diff --git a/ex20a.out b/ex20a.out index 5bbd3590..04b22563 100644 --- a/ex20a.out +++ b/ex20a.out @@ -248,15 +248,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 4.2188e-12 0 +Alpha D H2(aq)/H2O(l) 1 0 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha D HCO3-/H2O(l) 1 2.258e-09 0 Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.6517e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6396e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -4.5519e-12 0 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -274,7 +274,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 ----------------------------Description of solution---------------------------- pH = 8.199 Charge balance - pe = -2.782 Adjusted to redox equilibrium + pe = -2.783 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.300e-03 Mass of water (kg) = 9.968e-01 @@ -283,7 +283,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.660e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 41 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -295,9 +295,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 (0) H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.053e-24 - CH4 3.051e-24 3.053e-24 -23.515 -23.515 0.000 (0) - CH3D 1.901e-27 1.902e-27 -26.721 -26.721 0.000 (0) +C(-4) 3.106e-24 + CH4 3.104e-24 3.106e-24 -23.508 -23.508 0.000 (0) + CH3D 1.934e-27 1.935e-27 -26.714 -26.713 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.818e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) @@ -335,17 +335,17 @@ Ca 3.097e-04 CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 3.257e-18 - HD 3.256e-18 3.258e-18 -17.487 -17.487 0.000 (0) - D2 2.536e-22 2.537e-22 -21.596 -21.596 0.000 (0) +D(0) 3.271e-18 + HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) + D2 2.547e-22 2.548e-22 -21.594 -21.594 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 2.091e-14 - H2 1.045e-14 1.046e-14 -13.981 -13.981 0.000 (0) - HD 3.256e-18 3.258e-18 -17.487 -17.487 0.000 (0) +H(0) 2.100e-14 + H2 1.050e-14 1.050e-14 -13.979 -13.979 0.000 (0) + HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.341e-06 1.341e-06 -5.873 -5.872 0.000 (0) @@ -357,11 +357,11 @@ Na 1.385e-03 NaHC[18O]O2 2.688e-09 2.690e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.421 -64.421 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0) -[13C](-4) 3.385e-26 - [13C]H4 3.383e-26 3.384e-26 -25.471 -25.471 0.000 (0) - [13C]H3D 2.107e-29 2.109e-29 -28.676 -28.676 0.000 (0) + O2 0.000e+00 0.000e+00 -64.425 -64.425 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.822 -66.821 0.000 (0) +[13C](-4) 3.443e-26 + [13C]H4 3.441e-26 3.443e-26 -25.463 -25.463 0.000 (0) + [13C]H3D 2.144e-29 2.145e-29 -28.669 -28.669 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.879e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -394,19 +394,19 @@ O(0) 0.000e+00 HCO[18O]O- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -69.817 -69.817 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.822 -66.821 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -69.820 -69.820 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 - [13C]D4(g) -37.84 -40.70 -2.86 [13C]D4 - [13C]H2D2(g) -29.45 -33.09 -3.64 [13C]H2D2 - [13C]H3D(g) -25.82 -29.28 -3.46 [13C]H3D - [13C]H4(g) -22.61 -25.47 -2.86 [13C]H4 - [13C]HD3(g) -33.43 -36.89 -3.46 [13C]HD3 + [13C]D4(g) -37.83 -40.69 -2.86 [13C]D4 + [13C]H2D2(g) -29.44 -33.08 -3.64 [13C]H2D2 + [13C]H3D(g) -25.81 -29.27 -3.46 [13C]H3D + [13C]H4(g) -22.60 -25.46 -2.86 [13C]H4 + [13C]HD3(g) -33.42 -36.89 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [18O]2(g) -67.53 -69.82 -2.29 [18O]2 @@ -419,14 +419,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -35.89 -38.75 -2.86 CD4 - CH2D2(g) -27.49 -31.13 -3.64 CH2D2 - CH3D(g) -23.86 -27.32 -3.46 CH3D - CH4(g) -20.66 -23.52 -2.86 CH4 - CHD3(g) -31.48 -34.94 -3.46 CHD3 + CD4(g) -35.88 -38.74 -2.86 CD4 + CH2D2(g) -27.48 -31.12 -3.64 CH2D2 + CH3D(g) -23.85 -27.32 -3.46 CH3D + CH4(g) -20.65 -23.51 -2.86 CH4 + CHD3(g) -31.47 -34.93 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 CO[18O](g) -5.50 -7.28 -1.79 CO[18O] - D2(g) -18.45 -21.60 -3.15 D2 + D2(g) -18.44 -21.59 -3.15 D2 D2[18O](g) -11.89 -10.31 1.58 D2[18O] D2O(g) -9.19 -7.62 1.58 D2O H2(g) -10.83 -13.98 -3.15 H2 diff --git a/ex20b.out b/ex20b.out index 33d9607d..e64cba8e 100644 --- a/ex20b.out +++ b/ex20b.out @@ -1411,8 +1411,8 @@ Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7985e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.1094e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1439,7 +1439,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.869e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1451,8 +1451,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.350e-20 - CH4 1.350e-20 1.352e-20 -19.870 -19.869 0.001 (0) +C(-4) 1.342e-20 + CH4 1.342e-20 1.345e-20 -19.872 -19.871 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -1481,13 +1481,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.844e-14 - H2 3.422e-14 3.428e-14 -13.466 -13.465 0.001 (0) +H(0) 6.834e-14 + H2 3.417e-14 3.423e-14 -13.466 -13.466 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.452 -65.452 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.851 -67.851 0.001 (0) -[13C](-4) 1.478e-22 - [13C]H4 1.478e-22 1.481e-22 -21.830 -21.830 0.001 (0) + O2 0.000e+00 0.000e+00 -65.451 -65.451 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.850 -67.849 0.001 (0) +[13C](-4) 1.470e-22 + [13C]H4 1.470e-22 1.472e-22 -21.833 -21.832 0.001 (0) [13C](4) 6.440e-05 H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001 (0) @@ -1506,8 +1506,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) [13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154 (0) -[14C](-4) 9.167e-33 - [14C]H4 9.167e-33 9.182e-33 -32.038 -32.037 0.001 (0) +[14C](-4) 9.114e-33 + [14C]H4 9.114e-33 9.129e-33 -32.040 -32.040 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001 (0) @@ -1536,8 +1536,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.851 -67.851 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.853 -70.852 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.850 -67.849 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.851 -70.851 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1568,7 +1568,7 @@ O(0) 0.000e+00 CH4(g) -17.01 -19.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.31 -13.46 -3.15 H2 + H2(g) -10.32 -13.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.56 -65.45 -2.89 O2 @@ -1679,14 +1679,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6428e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7993e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.4425e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1711,9 +1711,9 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.874e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1725,8 +1725,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.073e-20 - CH4 1.073e-20 1.074e-20 -19.970 -19.969 0.001 (0) +C(-4) 1.082e-20 + CH4 1.082e-20 1.084e-20 -19.966 -19.965 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -1755,13 +1755,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.461e-14 - H2 3.231e-14 3.236e-14 -13.491 -13.490 0.001 (0) +H(0) 6.475e-14 + H2 3.238e-14 3.243e-14 -13.490 -13.489 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.402 -65.402 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.801 -67.801 0.001 (0) -[13C](-4) 1.175e-22 - [13C]H4 1.175e-22 1.177e-22 -21.930 -21.929 0.001 (0) + O2 0.000e+00 0.000e+00 -65.404 -65.404 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.803 -67.803 0.001 (0) +[13C](-4) 1.186e-22 + [13C]H4 1.186e-22 1.188e-22 -21.926 -21.925 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -1780,8 +1780,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 6.708e-33 - [14C]H4 6.708e-33 6.720e-33 -32.173 -32.173 0.001 (0) +[14C](-4) 6.767e-33 + [14C]H4 6.767e-33 6.778e-33 -32.170 -32.169 0.001 (0) [14C](4) 3.706e-15 H[14C]O3- 2.993e-15 2.739e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.231e-16 6.241e-16 -15.205 -15.205 0.001 (0) @@ -1810,8 +1810,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.801 -67.801 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.803 -70.802 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.803 -67.803 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.804 -70.804 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1953,14 +1953,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7694e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8472e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1978,16 +1978,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.782 Adjusted to redox equilibrium + pe = -1.809 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1999,8 +1999,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.520e-21 - CH4 5.520e-21 5.529e-21 -20.258 -20.257 0.001 (0) +C(-4) 9.183e-21 + CH4 9.183e-21 9.198e-21 -20.037 -20.036 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -2029,13 +2029,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.473e-14 - H2 2.736e-14 2.741e-14 -13.563 -13.562 0.001 (0) +H(0) 6.215e-14 + H2 3.108e-14 3.113e-14 -13.508 -13.507 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.258 -65.258 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.657 -67.657 0.001 (0) -[13C](-4) 6.055e-23 - [13C]H4 6.055e-23 6.065e-23 -22.218 -22.217 0.001 (0) + O2 0.000e+00 0.000e+00 -65.369 -65.368 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.768 -67.767 0.001 (0) +[13C](-4) 1.007e-22 + [13C]H4 1.007e-22 1.009e-22 -21.997 -21.996 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) @@ -2054,8 +2054,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 3.180e-33 - [14C]H4 3.180e-33 3.186e-33 -32.498 -32.497 0.001 (0) +[14C](-4) 5.291e-33 + [14C]H4 5.291e-33 5.300e-33 -32.276 -32.276 0.001 (0) [14C](4) 3.414e-15 H[14C]O3- 2.757e-15 2.523e-15 -14.560 -14.598 -0.039 (0) [14C]O2 5.740e-16 5.750e-16 -15.241 -15.240 0.001 (0) @@ -2084,22 +2084,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.657 -67.657 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.658 -70.658 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.768 -67.767 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.769 -70.768 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.36 -22.22 -2.86 [13C]H4 + [13C]H4(g) -19.14 -22.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -68.37 -70.66 -2.29 [18O]2 + [18O]2(g) -68.48 -70.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2113,14 +2113,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.40 -20.26 -2.86 CH4 + CH4(g) -17.18 -20.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.41 -13.56 -3.15 H2 + H2(g) -10.36 -13.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.37 -65.26 -2.89 O2 - O[18O](g) -65.07 -67.96 -2.89 O[18O] + O2(g) -62.48 -65.37 -2.89 O2 + O[18O](g) -65.18 -68.07 -2.89 O[18O] ------------------ @@ -2227,14 +2227,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6264e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5674e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2657e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2252,14 +2252,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.684 Adjusted to redox equilibrium + pe = -1.624 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 28 Total H = 1.110126e+02 @@ -2273,8 +2273,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.081e-22 - CH4 9.081e-22 9.096e-22 -21.042 -21.041 0.001 (0) +C(-4) 3.033e-22 + CH4 3.033e-22 3.038e-22 -21.518 -21.517 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2303,13 +2303,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.485e-14 - H2 1.743e-14 1.746e-14 -13.759 -13.758 0.001 (0) +H(0) 2.650e-14 + H2 1.325e-14 1.327e-14 -13.878 -13.877 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.866 -64.866 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.265 -67.265 0.001 (0) -[13C](-4) 9.969e-24 - [13C]H4 9.969e-24 9.985e-24 -23.001 -23.001 0.001 (0) + O2 0.000e+00 0.000e+00 -64.628 -64.628 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.027 -67.027 0.001 (0) +[13C](-4) 3.330e-24 + [13C]H4 3.330e-24 3.336e-24 -23.478 -23.477 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.208e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.095e-05 -4.961 -4.960 0.001 (0) @@ -2328,8 +2328,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.887 -0.154 (0) -[14C](-4) 4.820e-34 - [14C]H4 4.820e-34 4.828e-34 -33.317 -33.316 0.001 (0) +[14C](-4) 1.610e-34 + [14C]H4 1.610e-34 1.613e-34 -33.793 -33.792 0.001 (0) [14C](4) 3.145e-15 H[14C]O3- 2.540e-15 2.324e-15 -14.595 -14.634 -0.039 (0) [14C]O2 5.288e-16 5.297e-16 -15.277 -15.276 0.001 (0) @@ -2358,22 +2358,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.265 -67.265 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.266 -70.266 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.027 -67.027 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.028 -70.028 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.14 -23.00 -2.86 [13C]H4 + [13C]H4(g) -20.62 -23.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -30.46 -33.32 -2.86 [14C]H4 + [14C]H4(g) -30.93 -33.79 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -67.98 -70.27 -2.29 [18O]2 + [18O]2(g) -67.74 -70.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2387,14 +2387,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.18 -21.04 -2.86 CH4 + CH4(g) -18.66 -21.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.61 -13.76 -3.15 H2 + H2(g) -10.73 -13.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.97 -64.87 -2.89 O2 - O[18O](g) -64.67 -67.57 -2.89 O[18O] + O2(g) -61.74 -64.63 -2.89 O2 + O[18O](g) -64.44 -67.33 -2.89 O[18O] ------------------ @@ -2501,14 +2501,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5538e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6311e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2526,16 +2526,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.794 Adjusted to redox equilibrium + pe = -1.760 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2547,8 +2547,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.894e-21 - CH4 6.894e-21 6.905e-21 -20.162 -20.161 0.001 (0) +C(-4) 3.679e-21 + CH4 3.679e-21 3.685e-21 -20.434 -20.434 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2577,13 +2577,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.785e-14 - H2 2.893e-14 2.897e-14 -13.539 -13.538 0.001 (0) +H(0) 4.945e-14 + H2 2.472e-14 2.477e-14 -13.607 -13.606 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.307 -65.306 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.706 -67.705 0.001 (0) -[13C](-4) 7.574e-23 - [13C]H4 7.574e-23 7.587e-23 -22.121 -22.120 0.001 (0) + O2 0.000e+00 0.000e+00 -65.170 -65.169 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.569 -67.568 0.001 (0) +[13C](-4) 4.042e-23 + [13C]H4 4.042e-23 4.049e-23 -22.393 -22.393 0.001 (0) [13C](4) 6.462e-05 H[13C]O3- 5.212e-05 4.769e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) @@ -2602,8 +2602,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 3.371e-33 - [14C]H4 3.371e-33 3.377e-33 -32.472 -32.472 0.001 (0) +[14C](-4) 1.799e-33 + [14C]H4 1.799e-33 1.802e-33 -32.745 -32.744 0.001 (0) [14C](4) 2.897e-15 H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) [14C]O2 4.871e-16 4.879e-16 -15.312 -15.312 0.001 (0) @@ -2632,22 +2632,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.706 -67.705 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.707 -70.706 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.569 -67.568 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.570 -70.569 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.26 -22.12 -2.86 [13C]H4 + [13C]H4(g) -19.53 -22.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.61 -32.47 -2.86 [14C]H4 + [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -68.42 -70.71 -2.29 [18O]2 + [18O]2(g) -68.28 -70.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2661,14 +2661,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.30 -20.16 -2.86 CH4 + CH4(g) -17.57 -20.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.39 -13.54 -3.15 H2 + H2(g) -10.46 -13.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.41 -65.31 -2.89 O2 - O[18O](g) -65.11 -68.01 -2.89 O[18O] + O2(g) -62.28 -65.17 -2.89 O2 + O[18O](g) -64.98 -67.87 -2.89 O[18O] ------------------ @@ -2775,14 +2775,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7741e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7156e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.5479e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2800,16 +2800,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.603 Adjusted to redox equilibrium + pe = -1.650 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2821,8 +2821,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.064e-22 - CH4 2.064e-22 2.067e-22 -21.685 -21.685 0.001 (0) +C(-4) 4.933e-22 + CH4 4.933e-22 4.941e-22 -21.307 -21.306 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -2851,13 +2851,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.406e-14 - H2 1.203e-14 1.205e-14 -13.920 -13.919 0.001 (0) +H(0) 2.992e-14 + H2 1.496e-14 1.499e-14 -13.825 -13.824 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.545 -64.544 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.944 -66.943 0.001 (0) -[13C](-4) 2.269e-24 - [13C]H4 2.269e-24 2.273e-24 -23.644 -23.643 0.001 (0) + O2 0.000e+00 0.000e+00 -64.734 -64.733 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.132 0.001 (0) +[13C](-4) 5.423e-24 + [13C]H4 5.423e-24 5.432e-24 -23.266 -23.265 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -2876,8 +2876,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 9.297e-35 - [14C]H4 9.297e-35 9.312e-35 -34.032 -34.031 0.001 (0) +[14C](-4) 2.222e-34 + [14C]H4 2.222e-34 2.226e-34 -33.653 -33.653 0.001 (0) [14C](4) 2.669e-15 H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) [14C]O2 4.488e-16 4.495e-16 -15.348 -15.347 0.001 (0) @@ -2906,22 +2906,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.944 -66.943 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.945 -69.944 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.132 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.134 -70.133 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.78 -23.64 -2.86 [13C]H4 + [13C]H4(g) -20.41 -23.27 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -31.17 -34.03 -2.86 [14C]H4 + [14C]H4(g) -30.79 -33.65 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -67.65 -69.94 -2.29 [18O]2 + [18O]2(g) -67.84 -70.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2935,14 +2935,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.82 -21.68 -2.86 CH4 + CH4(g) -18.45 -21.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.77 -13.92 -3.15 H2 + H2(g) -10.67 -13.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.65 -64.54 -2.89 O2 - O[18O](g) -64.35 -67.24 -2.89 O[18O] + O2(g) -61.84 -64.73 -2.89 O2 + O[18O](g) -64.54 -67.43 -2.89 O[18O] ------------------ @@ -3047,12 +3047,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2786e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6993e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -3072,16 +3072,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.903 Adjusted to redox equilibrium + pe = 11.017 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.872e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3094,7 +3094,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.737 -121.737 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.649 -122.648 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3123,13 +3123,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.335e-39 - H2 1.168e-39 1.170e-39 -38.933 -38.932 0.001 (0) -O(0) 6.085e-15 - O2 3.030e-15 3.035e-15 -14.519 -14.518 0.001 (0) - O[18O] 1.209e-17 1.211e-17 -16.918 -16.917 0.001 (0) +H(0) 1.382e-39 + H2 6.909e-40 6.920e-40 -39.161 -39.160 0.001 (0) +O(0) 1.738e-14 + O2 8.655e-15 8.670e-15 -14.063 -14.062 0.001 (0) + O[18O] 3.454e-17 3.459e-17 -16.462 -16.461 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.696 -123.695 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.608 -124.607 0.001 (0) [13C](4) 6.471e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -3149,7 +3149,7 @@ O(0) 6.085e-15 H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.119 -134.119 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.031 -135.030 0.001 (0) [14C](4) 2.459e-15 H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) [14C]O2 4.134e-16 4.141e-16 -15.384 -15.383 0.001 (0) @@ -3177,23 +3177,23 @@ O(0) 6.085e-15 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.212e-17 - O[18O] 1.209e-17 1.211e-17 -16.918 -16.917 0.001 (0) - [18O]2 1.206e-20 1.208e-20 -19.919 -19.918 0.001 (0) +[18O](0) 3.461e-17 + O[18O] 3.454e-17 3.459e-17 -16.462 -16.461 0.001 (0) + [18O]2 3.445e-20 3.451e-20 -19.463 -19.462 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.84 -123.70 -2.86 [13C]H4 + [13C]H4(g) -121.75 -124.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -131.26 -134.12 -2.86 [14C]H4 + [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -17.63 -19.92 -2.29 [18O]2 + [18O]2(g) -17.17 -19.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3207,14 +3207,14 @@ O(0) 6.085e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.88 -121.74 -2.86 CH4 + CH4(g) -119.79 -122.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.78 -38.93 -3.15 H2 + H2(g) -36.01 -39.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.63 -14.52 -2.89 O2 - O[18O](g) -14.33 -17.22 -2.89 O[18O] + O2(g) -11.17 -14.06 -2.89 O2 + O[18O](g) -13.87 -16.76 -2.89 O[18O] ------------------ @@ -3319,12 +3319,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2847e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5787e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -3344,16 +3344,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.056 Adjusted to redox equilibrium + pe = 11.073 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.872e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3366,7 +3366,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.960 -122.959 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.092 -123.092 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3395,13 +3395,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.155e-39 - H2 5.777e-40 5.787e-40 -39.238 -39.238 0.001 (0) -O(0) 2.486e-14 - O2 1.238e-14 1.240e-14 -13.907 -13.907 0.001 (0) - O[18O] 4.939e-17 4.947e-17 -16.306 -16.306 0.001 (0) +H(0) 1.071e-39 + H2 5.353e-40 5.362e-40 -39.271 -39.271 0.001 (0) +O(0) 2.895e-14 + O2 1.442e-14 1.444e-14 -13.841 -13.840 0.001 (0) + O[18O] 5.753e-17 5.762e-17 -16.240 -16.239 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.918 -124.917 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.051 -125.050 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -3421,7 +3421,7 @@ O(0) 2.486e-14 H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.377 -135.377 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.510 -135.509 0.001 (0) [14C](4) 2.265e-15 H[14C]O3- 1.829e-15 1.674e-15 -14.738 -14.776 -0.039 (0) [14C]O2 3.808e-16 3.815e-16 -15.419 -15.419 0.001 (0) @@ -3449,23 +3449,23 @@ O(0) 2.486e-14 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.949e-17 - O[18O] 4.939e-17 4.947e-17 -16.306 -16.306 0.001 (0) - [18O]2 4.927e-20 4.936e-20 -19.307 -19.307 0.001 (0) +[18O](0) 5.764e-17 + O[18O] 5.753e-17 5.762e-17 -16.240 -16.239 0.001 (0) + [18O]2 5.739e-20 5.748e-20 -19.241 -19.240 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -132.52 -135.38 -2.86 [14C]H4 + [14C]H4(g) -132.65 -135.51 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -17.02 -19.31 -2.29 [18O]2 + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3479,14 +3479,14 @@ O(0) 2.486e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.10 -122.96 -2.86 CH4 + CH4(g) -120.23 -123.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.09 -39.24 -3.15 H2 + H2(g) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.01 -13.91 -2.89 O2 - O[18O](g) -13.71 -16.61 -2.89 O[18O] + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] ------------------ @@ -3591,12 +3591,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7143e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.79e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -3616,14 +3616,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.081 Adjusted to redox equilibrium + pe = 11.094 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110126e+02 @@ -3638,7 +3638,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.158 -123.157 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.264 -123.264 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3667,13 +3667,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.031e-39 - H2 5.154e-40 5.162e-40 -39.288 -39.287 0.001 (0) -O(0) 3.123e-14 - O2 1.555e-14 1.558e-14 -13.808 -13.807 0.001 (0) - O[18O] 6.206e-17 6.216e-17 -16.207 -16.206 0.001 (0) +H(0) 9.698e-40 + H2 4.849e-40 4.857e-40 -39.314 -39.314 0.001 (0) +O(0) 3.528e-14 + O2 1.757e-14 1.760e-14 -13.755 -13.754 0.001 (0) + O[18O] 7.012e-17 7.023e-17 -16.154 -16.153 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.116 -125.116 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.222 -125.222 0.001 (0) [13C](4) 6.478e-05 H[13C]O3- 5.225e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -3693,7 +3693,7 @@ O(0) 3.123e-14 H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.611 -135.611 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.717 -135.717 0.001 (0) [14C](4) 2.087e-15 H[14C]O3- 1.685e-15 1.542e-15 -14.773 -14.812 -0.039 (0) [14C]O2 3.508e-16 3.514e-16 -15.455 -15.454 0.001 (0) @@ -3721,23 +3721,23 @@ O(0) 3.123e-14 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.219e-17 - O[18O] 6.206e-17 6.216e-17 -16.207 -16.206 0.001 (0) - [18O]2 6.191e-20 6.201e-20 -19.208 -19.208 0.001 (0) +[18O](0) 7.026e-17 + O[18O] 7.012e-17 7.023e-17 -16.154 -16.153 0.001 (0) + [18O]2 6.995e-20 7.007e-20 -19.155 -19.154 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.26 -125.12 -2.86 [13C]H4 + [13C]H4(g) -122.36 -125.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -132.75 -135.61 -2.86 [14C]H4 + [14C]H4(g) -132.86 -135.72 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -16.92 -19.21 -2.29 [18O]2 + [18O]2(g) -16.86 -19.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3751,14 +3751,14 @@ O(0) 3.123e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.30 -123.16 -2.86 CH4 + CH4(g) -120.40 -123.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.92 -13.81 -2.89 O2 - O[18O](g) -13.62 -16.51 -2.89 O[18O] + O2(g) -10.86 -13.75 -2.89 O2 + O[18O](g) -13.56 -16.45 -2.89 O[18O] ------------------ @@ -3841,6 +3841,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9958 permil R(13C) CO2(aq) 1.10196e-02 -14.365 permil R(14C) CO2(aq) 3.24446e-13 27.592 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -3850,8 +3851,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9958 permil R(13C) CO3-2 1.10995e-02 -7.2172 permil R(14C) CO3-2 3.29169e-13 27.993 pmc - R(13C) CH4(aq) 1.10196e-02 -14.365 permil - R(14C) CH4(aq) 3.24446e-13 27.592 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11375e-02 -3.8212 permil R(14C) Calcite 3.31425e-13 28.185 pmc @@ -3864,15 +3863,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2237e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6995e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6394e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4211e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3890,16 +3888,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.280 Adjusted to redox equilibrium + pe = 10.737 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3911,8 +3909,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.317e-25 - CH4 5.317e-25 5.325e-25 -24.274 -24.274 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.410 -120.410 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -3941,13 +3939,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.422e-15 - H2 2.711e-15 2.715e-15 -14.567 -14.566 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.250 -63.249 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.649 -65.648 0.001 (0) -[13C](-4) 5.859e-27 - [13C]H4 5.859e-27 5.868e-27 -26.232 -26.231 0.001 (0) +H(0) 5.014e-39 + H2 2.507e-39 2.511e-39 -38.601 -38.600 0.001 (0) +O(0) 1.320e-15 + O2 6.574e-16 6.585e-16 -15.182 -15.181 0.001 (0) + O[18O] 2.623e-18 2.628e-18 -17.581 -17.580 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.368 -122.367 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.960 -4.959 0.001 (0) @@ -3966,8 +3964,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) -[14C](-4) 1.725e-37 - [14C]H4 1.725e-37 1.728e-37 -36.763 -36.763 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.899 -132.898 0.001 (0) [14C](4) 1.922e-15 H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) [14C]O2 3.232e-16 3.237e-16 -15.491 -15.490 0.001 (0) @@ -3995,23 +3993,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.649 -65.648 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.650 -68.649 0.001 (0) +[18O](0) 2.629e-18 + O[18O] 2.623e-18 2.628e-18 -17.581 -17.580 0.001 (0) + [18O]2 2.617e-21 2.621e-21 -20.582 -20.581 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.37 -26.23 -2.86 [13C]H4 + [13C]H4(g) -119.51 -122.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -33.90 -36.76 -2.86 [14C]H4 + [14C]H4(g) -130.04 -132.90 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -66.36 -68.65 -2.29 [18O]2 + [18O]2(g) -18.29 -20.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4025,14 +4023,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.41 -24.27 -2.86 CH4 + CH4(g) -117.55 -120.41 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.42 -14.57 -3.15 H2 + H2(g) -35.45 -38.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.36 -63.25 -2.89 O2 - O[18O](g) -63.06 -65.95 -2.89 O[18O] + O2(g) -12.29 -15.18 -2.89 O2 + O[18O](g) -14.99 -17.88 -2.89 O[18O] ------------------ @@ -4139,14 +4137,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7774e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7172e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4164,16 +4162,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.554 Adjusted to redox equilibrium + pe = -1.436 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4185,8 +4183,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.400e-23 - CH4 8.400e-23 8.413e-23 -22.076 -22.075 0.001 (0) +C(-4) 9.426e-24 + CH4 9.426e-24 9.441e-24 -23.026 -23.025 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4215,13 +4213,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.922e-14 - H2 9.611e-15 9.627e-15 -14.017 -14.017 0.001 (0) +H(0) 1.113e-14 + H2 5.563e-15 5.572e-15 -14.255 -14.254 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.349 -64.349 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.748 -66.748 0.001 (0) -[13C](-4) 9.260e-25 - [13C]H4 9.260e-25 9.275e-25 -24.033 -24.033 0.001 (0) + O2 0.000e+00 0.000e+00 -63.874 -63.874 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.273 -66.273 0.001 (0) +[13C](-4) 1.039e-25 + [13C]H4 1.039e-25 1.041e-25 -24.983 -24.983 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -4240,8 +4238,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) -[14C](-4) 2.511e-35 - [14C]H4 2.511e-35 2.515e-35 -34.600 -34.600 0.001 (0) +[14C](-4) 2.817e-36 + [14C]H4 2.817e-36 2.822e-36 -35.550 -35.549 0.001 (0) [14C](4) 1.771e-15 H[14C]O3- 1.430e-15 1.309e-15 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-16 2.982e-16 -15.526 -15.525 0.001 (0) @@ -4270,22 +4268,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.748 -66.748 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.749 -69.749 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.273 -66.273 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.274 -69.274 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.17 -24.03 -2.86 [13C]H4 + [13C]H4(g) -22.12 -24.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -31.74 -34.60 -2.86 [14C]H4 + [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -67.46 -69.75 -2.29 [18O]2 + [18O]2(g) -66.98 -69.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4299,14 +4297,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.22 -22.08 -2.86 CH4 + CH4(g) -20.16 -23.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.87 -14.02 -3.15 H2 + H2(g) -11.10 -14.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.46 -64.35 -2.89 O2 - O[18O](g) -64.16 -67.05 -2.89 O[18O] + O2(g) -60.98 -63.87 -2.89 O2 + O[18O](g) -63.68 -66.57 -2.89 O[18O] ------------------ @@ -4413,14 +4411,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8187e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6237e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5432e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4438,16 +4436,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.938 Adjusted to redox equilibrium + pe = -1.922 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 35 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4459,8 +4457,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.764e-20 - CH4 9.764e-20 9.780e-20 -19.010 -19.010 0.001 (0) +C(-4) 7.311e-20 + CH4 7.311e-20 7.323e-20 -19.136 -19.135 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4489,13 +4487,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.122e-13 - H2 5.612e-14 5.621e-14 -13.251 -13.250 0.001 (0) +H(0) 1.044e-13 + H2 5.220e-14 5.229e-14 -13.282 -13.282 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.882 -65.881 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.281 -68.280 0.001 (0) -[13C](-4) 1.077e-21 - [13C]H4 1.077e-21 1.079e-21 -20.968 -20.967 0.001 (0) + O2 0.000e+00 0.000e+00 -65.819 -65.819 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.218 -68.218 0.001 (0) +[13C](-4) 8.064e-22 + [13C]H4 8.064e-22 8.077e-22 -21.093 -21.093 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -4514,8 +4512,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) -[14C](-4) 2.688e-32 - [14C]H4 2.688e-32 2.693e-32 -31.570 -31.570 0.001 (0) +[14C](-4) 2.013e-32 + [14C]H4 2.013e-32 2.016e-32 -31.696 -31.695 0.001 (0) [14C](4) 1.631e-15 H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) [14C]O2 2.743e-16 2.747e-16 -15.562 -15.561 0.001 (0) @@ -4544,22 +4542,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.281 -68.280 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.282 -71.281 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.218 -68.218 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.219 -71.219 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.11 -20.97 -2.86 [13C]H4 + [13C]H4(g) -18.23 -21.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -68.99 -71.28 -2.29 [18O]2 + [18O]2(g) -68.93 -71.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4573,14 +4571,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.15 -19.01 -2.86 CH4 + CH4(g) -16.28 -19.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.10 -13.25 -3.15 H2 + H2(g) -10.13 -13.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.99 -65.88 -2.89 O2 - O[18O](g) -65.69 -68.58 -2.89 O[18O] + O2(g) -62.93 -65.82 -2.89 O2 + O[18O](g) -65.63 -68.52 -2.89 O[18O] ------------------ @@ -4687,13 +4685,13 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7004e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -4712,16 +4710,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.024 Adjusted to redox equilibrium + pe = -1.989 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4733,8 +4731,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.766e-19 - CH4 4.766e-19 4.774e-19 -18.322 -18.321 0.001 (0) +C(-4) 2.499e-19 + CH4 2.499e-19 2.503e-19 -18.602 -18.602 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -4763,13 +4761,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.668e-13 - H2 8.341e-14 8.355e-14 -13.079 -13.078 0.001 (0) +H(0) 1.420e-13 + H2 7.098e-14 7.109e-14 -13.149 -13.148 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.226 -66.226 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.625 -68.625 0.001 (0) -[13C](-4) 5.259e-21 - [13C]H4 5.259e-21 5.268e-21 -20.279 -20.278 0.001 (0) + O2 0.000e+00 0.000e+00 -66.086 -66.085 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.485 -68.484 0.001 (0) +[13C](-4) 2.757e-21 + [13C]H4 2.757e-21 2.761e-21 -20.560 -20.559 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -4788,8 +4786,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 1.209e-31 - [14C]H4 1.209e-31 1.211e-31 -30.918 -30.917 0.001 (0) +[14C](-4) 6.338e-32 + [14C]H4 6.338e-32 6.348e-32 -31.198 -31.197 0.001 (0) [14C](4) 1.503e-15 H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) [14C]O2 2.527e-16 2.531e-16 -15.597 -15.597 0.001 (0) @@ -4818,22 +4816,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.625 -68.625 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.626 -71.626 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.485 -68.484 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.486 -71.485 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.42 -20.28 -2.86 [13C]H4 + [13C]H4(g) -17.70 -20.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -28.06 -30.92 -2.86 [14C]H4 + [14C]H4(g) -28.34 -31.20 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -69.34 -71.63 -2.29 [18O]2 + [18O]2(g) -69.20 -71.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4847,14 +4845,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.46 -18.32 -2.86 CH4 + CH4(g) -15.74 -18.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.93 -13.08 -3.15 H2 + H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.33 -66.23 -2.89 O2 - O[18O](g) -66.03 -68.93 -2.89 O[18O] + O2(g) -63.19 -66.09 -2.89 O2 + O[18O](g) -65.89 -68.79 -2.89 O[18O] ------------------ @@ -4961,14 +4959,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.727e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7374e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4986,14 +4984,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.020 Adjusted to redox equilibrium + pe = -1.985 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110126e+02 @@ -5007,8 +5005,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.482e-19 - CH4 4.482e-19 4.489e-19 -18.349 -18.348 0.001 (0) +C(-4) 2.330e-19 + CH4 2.330e-19 2.334e-19 -18.633 -18.632 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5037,13 +5035,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.643e-13 - H2 8.214e-14 8.227e-14 -13.085 -13.085 0.001 (0) +H(0) 1.395e-13 + H2 6.975e-14 6.986e-14 -13.156 -13.156 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.213 -66.212 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.612 -68.611 0.001 (0) -[13C](-4) 4.947e-21 - [13C]H4 4.947e-21 4.955e-21 -20.306 -20.305 0.001 (0) + O2 0.000e+00 0.000e+00 -66.071 -66.070 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.470 -68.469 0.001 (0) +[13C](-4) 2.572e-21 + [13C]H4 2.572e-21 2.576e-21 -20.590 -20.589 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.236e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -5062,8 +5060,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 1.047e-31 - [14C]H4 1.047e-31 1.049e-31 -30.980 -30.979 0.001 (0) +[14C](-4) 5.444e-32 + [14C]H4 5.444e-32 5.453e-32 -31.264 -31.263 0.001 (0) [14C](4) 1.384e-15 H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) [14C]O2 2.328e-16 2.332e-16 -15.633 -15.632 0.001 (0) @@ -5092,22 +5090,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.612 -68.611 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.613 -71.612 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.470 -68.469 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.471 -71.470 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.44 -20.30 -2.86 [13C]H4 + [13C]H4(g) -17.73 -20.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.12 -30.98 -2.86 [14C]H4 + [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -69.32 -71.61 -2.29 [18O]2 + [18O]2(g) -69.18 -71.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5121,14 +5119,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.49 -18.35 -2.86 CH4 + CH4(g) -15.77 -18.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.93 -13.08 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.32 -66.21 -2.89 O2 - O[18O](g) -66.02 -68.91 -2.89 O[18O] + O2(g) -63.18 -66.07 -2.89 O2 + O[18O](g) -65.88 -68.77 -2.89 O[18O] ------------------ @@ -5235,14 +5233,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7542e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6979e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5260,16 +5258,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.998 Adjusted to redox equilibrium + pe = -2.022 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5281,8 +5279,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.949e-19 - CH4 2.949e-19 2.954e-19 -18.530 -18.530 0.001 (0) +C(-4) 4.658e-19 + CH4 4.658e-19 4.666e-19 -18.332 -18.331 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5311,13 +5309,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.480e-13 - H2 7.398e-14 7.410e-14 -13.131 -13.130 0.001 (0) +H(0) 1.659e-13 + H2 8.294e-14 8.307e-14 -13.081 -13.081 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.122 -66.121 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.521 -68.520 0.001 (0) -[13C](-4) 3.257e-21 - [13C]H4 3.257e-21 3.262e-21 -20.487 -20.487 0.001 (0) + O2 0.000e+00 0.000e+00 -66.221 -66.221 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.620 -68.620 0.001 (0) +[13C](-4) 5.144e-21 + [13C]H4 5.144e-21 5.152e-21 -20.289 -20.288 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -5336,8 +5334,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 6.349e-32 - [14C]H4 6.349e-32 6.359e-32 -31.197 -31.197 0.001 (0) +[14C](-4) 1.003e-31 + [14C]H4 1.003e-31 1.004e-31 -30.999 -30.998 0.001 (0) [14C](4) 1.275e-15 H[14C]O3- 1.030e-15 9.425e-16 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-16 2.148e-16 -15.669 -15.668 0.001 (0) @@ -5366,22 +5364,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.521 -68.520 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.522 -71.521 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.620 -68.620 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.621 -71.621 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.63 -20.49 -2.86 [13C]H4 + [13C]H4(g) -17.43 -20.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -28.34 -31.20 -2.86 [14C]H4 + [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -69.23 -71.52 -2.29 [18O]2 + [18O]2(g) -69.33 -71.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5395,14 +5393,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.67 -18.53 -2.86 CH4 + CH4(g) -15.47 -18.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.98 -13.13 -3.15 H2 + H2(g) -9.93 -13.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.23 -66.12 -2.89 O2 - O[18O](g) -65.93 -68.82 -2.89 O[18O] + O2(g) -63.33 -66.22 -2.89 O2 + O[18O](g) -66.03 -68.92 -2.89 O[18O] ------------------ @@ -5509,14 +5507,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6985e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6402e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.632e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5534,16 +5532,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.993 Adjusted to redox equilibrium + pe = -2.036 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 1.875e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5555,8 +5553,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.696e-19 - CH4 2.696e-19 2.701e-19 -18.569 -18.569 0.001 (0) +C(-4) 5.997e-19 + CH4 5.997e-19 6.007e-19 -18.222 -18.221 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5585,13 +5583,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.447e-13 - H2 7.234e-14 7.246e-14 -13.141 -13.140 0.001 (0) +H(0) 1.767e-13 + H2 8.835e-14 8.849e-14 -13.054 -13.053 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.103 -66.102 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.502 -68.501 0.001 (0) -[13C](-4) 2.978e-21 - [13C]H4 2.978e-21 2.983e-21 -20.526 -20.525 0.001 (0) + O2 0.000e+00 0.000e+00 -66.276 -66.276 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.675 -68.675 0.001 (0) +[13C](-4) 6.624e-21 + [13C]H4 6.624e-21 6.635e-21 -20.179 -20.178 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -5610,8 +5608,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 5.347e-32 - [14C]H4 5.347e-32 5.356e-32 -31.272 -31.271 0.001 (0) +[14C](-4) 1.189e-31 + [14C]H4 1.189e-31 1.191e-31 -30.925 -30.924 0.001 (0) [14C](4) 1.175e-15 H[14C]O3- 9.489e-16 8.683e-16 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-16 1.979e-16 -15.704 -15.704 0.001 (0) @@ -5640,22 +5638,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.502 -68.501 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.503 -71.502 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.675 -68.675 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.676 -71.676 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 + [13C]H4(g) -17.32 -20.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [14C]H4(g) -28.06 -30.92 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 + [18O]2(g) -69.39 -71.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5669,14 +5667,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.71 -18.57 -2.86 CH4 + CH4(g) -15.36 -18.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 + H2(g) -9.90 -13.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] + O2(g) -63.38 -66.28 -2.89 O2 + O[18O](g) -66.08 -68.98 -2.89 O[18O] ------------------ @@ -5783,14 +5781,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7694e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7126e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.4377e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5808,16 +5806,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.062 Adjusted to redox equilibrium + pe = -2.094 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 1.874e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5829,8 +5827,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.624e-19 - CH4 9.624e-19 9.640e-19 -18.017 -18.016 0.001 (0) +C(-4) 1.749e-18 + CH4 1.749e-18 1.751e-18 -17.757 -17.757 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -5859,13 +5857,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.989e-13 - H2 9.943e-14 9.960e-14 -13.002 -13.002 0.001 (0) +H(0) 2.309e-13 + H2 1.154e-13 1.156e-13 -12.938 -12.937 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.379 -66.378 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.778 -68.777 0.001 (0) -[13C](-4) 1.063e-20 - [13C]H4 1.063e-20 1.065e-20 -19.973 -19.973 0.001 (0) + O2 0.000e+00 0.000e+00 -66.509 -66.508 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.908 -68.907 0.001 (0) +[13C](-4) 1.932e-20 + [13C]H4 1.932e-20 1.935e-20 -19.714 -19.713 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -5884,8 +5882,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) -[14C](-4) 1.758e-31 - [14C]H4 1.758e-31 1.761e-31 -30.755 -30.754 0.001 (0) +[14C](-4) 3.194e-31 + [14C]H4 3.194e-31 3.200e-31 -30.496 -30.495 0.001 (0) [14C](4) 1.082e-15 H[14C]O3- 8.742e-16 7.999e-16 -15.058 -15.097 -0.039 (0) [14C]O2 1.820e-16 1.823e-16 -15.740 -15.739 0.001 (0) @@ -5914,22 +5912,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.778 -68.777 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.779 -71.778 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.908 -68.907 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.909 -71.908 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.11 -19.97 -2.86 [13C]H4 + [13C]H4(g) -16.85 -19.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -27.89 -30.75 -2.86 [14C]H4 + [14C]H4(g) -27.63 -30.49 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -69.49 -71.78 -2.29 [18O]2 + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5943,14 +5941,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.16 -18.02 -2.86 CH4 + CH4(g) -14.90 -17.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.85 -13.00 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.49 -66.38 -2.89 O2 - O[18O](g) -66.19 -69.08 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] ------------------ @@ -6057,14 +6055,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7035e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7812e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.6645e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.5527e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6082,14 +6080,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.069 Adjusted to redox equilibrium + pe = -2.113 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 1.874e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110126e+02 @@ -6103,8 +6101,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.099e-18 - CH4 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) +C(-4) 2.479e-18 + CH4 2.479e-18 2.483e-18 -17.606 -17.605 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6133,13 +6131,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.056e-13 - H2 1.028e-13 1.030e-13 -12.988 -12.987 0.001 (0) +H(0) 2.519e-13 + H2 1.260e-13 1.262e-13 -12.900 -12.899 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.408 -66.407 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.807 -68.806 0.001 (0) -[13C](-4) 1.214e-20 - [13C]H4 1.214e-20 1.216e-20 -19.916 -19.915 0.001 (0) + O2 0.000e+00 0.000e+00 -66.584 -66.584 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.983 -68.983 0.001 (0) +[13C](-4) 2.739e-20 + [13C]H4 2.739e-20 2.744e-20 -19.562 -19.562 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -6158,8 +6156,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 1.849e-31 - [14C]H4 1.849e-31 1.852e-31 -30.733 -30.732 0.001 (0) +[14C](-4) 4.171e-31 + [14C]H4 4.171e-31 4.178e-31 -30.380 -30.379 0.001 (0) [14C](4) 9.970e-16 H[14C]O3- 8.053e-16 7.369e-16 -15.094 -15.133 -0.039 (0) [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) @@ -6188,22 +6186,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.807 -68.806 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.808 -71.807 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.983 -68.983 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.984 -71.984 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.05 -19.91 -2.86 [13C]H4 + [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -27.87 -30.73 -2.86 [14C]H4 + [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -69.52 -71.81 -2.29 [18O]2 + [18O]2(g) -69.69 -71.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6217,14 +6215,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.10 -17.96 -2.86 CH4 + CH4(g) -14.75 -17.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 + H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.51 -66.41 -2.89 O2 - O[18O](g) -66.21 -69.11 -2.89 O[18O] + O2(g) -63.69 -66.58 -2.89 O2 + O[18O](g) -66.39 -69.28 -2.89 O[18O] ------------------ @@ -6331,14 +6329,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7033e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7811e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0547e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6356,16 +6354,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.026 Adjusted to redox equilibrium + pe = -2.079 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 1.874e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6377,8 +6375,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.958e-19 - CH4 4.958e-19 4.966e-19 -18.305 -18.304 0.001 (0) +C(-4) 1.316e-18 + CH4 1.316e-18 1.318e-18 -17.881 -17.880 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6407,13 +6405,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.685e-13 - H2 8.424e-14 8.438e-14 -13.074 -13.074 0.001 (0) +H(0) 2.150e-13 + H2 1.075e-13 1.077e-13 -12.969 -12.968 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.235 -66.234 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.634 -68.633 0.001 (0) -[13C](-4) 5.480e-21 - [13C]H4 5.480e-21 5.489e-21 -20.261 -20.260 0.001 (0) + O2 0.000e+00 0.000e+00 -66.447 -66.446 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) +[13C](-4) 1.454e-20 + [13C]H4 1.454e-20 1.457e-20 -19.837 -19.837 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -6432,8 +6430,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 7.687e-32 - [14C]H4 7.687e-32 7.699e-32 -31.114 -31.114 0.001 (0) +[14C](-4) 2.040e-31 + [14C]H4 2.040e-31 2.043e-31 -30.690 -30.690 0.001 (0) [14C](4) 9.185e-16 H[14C]O3- 7.419e-16 6.788e-16 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) @@ -6462,22 +6460,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.634 -68.633 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.635 -71.634 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.847 -71.846 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.40 -20.26 -2.86 [13C]H4 + [13C]H4(g) -16.98 -19.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -28.25 -31.11 -2.86 [14C]H4 + [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -69.34 -71.63 -2.29 [18O]2 + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6491,14 +6489,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.44 -18.30 -2.86 CH4 + CH4(g) -15.02 -17.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.92 -13.07 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.34 -66.23 -2.89 O2 - O[18O](g) -66.04 -68.93 -2.89 O[18O] + O2(g) -63.55 -66.45 -2.89 O2 + O[18O](g) -66.25 -69.15 -2.89 O[18O] ------------------ @@ -6605,14 +6603,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6841e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6941e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5432e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6630,16 +6628,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.109 Adjusted to redox equilibrium + pe = -2.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.877e-14 + Electrical balance (eq) = 1.874e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6651,8 +6649,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.290e-18 - CH4 2.290e-18 2.294e-18 -17.640 -17.639 0.001 (0) +C(-4) 4.566e-18 + CH4 4.566e-18 4.573e-18 -17.341 -17.340 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6681,13 +6679,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.470e-13 - H2 1.235e-13 1.237e-13 -12.908 -12.908 0.001 (0) +H(0) 2.935e-13 + H2 1.467e-13 1.470e-13 -12.833 -12.833 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.567 -66.567 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.966 -68.966 0.001 (0) -[13C](-4) 2.532e-20 - [13C]H4 2.532e-20 2.536e-20 -19.596 -19.596 0.001 (0) + O2 0.000e+00 0.000e+00 -66.717 -66.716 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.116 -69.115 0.001 (0) +[13C](-4) 5.048e-20 + [13C]H4 5.048e-20 5.056e-20 -19.297 -19.296 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -6706,8 +6704,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) -[14C](-4) 3.271e-31 - [14C]H4 3.271e-31 3.277e-31 -30.485 -30.485 0.001 (0) +[14C](-4) 6.521e-31 + [14C]H4 6.521e-31 6.532e-31 -30.186 -30.185 0.001 (0) [14C](4) 8.461e-16 H[14C]O3- 6.834e-16 6.253e-16 -15.165 -15.204 -0.039 (0) [14C]O2 1.423e-16 1.425e-16 -15.847 -15.846 0.001 (0) @@ -6736,22 +6734,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.966 -68.966 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.967 -71.967 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.116 -69.115 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.117 -72.116 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 + [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -27.62 -30.48 -2.86 [14C]H4 + [14C]H4(g) -27.32 -30.18 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -69.68 -71.97 -2.29 [18O]2 + [18O]2(g) -69.83 -72.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6765,14 +6763,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.78 -17.64 -2.86 CH4 + CH4(g) -14.48 -17.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.57 -2.89 O2 - O[18O](g) -66.37 -69.27 -2.89 O[18O] + O2(g) -63.82 -66.72 -2.89 O2 + O[18O](g) -66.52 -69.42 -2.89 O[18O] ------------------ @@ -6879,14 +6877,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.79e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6777e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.5527e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6904,16 +6902,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.151 Adjusted to redox equilibrium + pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6925,8 +6923,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.008e-18 - CH4 5.008e-18 5.016e-18 -17.300 -17.300 0.001 (0) +C(-4) 7.531e-18 + CH4 7.531e-18 7.543e-18 -17.123 -17.122 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -6955,13 +6953,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.004e-13 - H2 1.502e-13 1.504e-13 -12.823 -12.823 0.001 (0) +H(0) 3.326e-13 + H2 1.663e-13 1.666e-13 -12.779 -12.778 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.737 -66.736 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.136 -69.135 0.001 (0) -[13C](-4) 5.538e-20 - [13C]H4 5.538e-20 5.547e-20 -19.257 -19.256 0.001 (0) + O2 0.000e+00 0.000e+00 -66.826 -66.825 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.225 -69.224 0.001 (0) +[13C](-4) 8.328e-20 + [13C]H4 8.328e-20 8.342e-20 -19.079 -19.079 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -6980,8 +6978,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 6.589e-31 - [14C]H4 6.589e-31 6.600e-31 -30.181 -30.180 0.001 (0) +[14C](-4) 9.909e-31 + [14C]H4 9.909e-31 9.925e-31 -30.004 -30.003 0.001 (0) [14C](4) 7.795e-16 H[14C]O3- 6.296e-16 5.761e-16 -15.201 -15.240 -0.039 (0) [14C]O2 1.311e-16 1.313e-16 -15.883 -15.882 0.001 (0) @@ -7010,22 +7008,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.136 -69.135 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.137 -72.136 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.225 -69.224 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.226 -72.225 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.40 -19.26 -2.86 [13C]H4 + [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.32 -30.18 -2.86 [14C]H4 + [14C]H4(g) -27.14 -30.00 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -69.85 -72.14 -2.29 [18O]2 + [18O]2(g) -69.93 -72.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7039,14 +7037,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.44 -17.30 -2.86 CH4 + CH4(g) -14.26 -17.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.67 -12.82 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.84 -66.74 -2.89 O2 - O[18O](g) -66.54 -69.44 -2.89 O[18O] + O2(g) -63.93 -66.83 -2.89 O2 + O[18O](g) -66.63 -69.53 -2.89 O[18O] ------------------ @@ -7153,14 +7151,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7608e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7011e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7178,16 +7176,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.210 Adjusted to redox equilibrium + pe = -2.225 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7199,8 +7197,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.477e-17 - CH4 1.477e-17 1.479e-17 -16.831 -16.830 0.001 (0) +C(-4) 1.963e-17 + CH4 1.963e-17 1.966e-17 -16.707 -16.706 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7229,13 +7227,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.936e-13 - H2 1.968e-13 1.971e-13 -12.706 -12.705 0.001 (0) +H(0) 4.226e-13 + H2 2.113e-13 2.117e-13 -12.675 -12.674 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.972 -66.971 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.371 -69.370 0.001 (0) -[13C](-4) 1.633e-19 - [13C]H4 1.633e-19 1.636e-19 -18.787 -18.786 0.001 (0) + O2 0.000e+00 0.000e+00 -67.034 -67.033 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.433 -69.432 0.001 (0) +[13C](-4) 2.171e-19 + [13C]H4 2.171e-19 2.175e-19 -18.663 -18.663 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7254,8 +7252,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.790e-30 - [14C]H4 1.790e-30 1.793e-30 -29.747 -29.746 0.001 (0) +[14C](-4) 2.379e-30 + [14C]H4 2.379e-30 2.383e-30 -29.624 -29.623 0.001 (0) [14C](4) 7.181e-16 H[14C]O3- 5.800e-16 5.307e-16 -15.237 -15.275 -0.039 (0) [14C]O2 1.207e-16 1.209e-16 -15.918 -15.917 0.001 (0) @@ -7284,22 +7282,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.371 -69.370 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.372 -72.371 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.433 -69.432 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.434 -72.433 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 + [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -26.89 -29.75 -2.86 [14C]H4 + [14C]H4(g) -26.76 -29.62 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + [18O]2(g) -70.14 -72.43 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7313,14 +7311,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.97 -16.83 -2.86 CH4 + CH4(g) -13.85 -16.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 + H2(g) -9.52 -12.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.08 -66.97 -2.89 O2 - O[18O](g) -66.78 -69.67 -2.89 O[18O] + O2(g) -64.14 -67.03 -2.89 O2 + O[18O](g) -66.84 -69.73 -2.89 O[18O] ------------------ @@ -7427,14 +7425,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7985e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9041e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7452,16 +7450,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.199 Adjusted to redox equilibrium + pe = -2.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7473,8 +7471,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.201e-17 - CH4 1.201e-17 1.203e-17 -16.921 -16.920 0.001 (0) +C(-4) 1.513e-17 + CH4 1.513e-17 1.515e-17 -16.820 -16.819 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7503,13 +7501,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.737e-13 - H2 1.869e-13 1.872e-13 -12.728 -12.728 0.001 (0) +H(0) 3.960e-13 + H2 1.980e-13 1.983e-13 -12.703 -12.703 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.927 -66.926 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) -[13C](-4) 1.328e-19 - [13C]H4 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) + O2 0.000e+00 0.000e+00 -66.977 -66.976 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.376 -69.375 0.001 (0) +[13C](-4) 1.674e-19 + [13C]H4 1.674e-19 1.676e-19 -18.776 -18.776 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7528,8 +7526,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.341e-30 - [14C]H4 1.341e-30 1.343e-30 -29.873 -29.872 0.001 (0) +[14C](-4) 1.689e-30 + [14C]H4 1.689e-30 1.692e-30 -29.772 -29.772 0.001 (0) [14C](4) 6.615e-16 H[14C]O3- 5.343e-16 4.889e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) @@ -7558,22 +7556,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.327 -72.326 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.376 -69.375 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.377 -72.377 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]H4(g) -15.92 -18.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -27.01 -29.87 -2.86 [14C]H4 + [14C]H4(g) -26.91 -29.77 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -70.09 -72.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7587,14 +7585,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.06 -16.92 -2.86 CH4 + CH4(g) -13.96 -16.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.55 -12.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.93 -2.89 O2 - O[18O](g) -66.73 -69.63 -2.89 O[18O] + O2(g) -64.08 -66.98 -2.89 O2 + O[18O](g) -66.78 -69.68 -2.89 O[18O] ------------------ @@ -7701,14 +7699,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7911e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7726,16 +7724,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.215 Adjusted to redox equilibrium + pe = -2.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7747,8 +7745,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.617e-17 - CH4 1.617e-17 1.619e-17 -16.791 -16.791 0.001 (0) +C(-4) 1.647e-17 + CH4 1.647e-17 1.650e-17 -16.783 -16.783 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -7777,13 +7775,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.026e-13 - H2 2.013e-13 2.016e-13 -12.696 -12.695 0.001 (0) +H(0) 4.045e-13 + H2 2.022e-13 2.026e-13 -12.694 -12.693 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.992 -66.991 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.391 -69.390 0.001 (0) -[13C](-4) 1.789e-19 - [13C]H4 1.789e-19 1.792e-19 -18.747 -18.747 0.001 (0) + O2 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) +[13C](-4) 1.822e-19 + [13C]H4 1.822e-19 1.825e-19 -18.739 -18.739 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7802,8 +7800,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.663e-30 - [14C]H4 1.663e-30 1.666e-30 -29.779 -29.778 0.001 (0) +[14C](-4) 1.694e-30 + [14C]H4 1.694e-30 1.697e-30 -29.771 -29.770 0.001 (0) [14C](4) 6.094e-16 H[14C]O3- 4.922e-16 4.504e-16 -15.308 -15.346 -0.039 (0) [14C]O2 1.025e-16 1.026e-16 -15.989 -15.989 0.001 (0) @@ -7832,19 +7830,19 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.391 -69.390 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.392 -72.391 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.396 -72.395 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.89 -18.75 -2.86 [13C]H4 + [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -26.92 -29.78 -2.86 [14C]H4 + [14C]H4(g) -26.91 -29.77 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] [18O]2(g) -70.10 -72.39 -2.29 [18O]2 @@ -7861,10 +7859,10 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.93 -16.79 -2.86 CH4 + CH4(g) -13.92 -16.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.55 -12.70 -3.15 H2 + H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.10 -66.99 -2.89 O2 @@ -7975,14 +7973,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7726e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5391e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8000,16 +7998,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.192 Adjusted to redox equilibrium + pe = -2.184 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.472e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8021,8 +8019,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.053e-17 - CH4 1.053e-17 1.054e-17 -16.978 -16.977 0.001 (0) +C(-4) 9.132e-18 + CH4 9.132e-18 9.147e-18 -17.039 -17.039 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8051,13 +8049,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.617e-13 - H2 1.808e-13 1.811e-13 -12.743 -12.742 0.001 (0) +H(0) 3.490e-13 + H2 1.745e-13 1.748e-13 -12.758 -12.757 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.898 -66.898 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.297 -69.297 0.001 (0) -[13C](-4) 1.165e-19 - [13C]H4 1.165e-19 1.167e-19 -18.934 -18.933 0.001 (0) + O2 0.000e+00 0.000e+00 -66.868 -66.867 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) +[13C](-4) 1.010e-19 + [13C]H4 1.010e-19 1.012e-19 -18.995 -18.995 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8076,8 +8074,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 9.975e-31 - [14C]H4 9.975e-31 9.991e-31 -30.001 -30.000 0.001 (0) +[14C](-4) 8.653e-31 + [14C]H4 8.653e-31 8.668e-31 -30.063 -30.062 0.001 (0) [14C](4) 5.614e-16 H[14C]O3- 4.534e-16 4.149e-16 -15.343 -15.382 -0.039 (0) [14C]O2 9.440e-17 9.455e-17 -16.025 -16.024 0.001 (0) @@ -8106,22 +8104,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.297 -69.297 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.298 -72.298 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.268 -72.267 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.07 -18.93 -2.86 [13C]H4 + [13C]H4(g) -16.13 -18.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.14 -30.00 -2.86 [14C]H4 + [14C]H4(g) -27.20 -30.06 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -70.01 -72.30 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8135,14 +8133,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.12 -16.98 -2.86 CH4 + CH4(g) -14.18 -17.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 + H2(g) -9.61 -12.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.01 -66.90 -2.89 O2 - O[18O](g) -66.71 -69.60 -2.89 O[18O] + O2(g) -63.97 -66.87 -2.89 O2 + O[18O](g) -66.67 -69.57 -2.89 O[18O] ------------------ @@ -8249,14 +8247,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7213e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6264e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.885e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8274,16 +8272,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.170 Adjusted to redox equilibrium + pe = -2.180 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.472e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8295,8 +8293,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.080e-18 - CH4 7.080e-18 7.091e-18 -17.150 -17.149 0.001 (0) +C(-4) 8.554e-18 + CH4 8.554e-18 8.569e-18 -17.068 -17.067 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8325,13 +8323,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.275e-13 - H2 1.638e-13 1.640e-13 -12.786 -12.785 0.001 (0) +H(0) 3.434e-13 + H2 1.717e-13 1.720e-13 -12.765 -12.765 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.812 -66.812 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.211 -69.211 0.001 (0) -[13C](-4) 7.835e-20 - [13C]H4 7.835e-20 7.848e-20 -19.106 -19.105 0.001 (0) + O2 0.000e+00 0.000e+00 -66.853 -66.853 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.252 -69.252 0.001 (0) +[13C](-4) 9.467e-20 + [13C]H4 9.467e-20 9.483e-20 -19.024 -19.023 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8350,8 +8348,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 6.180e-31 - [14C]H4 6.180e-31 6.190e-31 -30.209 -30.208 0.001 (0) +[14C](-4) 7.468e-31 + [14C]H4 7.468e-31 7.480e-31 -30.127 -30.126 0.001 (0) [14C](4) 5.172e-16 H[14C]O3- 4.177e-16 3.822e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) @@ -8380,22 +8378,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.211 -69.211 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.212 -72.212 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.252 -69.252 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.253 -72.253 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 + [13C]H4(g) -16.16 -19.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.35 -30.21 -2.86 [14C]H4 + [14C]H4(g) -27.27 -30.13 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -69.92 -72.21 -2.29 [18O]2 + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8409,14 +8407,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.29 -17.15 -2.86 CH4 + CH4(g) -14.21 -17.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.64 -12.79 -3.15 H2 + H2(g) -9.61 -12.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] + O2(g) -63.96 -66.85 -2.89 O2 + O[18O](g) -66.66 -69.55 -2.89 O[18O] ------------------ @@ -8523,14 +8521,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7392e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4433e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8548,14 +8546,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.095 Adjusted to redox equilibrium + pe = -2.121 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110126e+02 @@ -8569,8 +8567,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.783e-18 - CH4 1.783e-18 1.786e-18 -17.749 -17.748 0.001 (0) +C(-4) 2.891e-18 + CH4 2.891e-18 2.896e-18 -17.539 -17.538 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8599,13 +8597,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.320e-13 - H2 1.160e-13 1.162e-13 -12.935 -12.935 0.001 (0) +H(0) 2.618e-13 + H2 1.309e-13 1.311e-13 -12.883 -12.882 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.513 -66.512 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.912 -68.911 0.001 (0) -[13C](-4) 1.974e-20 - [13C]H4 1.974e-20 1.977e-20 -19.705 -19.704 0.001 (0) + O2 0.000e+00 0.000e+00 -66.618 -66.617 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0) +[13C](-4) 3.200e-20 + [13C]H4 3.200e-20 3.206e-20 -19.495 -19.494 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8624,8 +8622,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.434e-31 - [14C]H4 1.434e-31 1.437e-31 -30.843 -30.843 0.001 (0) +[14C](-4) 2.325e-31 + [14C]H4 2.325e-31 2.329e-31 -30.634 -30.633 0.001 (0) [14C](4) 4.764e-16 H[14C]O3- 3.848e-16 3.521e-16 -15.415 -15.453 -0.039 (0) [14C]O2 8.011e-17 8.024e-17 -16.096 -16.096 0.001 (0) @@ -8654,22 +8652,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.912 -68.911 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.913 -71.912 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.018 -72.017 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.84 -19.70 -2.86 [13C]H4 + [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -27.98 -30.84 -2.86 [14C]H4 + [14C]H4(g) -27.77 -30.63 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -69.62 -71.91 -2.29 [18O]2 + [18O]2(g) -69.73 -72.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8683,14 +8681,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.89 -17.75 -2.86 CH4 + CH4(g) -14.68 -17.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 + H2(g) -9.73 -12.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -63.72 -66.62 -2.89 O2 + O[18O](g) -66.42 -69.32 -2.89 O[18O] ------------------ @@ -8797,14 +8795,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6541e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7644e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8822,16 +8820,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.109 Adjusted to redox equilibrium + pe = -2.134 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8843,8 +8841,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.287e-18 - CH4 2.287e-18 2.291e-18 -17.641 -17.640 0.001 (0) +C(-4) 3.612e-18 + CH4 3.612e-18 3.618e-18 -17.442 -17.442 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -8873,13 +8871,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.469e-13 - H2 1.235e-13 1.237e-13 -12.908 -12.908 0.001 (0) +H(0) 2.768e-13 + H2 1.384e-13 1.386e-13 -12.859 -12.858 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.567 -66.566 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.966 -68.965 0.001 (0) -[13C](-4) 2.532e-20 - [13C]H4 2.532e-20 2.536e-20 -19.597 -19.596 0.001 (0) + O2 0.000e+00 0.000e+00 -66.666 -66.665 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.065 -69.064 0.001 (0) +[13C](-4) 3.998e-20 + [13C]H4 3.998e-20 4.005e-20 -19.398 -19.397 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) @@ -8898,8 +8896,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.694e-31 - [14C]H4 1.694e-31 1.697e-31 -30.771 -30.770 0.001 (0) +[14C](-4) 2.676e-31 + [14C]H4 2.676e-31 2.680e-31 -30.573 -30.572 0.001 (0) [14C](4) 4.389e-16 H[14C]O3- 3.545e-16 3.244e-16 -15.450 -15.489 -0.039 (0) [14C]O2 7.380e-17 7.392e-17 -16.132 -16.131 0.001 (0) @@ -8928,22 +8926,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.966 -68.965 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.967 -71.966 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.065 -69.064 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.066 -72.065 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 + [13C]H4(g) -16.54 -19.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -27.71 -30.57 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -69.68 -71.97 -2.29 [18O]2 + [18O]2(g) -69.78 -72.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8957,14 +8955,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.78 -17.64 -2.86 CH4 + CH4(g) -14.58 -17.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 + H2(g) -9.71 -12.86 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.57 -2.89 O2 - O[18O](g) -66.37 -69.27 -2.89 O[18O] + O2(g) -63.77 -66.67 -2.89 O2 + O[18O](g) -66.47 -69.37 -2.89 O[18O] ------------------ @@ -9071,14 +9069,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.867e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7342e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.7319e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.176e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.954e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9096,16 +9094,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.119 Adjusted to redox equilibrium + pe = -2.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9117,8 +9115,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.756e-18 - CH4 2.756e-18 2.760e-18 -17.560 -17.559 0.001 (0) +C(-4) 6.210e-18 + CH4 6.210e-18 6.220e-18 -17.207 -17.206 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9147,13 +9145,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.587e-13 - H2 1.293e-13 1.296e-13 -12.888 -12.888 0.001 (0) +H(0) 3.170e-13 + H2 1.585e-13 1.587e-13 -12.800 -12.799 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.607 -66.607 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.006 -69.006 0.001 (0) -[13C](-4) 3.051e-20 - [13C]H4 3.051e-20 3.056e-20 -19.516 -19.515 0.001 (0) + O2 0.000e+00 0.000e+00 -66.784 -66.783 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.183 -69.182 0.001 (0) +[13C](-4) 6.875e-20 + [13C]H4 6.875e-20 6.886e-20 -19.163 -19.162 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) @@ -9172,8 +9170,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.881e-31 - [14C]H4 1.881e-31 1.884e-31 -30.726 -30.725 0.001 (0) +[14C](-4) 4.238e-31 + [14C]H4 4.238e-31 4.245e-31 -30.373 -30.372 0.001 (0) [14C](4) 4.043e-16 H[14C]O3- 3.266e-16 2.988e-16 -15.486 -15.525 -0.039 (0) [14C]O2 6.798e-17 6.810e-17 -16.168 -16.167 0.001 (0) @@ -9202,22 +9200,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.006 -69.006 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.007 -72.007 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.183 -69.182 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.184 -72.183 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.65 -19.51 -2.86 [13C]H4 + [13C]H4(g) -16.30 -19.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 + [14C]H4(g) -27.51 -30.37 -2.86 [14C]H4 [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -69.72 -72.01 -2.29 [18O]2 + [18O]2(g) -69.89 -72.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9231,14 +9229,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.70 -17.56 -2.86 CH4 + CH4(g) -14.35 -17.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.74 -12.89 -3.15 H2 + H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.71 -66.61 -2.89 O2 - O[18O](g) -66.41 -69.31 -2.89 O[18O] + O2(g) -63.89 -66.78 -2.89 O2 + O[18O](g) -66.59 -69.48 -2.89 O[18O] ------------------ @@ -9345,14 +9343,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6883e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7628e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9370,16 +9368,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.121 Adjusted to redox equilibrium + pe = -2.160 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9391,8 +9389,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.879e-18 - CH4 2.879e-18 2.884e-18 -17.541 -17.540 0.001 (0) +C(-4) 5.879e-18 + CH4 5.879e-18 5.888e-18 -17.231 -17.230 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9421,13 +9419,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.615e-13 - H2 1.308e-13 1.310e-13 -12.883 -12.883 0.001 (0) +H(0) 3.126e-13 + H2 1.563e-13 1.566e-13 -12.806 -12.805 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.617 -66.616 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) -[13C](-4) 3.187e-20 - [13C]H4 3.187e-20 3.193e-20 -19.497 -19.496 0.001 (0) + O2 0.000e+00 0.000e+00 -66.772 -66.771 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.171 -69.170 0.001 (0) +[13C](-4) 6.509e-20 + [13C]H4 6.509e-20 6.519e-20 -19.187 -19.186 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.252e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9446,8 +9444,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 1.810e-31 - [14C]H4 1.810e-31 1.813e-31 -30.742 -30.742 0.001 (0) +[14C](-4) 3.696e-31 + [14C]H4 3.696e-31 3.702e-31 -30.432 -30.432 0.001 (0) [14C](4) 3.725e-16 H[14C]O3- 3.008e-16 2.753e-16 -15.522 -15.560 -0.039 (0) [14C]O2 6.263e-17 6.273e-17 -16.203 -16.203 0.001 (0) @@ -9476,22 +9474,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.017 -72.016 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.171 -69.170 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.172 -72.171 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.64 -19.50 -2.86 [13C]H4 + [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.88 -30.74 -2.86 [14C]H4 + [14C]H4(g) -27.57 -30.43 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -69.73 -72.02 -2.29 [18O]2 + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9505,14 +9503,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.68 -17.54 -2.86 CH4 + CH4(g) -14.37 -17.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.73 -12.88 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.72 -66.62 -2.89 O2 - O[18O](g) -66.42 -69.32 -2.89 O[18O] + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] ------------------ @@ -9619,14 +9617,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.763e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9644,16 +9642,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.065 Adjusted to redox equilibrium + pe = -2.114 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9665,8 +9663,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.029e-18 - CH4 1.029e-18 1.030e-18 -17.988 -17.987 0.001 (0) +C(-4) 2.538e-18 + CH4 2.538e-18 2.542e-18 -17.596 -17.595 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9695,13 +9693,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.022e-13 - H2 1.011e-13 1.013e-13 -12.995 -12.995 0.001 (0) +H(0) 2.534e-13 + H2 1.267e-13 1.269e-13 -12.897 -12.896 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.393 -66.393 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.792 -68.792 0.001 (0) -[13C](-4) 1.139e-20 - [13C]H4 1.139e-20 1.141e-20 -19.943 -19.943 0.001 (0) + O2 0.000e+00 0.000e+00 -66.590 -66.589 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.989 -68.988 0.001 (0) +[13C](-4) 2.810e-20 + [13C]H4 2.810e-20 2.815e-20 -19.551 -19.551 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9720,8 +9718,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.310e-10 -9.729 -9.883 -0.154 (0) -[14C](-4) 5.958e-32 - [14C]H4 5.958e-32 5.967e-32 -31.225 -31.224 0.001 (0) +[14C](-4) 1.470e-31 + [14C]H4 1.470e-31 1.472e-31 -30.833 -30.832 0.001 (0) [14C](4) 3.431e-16 H[14C]O3- 2.771e-16 2.536e-16 -15.557 -15.596 -0.039 (0) [14C]O2 5.770e-17 5.779e-17 -16.239 -16.238 0.001 (0) @@ -9750,22 +9748,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.792 -68.792 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.793 -71.793 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.989 -68.988 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.990 -71.989 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.08 -19.94 -2.86 [13C]H4 + [13C]H4(g) -16.69 -19.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 + [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -69.50 -71.79 -2.29 [18O]2 + [18O]2(g) -69.70 -71.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9779,14 +9777,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.13 -17.99 -2.86 CH4 + CH4(g) -14.73 -17.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 + H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.50 -66.39 -2.89 O2 - O[18O](g) -66.20 -69.09 -2.89 O[18O] + O2(g) -63.70 -66.59 -2.89 O2 + O[18O](g) -66.40 -69.29 -2.89 O[18O] ------------------ @@ -9893,14 +9891,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6929e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.954e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9918,16 +9916,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.056 Adjusted to redox equilibrium + pe = -2.119 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 74 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9939,8 +9937,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.622e-19 - CH4 8.622e-19 8.636e-19 -18.064 -18.064 0.001 (0) +C(-4) 2.750e-18 + CH4 2.750e-18 2.754e-18 -17.561 -17.560 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -9969,13 +9967,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.935e-13 - H2 9.674e-14 9.690e-14 -13.014 -13.014 0.001 (0) +H(0) 2.585e-13 + H2 1.293e-13 1.295e-13 -12.888 -12.888 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.355 -66.354 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.754 -68.753 0.001 (0) -[13C](-4) 9.548e-21 - [13C]H4 9.548e-21 9.564e-21 -20.020 -20.019 0.001 (0) + O2 0.000e+00 0.000e+00 -66.607 -66.606 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0) +[13C](-4) 3.045e-20 + [13C]H4 3.045e-20 3.050e-20 -19.516 -19.516 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -9994,8 +9992,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 4.600e-32 - [14C]H4 4.600e-32 4.608e-32 -31.337 -31.336 0.001 (0) +[14C](-4) 1.467e-31 + [14C]H4 1.467e-31 1.470e-31 -30.834 -30.833 0.001 (0) [14C](4) 3.161e-16 H[14C]O3- 2.553e-16 2.336e-16 -15.593 -15.632 -0.039 (0) [14C]O2 5.315e-17 5.324e-17 -16.274 -16.274 0.001 (0) @@ -10024,22 +10022,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.754 -68.753 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.755 -71.754 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.007 -72.006 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.16 -20.02 -2.86 [13C]H4 + [13C]H4(g) -16.66 -19.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.48 -31.34 -2.86 [14C]H4 + [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -69.46 -71.75 -2.29 [18O]2 + [18O]2(g) -69.72 -72.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10053,14 +10051,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.20 -18.06 -2.86 CH4 + CH4(g) -14.70 -17.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.86 -13.01 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.46 -66.35 -2.89 O2 - O[18O](g) -66.16 -69.05 -2.89 O[18O] + O2(g) -63.71 -66.61 -2.89 O2 + O[18O](g) -66.41 -69.31 -2.89 O[18O] ------------------ @@ -10167,14 +10165,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6146e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7583e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6653e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10192,16 +10190,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.049 Adjusted to redox equilibrium + pe = -2.114 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10213,8 +10211,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.639e-19 - CH4 7.639e-19 7.652e-19 -18.117 -18.116 0.001 (0) +C(-4) 2.516e-18 + CH4 2.516e-18 2.521e-18 -17.599 -17.599 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10243,13 +10241,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.877e-13 - H2 9.386e-14 9.401e-14 -13.028 -13.027 0.001 (0) +H(0) 2.529e-13 + H2 1.264e-13 1.267e-13 -12.898 -12.897 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.329 -66.328 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.728 -68.727 0.001 (0) -[13C](-4) 8.460e-21 - [13C]H4 8.460e-21 8.474e-21 -20.073 -20.072 0.001 (0) + O2 0.000e+00 0.000e+00 -66.588 -66.587 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.987 -68.986 0.001 (0) +[13C](-4) 2.787e-20 + [13C]H4 2.787e-20 2.791e-20 -19.555 -19.554 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10268,8 +10266,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.755e-32 - [14C]H4 3.755e-32 3.761e-32 -31.425 -31.425 0.001 (0) +[14C](-4) 1.237e-31 + [14C]H4 1.237e-31 1.239e-31 -30.908 -30.907 0.001 (0) [14C](4) 2.912e-16 H[14C]O3- 2.352e-16 2.152e-16 -15.629 -15.667 -0.039 (0) [14C]O2 4.896e-17 4.904e-17 -16.310 -16.309 0.001 (0) @@ -10298,22 +10296,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.728 -68.727 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.729 -71.728 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.987 -68.986 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.988 -71.987 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.21 -20.07 -2.86 [13C]H4 + [13C]H4(g) -16.69 -19.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 + [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -69.44 -71.73 -2.29 [18O]2 + [18O]2(g) -69.70 -71.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10327,14 +10325,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.26 -18.12 -2.86 CH4 + CH4(g) -14.74 -17.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.88 -13.03 -3.15 H2 + H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.44 -66.33 -2.89 O2 - O[18O](g) -66.14 -69.03 -2.89 O[18O] + O2(g) -63.69 -66.59 -2.89 O2 + O[18O](g) -66.39 -69.29 -2.89 O[18O] ------------------ @@ -10441,14 +10439,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7172e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.774e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10466,14 +10464,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.046 Adjusted to redox equilibrium + pe = -2.112 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 30 Total H = 1.110126e+02 @@ -10487,8 +10485,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.224e-19 - CH4 7.224e-19 7.235e-19 -18.141 -18.141 0.001 (0) +C(-4) 2.414e-18 + CH4 2.414e-18 2.418e-18 -17.617 -17.617 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10517,13 +10515,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.851e-13 - H2 9.255e-14 9.270e-14 -13.034 -13.033 0.001 (0) +H(0) 2.503e-13 + H2 1.251e-13 1.253e-13 -12.903 -12.902 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.317 -66.316 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.716 -68.715 0.001 (0) -[13C](-4) 8.001e-21 - [13C]H4 8.001e-21 8.014e-21 -20.097 -20.096 0.001 (0) + O2 0.000e+00 0.000e+00 -66.579 -66.578 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.978 -68.977 0.001 (0) +[13C](-4) 2.673e-20 + [13C]H4 2.673e-20 2.678e-20 -19.573 -19.572 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10542,8 +10540,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.271e-32 - [14C]H4 3.271e-32 3.276e-32 -31.485 -31.485 0.001 (0) +[14C](-4) 1.093e-31 + [14C]H4 1.093e-31 1.095e-31 -30.961 -30.961 0.001 (0) [14C](4) 2.683e-16 H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) [14C]O2 4.511e-17 4.518e-17 -16.346 -16.345 0.001 (0) @@ -10572,22 +10570,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.716 -68.715 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.717 -71.716 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.978 -68.977 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.979 -71.978 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.24 -20.10 -2.86 [13C]H4 + [13C]H4(g) -16.71 -19.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.62 -31.48 -2.86 [14C]H4 + [14C]H4(g) -28.10 -30.96 -2.86 [14C]H4 [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] - [18O]2(g) -69.43 -71.72 -2.29 [18O]2 + [18O]2(g) -69.69 -71.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10601,14 +10599,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.28 -18.14 -2.86 CH4 + CH4(g) -14.76 -17.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.88 -13.03 -3.15 H2 + H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.42 -66.32 -2.89 O2 - O[18O](g) -66.12 -69.02 -2.89 O[18O] + O2(g) -63.69 -66.58 -2.89 O2 + O[18O](g) -66.39 -69.28 -2.89 O[18O] ------------------ @@ -10715,14 +10713,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7921e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8678e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.6613e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7319e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10740,16 +10738,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.084 Adjusted to redox equilibrium + pe = -2.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10761,8 +10759,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.438e-18 - CH4 1.438e-18 1.440e-18 -17.842 -17.842 0.001 (0) +C(-4) 4.041e-18 + CH4 4.041e-18 4.047e-18 -17.394 -17.393 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -10791,13 +10789,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.199e-13 - H2 1.099e-13 1.101e-13 -12.959 -12.958 0.001 (0) +H(0) 2.847e-13 + H2 1.423e-13 1.426e-13 -12.847 -12.846 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.466 -66.465 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.865 -68.864 0.001 (0) -[13C](-4) 1.593e-20 - [13C]H4 1.593e-20 1.595e-20 -19.798 -19.797 0.001 (0) + O2 0.000e+00 0.000e+00 -66.691 -66.690 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) +[13C](-4) 4.476e-20 + [13C]H4 4.476e-20 4.483e-20 -19.349 -19.348 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.254e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10816,8 +10814,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 5.998e-32 - [14C]H4 5.998e-32 6.008e-32 -31.222 -31.221 0.001 (0) +[14C](-4) 1.686e-31 + [14C]H4 1.686e-31 1.688e-31 -30.773 -30.773 0.001 (0) [14C](4) 2.471e-16 H[14C]O3- 1.996e-16 1.826e-16 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-17 4.162e-17 -16.381 -16.381 0.001 (0) @@ -10846,22 +10844,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.865 -68.864 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.866 -71.865 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.091 -72.090 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.94 -19.80 -2.86 [13C]H4 + [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 + [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -69.58 -71.87 -2.29 [18O]2 + [18O]2(g) -69.80 -72.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10875,14 +10873,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.98 -17.84 -2.86 CH4 + CH4(g) -14.53 -17.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.81 -12.96 -3.15 H2 + H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.57 -66.47 -2.89 O2 - O[18O](g) -66.27 -69.17 -2.89 O[18O] + O2(g) -63.80 -66.69 -2.89 O2 + O[18O](g) -66.50 -69.39 -2.89 O[18O] ------------------ @@ -10989,14 +10987,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7372e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6092e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11014,16 +11012,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.015 Adjusted to redox equilibrium + pe = -2.126 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.875e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11035,8 +11033,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.069e-19 - CH4 4.069e-19 4.076e-19 -18.391 -18.390 0.001 (0) +C(-4) 3.164e-18 + CH4 3.164e-18 3.169e-18 -17.500 -17.499 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11065,13 +11063,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.604e-13 - H2 8.018e-14 8.031e-14 -13.096 -13.095 0.001 (0) +H(0) 2.678e-13 + H2 1.339e-13 1.341e-13 -12.873 -12.873 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.192 -66.191 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.591 -68.590 0.001 (0) -[13C](-4) 4.507e-21 - [13C]H4 4.507e-21 4.515e-21 -20.346 -20.345 0.001 (0) + O2 0.000e+00 0.000e+00 -66.637 -66.637 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.036 -69.036 0.001 (0) +[13C](-4) 3.504e-20 + [13C]H4 3.504e-20 3.510e-20 -19.455 -19.455 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11090,8 +11088,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.564e-32 - [14C]H4 1.564e-32 1.566e-32 -31.806 -31.805 0.001 (0) +[14C](-4) 1.216e-31 + [14C]H4 1.216e-31 1.218e-31 -30.915 -30.914 0.001 (0) [14C](4) 2.277e-16 H[14C]O3- 1.839e-16 1.682e-16 -15.735 -15.774 -0.039 (0) [14C]O2 3.828e-17 3.834e-17 -16.417 -16.416 0.001 (0) @@ -11120,22 +11118,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.591 -68.590 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.592 -71.591 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.036 -69.036 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.037 -72.037 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.49 -20.35 -2.86 [13C]H4 + [13C]H4(g) -16.59 -19.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -28.95 -31.81 -2.86 [14C]H4 + [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -69.30 -71.59 -2.29 [18O]2 + [18O]2(g) -69.75 -72.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11149,14 +11147,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.53 -18.39 -2.86 CH4 + CH4(g) -14.64 -17.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.95 -13.10 -3.15 H2 + H2(g) -9.72 -12.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.30 -66.19 -2.89 O2 - O[18O](g) -66.00 -68.89 -2.89 O[18O] + O2(g) -63.74 -66.64 -2.89 O2 + O[18O](g) -66.44 -69.34 -2.89 O[18O] ------------------ @@ -11263,14 +11261,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6898e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7674e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11288,16 +11286,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.933 Adjusted to redox equilibrium + pe = -2.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 35 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11309,8 +11307,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.000e-20 - CH4 9.000e-20 9.015e-20 -19.046 -19.045 0.001 (0) +C(-4) 1.367e-18 + CH4 1.367e-18 1.369e-18 -17.864 -17.863 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11339,13 +11337,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.100e-13 - H2 5.499e-14 5.508e-14 -13.260 -13.259 0.001 (0) +H(0) 2.171e-13 + H2 1.086e-13 1.087e-13 -12.964 -12.964 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.864 -65.864 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.263 -68.263 0.001 (0) -[13C](-4) 9.970e-22 - [13C]H4 9.970e-22 9.987e-22 -21.001 -21.001 0.001 (0) + O2 0.000e+00 0.000e+00 -66.455 -66.454 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.854 -68.853 0.001 (0) +[13C](-4) 1.514e-20 + [13C]H4 1.514e-20 1.517e-20 -19.820 -19.819 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11364,8 +11362,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.186e-33 - [14C]H4 3.186e-33 3.191e-33 -32.497 -32.496 0.001 (0) +[14C](-4) 4.840e-32 + [14C]H4 4.840e-32 4.848e-32 -31.315 -31.314 0.001 (0) [14C](4) 2.097e-16 H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) @@ -11394,22 +11392,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.263 -68.263 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.264 -71.264 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.854 -68.853 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.855 -71.855 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.14 -21.00 -2.86 [13C]H4 + [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -28.45 -31.31 -2.86 [14C]H4 [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -68.97 -71.26 -2.29 [18O]2 + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11423,14 +11421,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.19 -19.05 -2.86 CH4 + CH4(g) -15.00 -17.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.11 -13.26 -3.15 H2 + H2(g) -9.81 -12.96 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.97 -65.86 -2.89 O2 - O[18O](g) -65.67 -68.56 -2.89 O[18O] + O2(g) -63.56 -66.45 -2.89 O2 + O[18O](g) -66.26 -69.15 -2.89 O[18O] ------------------ @@ -11537,14 +11535,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6702e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7506e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4433e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11562,16 +11560,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.768 Adjusted to redox equilibrium + pe = -2.048 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11583,8 +11581,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.295e-21 - CH4 4.295e-21 4.302e-21 -20.367 -20.366 0.001 (0) +C(-4) 7.480e-19 + CH4 7.480e-19 7.492e-19 -18.126 -18.125 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11613,13 +11611,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.140e-14 - H2 2.570e-14 2.574e-14 -13.590 -13.589 0.001 (0) +H(0) 1.867e-13 + H2 9.336e-14 9.352e-14 -13.030 -13.029 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.204 -65.203 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.603 -67.602 0.001 (0) -[13C](-4) 4.758e-23 - [13C]H4 4.758e-23 4.766e-23 -22.323 -22.322 0.001 (0) + O2 0.000e+00 0.000e+00 -66.324 -66.324 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.723 -68.723 0.001 (0) +[13C](-4) 8.286e-21 + [13C]H4 8.286e-21 8.300e-21 -20.082 -20.081 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11638,8 +11636,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.401e-34 - [14C]H4 1.401e-34 1.403e-34 -33.854 -33.853 0.001 (0) +[14C](-4) 2.439e-32 + [14C]H4 2.439e-32 2.443e-32 -31.613 -31.612 0.001 (0) [14C](4) 1.932e-16 H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) [14C]O2 3.249e-17 3.254e-17 -16.488 -16.488 0.001 (0) @@ -11668,22 +11666,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.603 -67.602 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.604 -70.603 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.723 -68.723 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.724 -71.724 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.46 -22.32 -2.86 [13C]H4 + [13C]H4(g) -17.22 -20.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -30.99 -33.85 -2.86 [14C]H4 + [14C]H4(g) -28.75 -31.61 -2.86 [14C]H4 [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -68.31 -70.60 -2.29 [18O]2 + [18O]2(g) -69.43 -71.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11697,14 +11695,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.51 -20.37 -2.86 CH4 + CH4(g) -15.27 -18.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.44 -13.59 -3.15 H2 + H2(g) -9.88 -13.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.31 -65.20 -2.89 O2 - O[18O](g) -65.01 -67.90 -2.89 O[18O] + O2(g) -63.43 -66.32 -2.89 O2 + O[18O](g) -66.13 -69.02 -2.89 O[18O] ------------------ @@ -11811,14 +11809,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6709e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11836,16 +11834,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.744 Adjusted to redox equilibrium + pe = -2.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11857,8 +11855,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.787e-21 - CH4 2.787e-21 2.792e-21 -20.555 -20.554 0.001 (0) +C(-4) 3.347e-19 + CH4 3.347e-19 3.352e-19 -18.475 -18.475 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -11887,13 +11885,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.613e-14 - H2 2.307e-14 2.310e-14 -13.637 -13.636 0.001 (0) +H(0) 1.527e-13 + H2 7.636e-14 7.648e-14 -13.117 -13.116 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.110 -65.109 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.509 -67.508 0.001 (0) -[13C](-4) 3.088e-23 - [13C]H4 3.088e-23 3.093e-23 -22.510 -22.510 0.001 (0) + O2 0.000e+00 0.000e+00 -66.150 -66.149 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.549 -68.548 0.001 (0) +[13C](-4) 3.708e-21 + [13C]H4 3.708e-21 3.714e-21 -20.431 -20.430 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.255e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -11912,8 +11910,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 8.374e-35 - [14C]H4 8.374e-35 8.387e-35 -34.077 -34.076 0.001 (0) +[14C](-4) 1.005e-32 + [14C]H4 1.005e-32 1.007e-32 -31.998 -31.997 0.001 (0) [14C](4) 1.780e-16 H[14C]O3- 1.438e-16 1.315e-16 -15.842 -15.881 -0.039 (0) [14C]O2 2.993e-17 2.998e-17 -16.524 -16.523 0.001 (0) @@ -11942,22 +11940,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.509 -67.508 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.510 -70.509 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.549 -68.548 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.550 -71.549 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.65 -22.51 -2.86 [13C]H4 + [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -31.22 -34.08 -2.86 [14C]H4 + [14C]H4(g) -29.14 -32.00 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -68.22 -70.51 -2.29 [18O]2 + [18O]2(g) -69.26 -71.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11971,14 +11969,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.69 -20.55 -2.86 CH4 + CH4(g) -15.61 -18.47 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.49 -13.64 -3.15 H2 + H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.22 -65.11 -2.89 O2 - O[18O](g) -64.92 -67.81 -2.89 O[18O] + O2(g) -63.26 -66.15 -2.89 O2 + O[18O](g) -65.96 -68.85 -2.89 O[18O] ------------------ @@ -12085,14 +12083,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8776e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12110,16 +12108,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.895 Adjusted to redox equilibrium + pe = -2.045 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12131,8 +12129,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.470e-20 - CH4 4.470e-20 4.478e-20 -19.350 -19.349 0.001 (0) +C(-4) 7.112e-19 + CH4 7.112e-19 7.124e-19 -18.148 -18.147 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12161,13 +12159,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.232e-14 - H2 4.616e-14 4.624e-14 -13.336 -13.335 0.001 (0) +H(0) 1.844e-13 + H2 9.219e-14 9.234e-14 -13.035 -13.035 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.712 -65.712 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.111 -68.111 0.001 (0) -[13C](-4) 4.953e-22 - [13C]H4 4.953e-22 4.961e-22 -21.305 -21.304 0.001 (0) + O2 0.000e+00 0.000e+00 -66.313 -66.313 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0) +[13C](-4) 7.880e-21 + [13C]H4 7.880e-21 7.893e-21 -20.103 -20.103 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -12186,8 +12184,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.237e-33 - [14C]H4 1.237e-33 1.239e-33 -32.908 -32.907 0.001 (0) +[14C](-4) 1.968e-32 + [14C]H4 1.968e-32 1.972e-32 -31.706 -31.705 0.001 (0) [14C](4) 1.640e-16 H[14C]O3- 1.324e-16 1.212e-16 -15.878 -15.917 -0.039 (0) [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) @@ -12216,22 +12214,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.111 -68.111 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.112 -71.112 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.713 -71.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.44 -21.30 -2.86 [13C]H4 + [13C]H4(g) -17.24 -20.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -30.05 -32.91 -2.86 [14C]H4 + [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -68.82 -71.11 -2.29 [18O]2 + [18O]2(g) -69.42 -71.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12245,14 +12243,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.49 -19.35 -2.86 CH4 + CH4(g) -15.29 -18.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -9.88 -13.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.82 -65.71 -2.89 O2 - O[18O](g) -65.52 -68.41 -2.89 O[18O] + O2(g) -63.42 -66.31 -2.89 O2 + O[18O](g) -66.12 -69.01 -2.89 O[18O] ------------------ @@ -12359,14 +12357,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6979e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12384,16 +12382,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.874 Adjusted to redox equilibrium + pe = -2.052 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12405,8 +12403,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.016e-20 - CH4 3.016e-20 3.021e-20 -19.521 -19.520 0.001 (0) +C(-4) 7.998e-19 + CH4 7.998e-19 8.011e-19 -18.097 -18.096 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12435,13 +12433,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.367e-14 - H2 4.184e-14 4.190e-14 -13.378 -13.378 0.001 (0) +H(0) 1.899e-13 + H2 9.494e-14 9.510e-14 -13.023 -13.022 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.627 -65.626 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.026 -68.025 0.001 (0) -[13C](-4) 3.341e-22 - [13C]H4 3.341e-22 3.347e-22 -21.476 -21.475 0.001 (0) + O2 0.000e+00 0.000e+00 -66.339 -66.338 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0) +[13C](-4) 8.862e-21 + [13C]H4 8.862e-21 8.876e-21 -20.052 -20.052 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -12460,8 +12458,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 7.689e-34 - [14C]H4 7.689e-34 7.702e-34 -33.114 -33.113 0.001 (0) +[14C](-4) 2.039e-32 + [14C]H4 2.039e-32 2.043e-32 -31.691 -31.690 0.001 (0) [14C](4) 1.510e-16 H[14C]O3- 1.220e-16 1.116e-16 -15.914 -15.952 -0.039 (0) [14C]O2 2.540e-17 2.544e-17 -16.595 -16.594 0.001 (0) @@ -12490,22 +12488,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.026 -68.025 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.027 -71.026 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.739 -71.738 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.62 -21.48 -2.86 [13C]H4 + [13C]H4(g) -17.19 -20.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -30.25 -33.11 -2.86 [14C]H4 + [14C]H4(g) -28.83 -31.69 -2.86 [14C]H4 [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -68.74 -71.03 -2.29 [18O]2 + [18O]2(g) -69.45 -71.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12519,14 +12517,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.66 -19.52 -2.86 CH4 + CH4(g) -15.24 -18.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.23 -13.38 -3.15 H2 + H2(g) -9.87 -13.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.73 -65.63 -2.89 O2 - O[18O](g) -65.43 -68.33 -2.89 O[18O] + O2(g) -63.45 -66.34 -2.89 O2 + O[18O](g) -66.15 -69.04 -2.89 O[18O] ------------------ @@ -12633,14 +12631,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7533e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7665e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12658,16 +12656,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.956 Adjusted to redox equilibrium + pe = -2.091 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12679,8 +12677,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.362e-19 - CH4 1.362e-19 1.364e-19 -18.866 -18.865 0.001 (0) +C(-4) 1.660e-18 + CH4 1.660e-18 1.663e-18 -17.780 -17.779 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12709,13 +12707,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.220e-13 - H2 6.099e-14 6.109e-14 -13.215 -13.214 0.001 (0) +H(0) 2.279e-13 + H2 1.140e-13 1.141e-13 -12.943 -12.943 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.954 -65.954 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.353 -68.353 0.001 (0) -[13C](-4) 1.509e-21 - [13C]H4 1.509e-21 1.512e-21 -20.821 -20.821 0.001 (0) + O2 0.000e+00 0.000e+00 -66.497 -66.497 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.896 -68.896 0.001 (0) +[13C](-4) 1.839e-20 + [13C]H4 1.839e-20 1.842e-20 -19.735 -19.735 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -12734,8 +12732,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.199e-33 - [14C]H4 3.199e-33 3.205e-33 -32.495 -32.494 0.001 (0) +[14C](-4) 3.899e-32 + [14C]H4 3.899e-32 3.905e-32 -31.409 -31.408 0.001 (0) [14C](4) 1.391e-16 H[14C]O3- 1.124e-16 1.028e-16 -15.949 -15.988 -0.039 (0) [14C]O2 2.340e-17 2.344e-17 -16.631 -16.630 0.001 (0) @@ -12764,22 +12762,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.353 -68.353 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.354 -71.354 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.896 -68.896 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.897 -71.897 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.96 -20.82 -2.86 [13C]H4 + [13C]H4(g) -16.87 -19.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -29.63 -32.49 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -69.06 -71.35 -2.29 [18O]2 + [18O]2(g) -69.61 -71.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12793,14 +12791,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.01 -18.87 -2.86 CH4 + CH4(g) -14.92 -17.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.06 -13.21 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.06 -65.95 -2.89 O2 - O[18O](g) -65.76 -68.65 -2.89 O[18O] + O2(g) -63.60 -66.50 -2.89 O2 + O[18O](g) -66.30 -69.20 -2.89 O[18O] ------------------ @@ -12907,14 +12905,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6074e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12932,16 +12930,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.811 Adjusted to redox equilibrium + pe = -2.043 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12953,8 +12951,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.459e-21 - CH4 9.459e-21 9.474e-21 -20.024 -20.023 0.001 (0) +C(-4) 6.840e-19 + CH4 6.840e-19 6.851e-19 -18.165 -18.164 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -12983,13 +12981,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.262e-14 - H2 3.131e-14 3.136e-14 -13.504 -13.504 0.001 (0) +H(0) 1.826e-13 + H2 9.130e-14 9.145e-14 -13.040 -13.039 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.375 -65.375 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.774 -67.773 0.001 (0) -[13C](-4) 1.048e-22 - [13C]H4 1.048e-22 1.050e-22 -21.980 -21.979 0.001 (0) + O2 0.000e+00 0.000e+00 -66.305 -66.304 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.704 -68.703 0.001 (0) +[13C](-4) 7.579e-21 + [13C]H4 7.579e-21 7.592e-21 -20.120 -20.120 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13008,8 +13006,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 2.047e-34 - [14C]H4 2.047e-34 2.050e-34 -33.689 -33.688 0.001 (0) +[14C](-4) 1.480e-32 + [14C]H4 1.480e-32 1.483e-32 -31.830 -31.829 0.001 (0) [14C](4) 1.282e-16 H[14C]O3- 1.035e-16 9.473e-17 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-17 2.159e-17 -16.666 -16.666 0.001 (0) @@ -13038,22 +13036,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.774 -67.773 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.775 -70.775 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.704 -68.703 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.705 -71.704 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.12 -21.98 -2.86 [13C]H4 + [13C]H4(g) -17.26 -20.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -30.83 -33.69 -2.86 [14C]H4 + [14C]H4(g) -28.97 -31.83 -2.86 [14C]H4 [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -68.48 -70.77 -2.29 [18O]2 + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13067,14 +13065,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.16 -20.02 -2.86 CH4 + CH4(g) -15.30 -18.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.35 -13.50 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.48 -65.37 -2.89 O2 - O[18O](g) -65.18 -68.07 -2.89 O[18O] + O2(g) -63.41 -66.30 -2.89 O2 + O[18O](g) -66.11 -69.00 -2.89 O[18O] ------------------ @@ -13157,7 +13155,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9911 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9911 permil R(13C) CO2(aq) 1.10807e-02 -8.8961 permil R(14C) CO2(aq) 1.99333e-14 1.6952 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -13167,6 +13164,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9911 permil R(13C) CO3-2 1.11611e-02 -1.7084 permil R(14C) CO3-2 2.02235e-14 1.7199 pmc + R(13C) CH4(aq) 1.10807e-02 -8.8961 permil + R(14C) CH4(aq) 1.99333e-14 1.6952 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11993e-02 1.7064 permil R(14C) Calcite 2.03621e-14 1.7316 pmc @@ -13179,14 +13178,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2702e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8913e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6339e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13204,16 +13204,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.713 Adjusted to redox equilibrium + pe = -1.920 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13225,8 +13225,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.213 -120.212 0.001 (0) +C(-4) 7.105e-20 + CH4 7.105e-20 7.116e-20 -19.148 -19.148 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13255,13 +13255,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.618e-39 - H2 2.809e-39 2.814e-39 -38.551 -38.551 0.001 (0) -O(0) 1.051e-15 - O2 5.236e-16 5.245e-16 -15.281 -15.280 0.001 (0) - O[18O] 2.089e-18 2.093e-18 -17.680 -17.679 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.168 -122.167 0.001 (0) +H(0) 1.037e-13 + H2 5.183e-14 5.192e-14 -13.285 -13.285 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.813 -65.812 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.212 -68.211 0.001 (0) +[13C](-4) 7.873e-22 + [13C]H4 7.873e-22 7.886e-22 -21.104 -21.103 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13280,8 +13280,8 @@ O(0) 1.051e-15 H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.913 -133.912 0.001 (0) +[14C](-4) 1.416e-33 + [14C]H4 1.416e-33 1.419e-33 -32.849 -32.848 0.001 (0) [14C](4) 1.181e-16 H[14C]O3- 9.538e-17 8.727e-17 -16.021 -16.059 -0.039 (0) [14C]O2 1.986e-17 1.989e-17 -16.702 -16.701 0.001 (0) @@ -13309,23 +13309,23 @@ O(0) 1.051e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.094e-18 - O[18O] 2.089e-18 2.093e-18 -17.680 -17.679 0.001 (0) - [18O]2 2.084e-21 2.088e-21 -20.681 -20.680 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.212 -68.211 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.213 -71.212 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.31 -122.17 -2.86 [13C]H4 + [13C]H4(g) -18.24 -21.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -131.05 -133.91 -2.86 [14C]H4 + [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -18.39 -20.68 -2.29 [18O]2 + [18O]2(g) -68.92 -71.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13339,14 +13339,14 @@ O(0) 1.051e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.35 -120.21 -2.86 CH4 + CH4(g) -16.29 -19.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.40 -38.55 -3.15 H2 + H2(g) -10.13 -13.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.39 -15.28 -2.89 O2 - O[18O](g) -15.09 -17.98 -2.89 O[18O] + O2(g) -62.92 -65.81 -2.89 O2 + O[18O](g) -65.62 -68.51 -2.89 O[18O] ------------------ @@ -13453,14 +13453,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7376e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.756e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.3315e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13478,16 +13478,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.193 Adjusted to redox equilibrium + pe = -1.902 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 90 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13499,8 +13499,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.073e-25 - CH4 1.073e-25 1.075e-25 -24.969 -24.969 0.001 (0) +C(-4) 5.030e-20 + CH4 5.030e-20 5.038e-20 -19.298 -19.298 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13529,13 +13529,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.634e-15 - H2 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) +H(0) 9.509e-14 + H2 4.754e-14 4.762e-14 -13.323 -13.322 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.903 -62.902 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.302 -65.301 0.001 (0) -[13C](-4) 1.189e-27 - [13C]H4 1.189e-27 1.191e-27 -26.925 -26.924 0.001 (0) + O2 0.000e+00 0.000e+00 -65.738 -65.737 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.137 -68.136 0.001 (0) +[13C](-4) 5.573e-22 + [13C]H4 5.573e-22 5.583e-22 -21.254 -21.253 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13554,8 +13554,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 1.970e-39 - [14C]H4 1.970e-39 1.974e-39 -38.705 -38.705 0.001 (0) +[14C](-4) 9.236e-34 + [14C]H4 9.236e-34 9.251e-34 -33.035 -33.034 0.001 (0) [14C](4) 1.088e-16 H[14C]O3- 8.787e-17 8.040e-17 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) @@ -13584,22 +13584,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.302 -65.301 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.303 -68.302 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.137 -68.136 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.138 -71.137 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -24.06 -26.92 -2.86 [13C]H4 + [13C]H4(g) -18.39 -21.25 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -35.84 -38.70 -2.86 [14C]H4 + [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -66.01 -68.30 -2.29 [18O]2 + [18O]2(g) -68.85 -71.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13613,14 +13613,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -22.11 -24.97 -2.86 CH4 + CH4(g) -16.44 -19.30 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.59 -14.74 -3.15 H2 + H2(g) -10.17 -13.32 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.01 -62.90 -2.89 O2 - O[18O](g) -62.71 -65.60 -2.89 O[18O] + O2(g) -62.85 -65.74 -2.89 O2 + O[18O](g) -65.55 -68.44 -2.89 O[18O] ------------------ @@ -13727,14 +13727,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7376e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6207e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13752,16 +13752,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.365 Adjusted to redox equilibrium + pe = -1.940 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13773,8 +13773,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.567e-24 - CH4 2.567e-24 2.571e-24 -23.591 -23.590 0.001 (0) +C(-4) 1.016e-19 + CH4 1.016e-19 1.018e-19 -18.993 -18.992 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -13803,13 +13803,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.037e-15 - H2 4.018e-15 4.025e-15 -14.396 -14.395 0.001 (0) +H(0) 1.134e-13 + H2 5.668e-14 5.678e-14 -13.247 -13.246 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.592 -63.591 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.991 -65.990 0.001 (0) -[13C](-4) 2.845e-26 - [13C]H4 2.845e-26 2.849e-26 -25.546 -25.545 0.001 (0) + O2 0.000e+00 0.000e+00 -65.891 -65.890 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.290 -68.289 0.001 (0) +[13C](-4) 1.126e-21 + [13C]H4 1.126e-21 1.128e-21 -20.948 -20.948 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -13828,8 +13828,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 4.343e-38 - [14C]H4 4.343e-38 4.350e-38 -37.362 -37.362 0.001 (0) +[14C](-4) 1.719e-33 + [14C]H4 1.719e-33 1.722e-33 -32.765 -32.764 0.001 (0) [14C](4) 1.002e-16 H[14C]O3- 8.094e-17 7.406e-17 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) @@ -13858,22 +13858,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.991 -65.990 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.992 -68.991 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.290 -68.289 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.291 -71.290 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.69 -25.55 -2.86 [13C]H4 + [13C]H4(g) -18.09 -20.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -34.50 -37.36 -2.86 [14C]H4 + [14C]H4(g) -29.90 -32.76 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -66.70 -68.99 -2.29 [18O]2 + [18O]2(g) -69.00 -71.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13887,14 +13887,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.73 -23.59 -2.86 CH4 + CH4(g) -16.13 -18.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.25 -14.40 -3.15 H2 + H2(g) -10.10 -13.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.70 -63.59 -2.89 O2 - O[18O](g) -63.40 -66.29 -2.89 O[18O] + O2(g) -63.00 -65.89 -2.89 O2 + O[18O](g) -65.70 -68.59 -2.89 O[18O] ------------------ @@ -14001,14 +14001,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6682e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.758e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2657e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14026,16 +14026,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.359 Adjusted to redox equilibrium + pe = -1.939 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Iterations = 45 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14047,8 +14047,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.311e-24 - CH4 2.311e-24 2.315e-24 -23.636 -23.636 0.001 (0) +C(-4) 1.011e-19 + CH4 1.011e-19 1.013e-19 -18.995 -18.995 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14077,13 +14077,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.828e-15 - H2 3.914e-15 3.921e-15 -14.407 -14.407 0.001 (0) +H(0) 1.132e-13 + H2 5.661e-14 5.670e-14 -13.247 -13.246 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.569 -63.568 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.968 -65.967 0.001 (0) -[13C](-4) 2.561e-26 - [13C]H4 2.561e-26 2.565e-26 -25.592 -25.591 0.001 (0) + O2 0.000e+00 0.000e+00 -65.890 -65.889 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.289 -68.288 0.001 (0) +[13C](-4) 1.120e-21 + [13C]H4 1.120e-21 1.122e-21 -20.951 -20.950 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14102,8 +14102,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 3.601e-38 - [14C]H4 3.601e-38 3.607e-38 -37.444 -37.443 0.001 (0) +[14C](-4) 1.576e-33 + [14C]H4 1.576e-33 1.578e-33 -32.803 -32.802 0.001 (0) [14C](4) 9.232e-17 H[14C]O3- 7.457e-17 6.823e-17 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) @@ -14132,22 +14132,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.968 -65.967 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.969 -68.969 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.289 -68.288 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.290 -71.289 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.73 -25.59 -2.86 [13C]H4 + [13C]H4(g) -18.09 -20.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -34.58 -37.44 -2.86 [14C]H4 + [14C]H4(g) -29.94 -32.80 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -66.68 -68.97 -2.29 [18O]2 + [18O]2(g) -69.00 -71.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14161,14 +14161,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.78 -23.64 -2.86 CH4 + CH4(g) -16.13 -18.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.26 -14.41 -3.15 H2 + H2(g) -10.10 -13.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.68 -63.57 -2.89 O2 - O[18O](g) -63.38 -66.27 -2.89 O[18O] + O2(g) -63.00 -65.89 -2.89 O2 + O[18O](g) -65.70 -68.59 -2.89 O[18O] ------------------ @@ -14251,7 +14251,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9905 permil R(13C) CO2(aq) 1.10819e-02 -8.7953 permil R(14C) CO2(aq) 1.43562e-14 1.2209 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil @@ -14261,6 +14260,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9905 permil R(13C) CO3-2 1.11622e-02 -1.6067 permil R(14C) CO3-2 1.45652e-14 1.2387 pmc + R(13C) CH4(aq) 1.10819e-02 -8.7953 permil + R(14C) CH4(aq) 1.43562e-14 1.2209 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.12004e-02 1.8084 permil R(14C) Calcite 1.46650e-14 1.2471 pmc @@ -14273,14 +14274,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2395e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6637e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.751e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.5479e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14298,16 +14300,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.077 Adjusted to redox equilibrium + pe = -1.883 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14319,8 +14321,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.128 -123.127 0.001 (0) +C(-4) 3.592e-20 + CH4 3.592e-20 3.598e-20 -19.445 -19.444 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14349,13 +14351,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.049e-39 - H2 5.244e-40 5.252e-40 -39.280 -39.280 0.001 (0) -O(0) 3.017e-14 - O2 1.502e-14 1.505e-14 -13.823 -13.822 0.001 (0) - O[18O] 5.995e-17 6.005e-17 -16.222 -16.221 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.084 -125.083 0.001 (0) +H(0) 8.741e-14 + H2 4.371e-14 4.378e-14 -13.359 -13.359 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.665 -65.664 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.064 -68.063 0.001 (0) +[13C](-4) 3.981e-22 + [13C]H4 3.981e-22 3.988e-22 -21.400 -21.399 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14374,8 +14376,8 @@ O(0) 3.017e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.971 -136.970 0.001 (0) +[14C](-4) 5.157e-34 + [14C]H4 5.157e-34 5.166e-34 -33.288 -33.287 0.001 (0) [14C](4) 8.505e-17 H[14C]O3- 6.869e-17 6.285e-17 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) @@ -14403,23 +14405,23 @@ O(0) 3.017e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.007e-17 - O[18O] 5.995e-17 6.005e-17 -16.222 -16.221 0.001 (0) - [18O]2 5.981e-20 5.991e-20 -19.223 -19.223 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.064 -68.063 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.065 -71.064 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.22 -125.08 -2.86 [13C]H4 + [13C]H4(g) -18.54 -21.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -30.43 -33.29 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -16.93 -19.22 -2.29 [18O]2 + [18O]2(g) -68.77 -71.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14433,14 +14435,14 @@ O(0) 3.017e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.27 -123.13 -2.86 CH4 + CH4(g) -16.58 -19.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.13 -39.28 -3.15 H2 + H2(g) -10.21 -13.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.93 -13.82 -2.89 O2 - O[18O](g) -13.63 -16.52 -2.89 O[18O] + O2(g) -62.77 -65.66 -2.89 O2 + O[18O](g) -65.47 -68.36 -2.89 O[18O] ------------------ @@ -14523,16 +14525,17 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9904 permil R(13C) CO2(aq) 1.10821e-02 -8.7748 permil R(14C) CO2(aq) 1.32253e-14 1.1247 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9904 permil - R(13C) HCO3- 1.11785e-02 -0.15126 permil + R(13C) HCO3- 1.11785e-02 -0.15125 permil R(14C) HCO3- 1.34564e-14 1.1444 pmc R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11625e-02 -1.5861 permil R(14C) CO3-2 1.34178e-14 1.1411 pmc + R(13C) CH4(aq) 1.10821e-02 -8.7748 permil + R(14C) CH4(aq) 1.32253e-14 1.1247 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.12006e-02 1.8291 permil R(14C) Calcite 1.35098e-14 1.1489 pmc @@ -14545,14 +14548,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5937e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14570,16 +14574,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.055 Adjusted to redox equilibrium + pe = -1.987 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 35 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14591,8 +14595,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.948 -122.947 0.001 (0) +C(-4) 2.451e-19 + CH4 2.451e-19 2.455e-19 -18.611 -18.610 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14621,13 +14625,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.163e-39 - H2 5.817e-40 5.827e-40 -39.235 -39.235 0.001 (0) -O(0) 2.451e-14 - O2 1.221e-14 1.223e-14 -13.913 -13.913 0.001 (0) - O[18O] 4.872e-17 4.880e-17 -16.312 -16.312 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.903 -124.903 0.001 (0) +H(0) 1.413e-13 + H2 7.064e-14 7.075e-14 -13.151 -13.150 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.082 -66.081 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.481 -68.480 0.001 (0) +[13C](-4) 2.716e-21 + [13C]H4 2.716e-21 2.721e-21 -20.566 -20.565 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14646,8 +14650,8 @@ O(0) 2.451e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.827 -136.826 0.001 (0) +[14C](-4) 3.241e-33 + [14C]H4 3.241e-33 3.247e-33 -32.489 -32.489 0.001 (0) [14C](4) 7.835e-17 H[14C]O3- 6.328e-17 5.790e-17 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-17 1.320e-17 -16.880 -16.880 0.001 (0) @@ -14675,23 +14679,23 @@ O(0) 2.451e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.881e-17 - O[18O] 4.872e-17 4.880e-17 -16.312 -16.312 0.001 (0) - [18O]2 4.860e-20 4.868e-20 -19.313 -19.313 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.481 -68.480 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.482 -71.481 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.04 -124.90 -2.86 [13C]H4 + [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 + [14C]H4(g) -29.63 -32.49 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -17.02 -19.31 -2.29 [18O]2 + [18O]2(g) -69.19 -71.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14705,14 +14709,14 @@ O(0) 2.451e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.09 -122.95 -2.86 CH4 + CH4(g) -15.75 -18.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.08 -39.23 -3.15 H2 + H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.02 -13.91 -2.89 O2 - O[18O](g) -13.72 -16.61 -2.89 O[18O] + O2(g) -63.19 -66.08 -2.89 O2 + O[18O](g) -65.89 -68.78 -2.89 O[18O] ------------------ @@ -14795,7 +14799,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9902 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9902 permil R(13C) CO2(aq) 1.10823e-02 -8.7559 permil R(14C) CO2(aq) 1.21835e-14 1.0361 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -14805,6 +14808,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9902 permil R(13C) CO3-2 1.11627e-02 -1.5671 permil R(14C) CO3-2 1.23608e-14 1.0512 pmc + R(13C) CH4(aq) 1.10823e-02 -8.7559 permil + R(14C) CH4(aq) 1.21835e-14 1.0361 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12009e-02 1.8482 permil R(14C) Calcite 1.24455e-14 1.0584 pmc @@ -14817,14 +14822,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6326e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14842,16 +14848,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.914 Adjusted to redox equilibrium + pe = -2.018 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14863,8 +14869,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.824 -121.823 0.001 (0) +C(-4) 4.333e-19 + CH4 4.333e-19 4.341e-19 -18.363 -18.362 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -14893,13 +14899,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.222e-39 - H2 1.111e-39 1.113e-39 -38.954 -38.954 0.001 (0) -O(0) 6.722e-15 - O2 3.348e-15 3.353e-15 -14.475 -14.475 0.001 (0) - O[18O] 1.336e-17 1.338e-17 -16.874 -16.874 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.780 -123.779 0.001 (0) +H(0) 1.629e-13 + H2 8.145e-14 8.159e-14 -13.089 -13.088 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.206 -66.205 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.605 -68.604 0.001 (0) +[13C](-4) 4.802e-21 + [13C]H4 4.802e-21 4.810e-21 -20.319 -20.318 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -14918,8 +14924,8 @@ O(0) 6.722e-15 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.738 -135.738 0.001 (0) +[14C](-4) 5.280e-33 + [14C]H4 5.280e-33 5.288e-33 -32.277 -32.277 0.001 (0) [14C](4) 7.218e-17 H[14C]O3- 5.830e-17 5.334e-17 -16.234 -16.273 -0.039 (0) [14C]O2 1.214e-17 1.216e-17 -16.916 -16.915 0.001 (0) @@ -14947,23 +14953,23 @@ O(0) 6.722e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.339e-17 - O[18O] 1.336e-17 1.338e-17 -16.874 -16.874 0.001 (0) - [18O]2 1.333e-20 1.335e-20 -19.875 -19.875 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.605 -68.604 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.606 -71.605 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.92 -123.78 -2.86 [13C]H4 + [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -132.88 -135.74 -2.86 [14C]H4 + [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -17.58 -19.87 -2.29 [18O]2 + [18O]2(g) -69.31 -71.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14977,14 +14983,14 @@ O(0) 6.722e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.96 -121.82 -2.86 CH4 + CH4(g) -15.50 -18.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.80 -38.95 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.58 -14.47 -2.89 O2 - O[18O](g) -14.28 -17.17 -2.89 O[18O] + O2(g) -63.31 -66.21 -2.89 O2 + O[18O](g) -66.01 -68.91 -2.89 O[18O] ------------------ @@ -15067,7 +15073,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10825e-02 -8.7385 permil R(14C) CO2(aq) 1.12237e-14 0.95449 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15077,6 +15082,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9901 permil R(13C) CO3-2 1.11629e-02 -1.5496 permil R(14C) CO3-2 1.13871e-14 0.96838 pmc + R(13C) CH4(aq) 1.10825e-02 -8.7385 permil + R(14C) CH4(aq) 1.12237e-14 0.95449 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12011e-02 1.8657 permil R(14C) Calcite 1.14651e-14 0.97502 pmc @@ -15089,14 +15096,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8835e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6986e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9651e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15114,16 +15122,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.127 Adjusted to redox equilibrium + pe = -1.958 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15135,8 +15143,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.529 -123.528 0.001 (0) +C(-4) 1.413e-19 + CH4 1.413e-19 1.416e-19 -18.850 -18.849 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15165,13 +15173,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.329e-40 - H2 4.164e-40 4.171e-40 -39.380 -39.380 0.001 (0) -O(0) 4.784e-14 - O2 2.382e-14 2.386e-14 -13.623 -13.622 0.001 (0) - O[18O] 9.507e-17 9.522e-17 -16.022 -16.021 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.484 -125.483 0.001 (0) +H(0) 1.231e-13 + H2 6.156e-14 6.166e-14 -13.211 -13.210 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.962 -65.962 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.361 -68.361 0.001 (0) +[13C](-4) 1.566e-21 + [13C]H4 1.566e-21 1.569e-21 -20.805 -20.804 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15190,8 +15198,8 @@ O(0) 4.784e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.478 -137.478 0.001 (0) +[14C](-4) 1.586e-33 + [14C]H4 1.586e-33 1.589e-33 -32.800 -32.799 0.001 (0) [14C](4) 6.649e-17 H[14C]O3- 5.370e-17 4.914e-17 -16.270 -16.309 -0.039 (0) [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) @@ -15219,23 +15227,23 @@ O(0) 4.784e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.526e-17 - O[18O] 9.507e-17 9.522e-17 -16.022 -16.021 0.001 (0) - [18O]2 9.484e-20 9.499e-20 -19.023 -19.022 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.361 -68.361 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.362 -71.362 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.62 -125.48 -2.86 [13C]H4 + [13C]H4(g) -17.94 -20.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.62 -137.48 -2.86 [14C]H4 + [14C]H4(g) -29.94 -32.80 -2.86 [14C]H4 [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -69.07 -71.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15249,14 +15257,14 @@ O(0) 4.784e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 + CH4(g) -15.99 -18.85 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -10.06 -13.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] + O2(g) -63.07 -65.96 -2.89 O2 + O[18O](g) -65.77 -68.66 -2.89 O[18O] ------------------ @@ -15339,7 +15347,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.99 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.99 permil R(13C) CO2(aq) 1.10827e-02 -8.7225 permil R(14C) CO2(aq) 1.03395e-14 0.8793 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15349,6 +15356,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11631e-02 -1.5335 permil R(14C) CO3-2 1.04901e-14 0.8921 pmc + R(13C) CH4(aq) 1.10827e-02 -8.7225 permil + R(14C) CH4(aq) 1.03395e-14 0.8793 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.12012e-02 1.8819 permil R(14C) Calcite 1.05619e-14 0.89821 pmc @@ -15361,14 +15370,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6922e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.4409e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15386,16 +15396,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.131 Adjusted to redox equilibrium + pe = -1.952 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15407,8 +15417,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.557 -123.556 0.001 (0) +C(-4) 1.270e-19 + CH4 1.270e-19 1.272e-19 -18.896 -18.896 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15437,13 +15447,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.194e-40 - H2 4.097e-40 4.104e-40 -39.388 -39.387 0.001 (0) -O(0) 4.942e-14 - O2 2.461e-14 2.465e-14 -13.609 -13.608 0.001 (0) - O[18O] 9.822e-17 9.838e-17 -16.008 -16.007 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.512 -125.512 0.001 (0) +H(0) 1.199e-13 + H2 5.993e-14 6.003e-14 -13.222 -13.222 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.939 -65.938 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.338 -68.337 0.001 (0) +[13C](-4) 1.407e-21 + [13C]H4 1.407e-21 1.410e-21 -20.852 -20.851 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15462,8 +15472,8 @@ O(0) 4.942e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.542 -137.542 0.001 (0) +[14C](-4) 1.313e-33 + [14C]H4 1.313e-33 1.315e-33 -32.882 -32.881 0.001 (0) [14C](4) 6.125e-17 H[14C]O3- 4.947e-17 4.527e-17 -16.306 -16.344 -0.039 (0) [14C]O2 1.030e-17 1.032e-17 -16.987 -16.986 0.001 (0) @@ -15491,23 +15501,23 @@ O(0) 4.942e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.841e-17 - O[18O] 9.822e-17 9.838e-17 -16.008 -16.007 0.001 (0) - [18O]2 9.798e-20 9.814e-20 -19.009 -19.008 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.338 -68.337 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.339 -71.339 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.65 -125.51 -2.86 [13C]H4 + [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 + [14C]H4(g) -30.02 -32.88 -2.86 [14C]H4 [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -69.05 -71.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15521,14 +15531,14 @@ O(0) 4.942e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.70 -123.56 -2.86 CH4 + CH4(g) -16.04 -18.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -10.07 -13.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -63.05 -65.94 -2.89 O2 + O[18O](g) -65.75 -68.64 -2.89 O[18O] ------------------ @@ -15611,16 +15621,17 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9898 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9898 permil R(13C) CO2(aq) 1.10828e-02 -8.7078 permil R(14C) CO2(aq) 9.52503e-15 0.81003 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9898 permil R(13C) HCO3- 1.11793e-02 -0.083647 permil - R(14C) HCO3- 9.69149e-15 0.82418 pmc + R(14C) HCO3- 9.69148e-15 0.82418 pmc R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11632e-02 -1.5186 permil R(14C) CO3-2 9.66369e-15 0.82182 pmc + R(13C) CH4(aq) 1.10828e-02 -8.7078 permil + R(14C) CH4(aq) 9.52503e-15 0.81003 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12014e-02 1.8968 permil R(14C) Calcite 9.72991e-15 0.82745 pmc @@ -15633,14 +15644,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7646e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7204e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15658,16 +15670,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.069 Adjusted to redox equilibrium + pe = -2.018 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15679,8 +15691,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.060 -123.060 0.001 (0) +C(-4) 4.329e-19 + CH4 4.329e-19 4.336e-19 -18.364 -18.363 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15709,13 +15721,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.091e-39 - H2 5.453e-40 5.462e-40 -39.263 -39.263 0.001 (0) -O(0) 2.790e-14 - O2 1.390e-14 1.392e-14 -13.857 -13.856 0.001 (0) - O[18O] 5.545e-17 5.554e-17 -16.256 -16.255 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.016 -125.015 0.001 (0) +H(0) 1.629e-13 + H2 8.143e-14 8.157e-14 -13.089 -13.088 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.205 -66.205 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.604 -68.604 0.001 (0) +[13C](-4) 4.798e-21 + [13C]H4 4.798e-21 4.806e-21 -20.319 -20.318 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -15734,8 +15746,8 @@ O(0) 2.790e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.082 -137.081 0.001 (0) +[14C](-4) 4.123e-33 + [14C]H4 4.123e-33 4.130e-33 -32.385 -32.384 0.001 (0) [14C](4) 5.643e-17 H[14C]O3- 4.558e-17 4.170e-17 -16.341 -16.380 -0.039 (0) [14C]O2 9.488e-18 9.504e-18 -17.023 -17.022 0.001 (0) @@ -15763,23 +15775,23 @@ O(0) 2.790e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.556e-17 - O[18O] 5.545e-17 5.554e-17 -16.256 -16.255 0.001 (0) - [18O]2 5.532e-20 5.541e-20 -19.257 -19.256 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.604 -68.604 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.606 -71.605 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.16 -125.02 -2.86 [13C]H4 + [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 + [14C]H4(g) -29.52 -32.38 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -16.97 -19.26 -2.29 [18O]2 + [18O]2(g) -69.31 -71.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15793,14 +15805,14 @@ O(0) 2.790e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.20 -123.06 -2.86 CH4 + CH4(g) -15.50 -18.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.11 -39.26 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.96 -13.86 -2.89 O2 - O[18O](g) -13.66 -16.56 -2.89 O[18O] + O2(g) -63.31 -66.20 -2.89 O2 + O[18O](g) -66.01 -68.90 -2.89 O[18O] ------------------ @@ -15883,7 +15895,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9897 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9897 permil R(13C) CO2(aq) 1.10830e-02 -8.6942 permil R(14C) CO2(aq) 8.77468e-15 0.74622 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -15893,6 +15904,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9897 permil R(13C) CO3-2 1.11634e-02 -1.5049 permil R(14C) CO3-2 8.90242e-15 0.75708 pmc + R(13C) CH4(aq) 1.10830e-02 -8.6942 permil + R(14C) CH4(aq) 8.77468e-15 0.74622 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12016e-02 1.9106 permil R(14C) Calcite 8.96343e-15 0.76227 pmc @@ -15905,14 +15918,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2804e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7419e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7656e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15930,16 +15944,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.658 Adjusted to redox equilibrium + pe = -2.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.871e-14 + Electrical balance (eq) = 2.467e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15951,8 +15965,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.775 -119.775 0.001 (0) +C(-4) 1.369e-18 + CH4 1.369e-18 1.371e-18 -17.864 -17.863 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -15981,13 +15995,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.226e-39 - H2 3.613e-39 3.619e-39 -38.442 -38.441 0.001 (0) -O(0) 6.354e-16 - O2 3.165e-16 3.170e-16 -15.500 -15.499 0.001 (0) - O[18O] 1.263e-18 1.265e-18 -17.899 -17.898 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -121.731 -121.730 0.001 (0) +H(0) 2.172e-13 + H2 1.086e-13 1.088e-13 -12.964 -12.964 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.455 -66.455 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.854 -68.854 0.001 (0) +[13C](-4) 1.517e-20 + [13C]H4 1.517e-20 1.519e-20 -19.819 -19.818 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -16006,8 +16020,8 @@ O(0) 6.354e-16 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.832 -133.831 0.001 (0) +[14C](-4) 1.201e-32 + [14C]H4 1.201e-32 1.203e-32 -31.920 -31.920 0.001 (0) [14C](4) 5.198e-17 H[14C]O3- 4.199e-17 3.842e-17 -16.377 -16.415 -0.039 (0) [14C]O2 8.741e-18 8.755e-18 -17.058 -17.058 0.001 (0) @@ -16035,23 +16049,23 @@ O(0) 6.354e-16 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.265e-18 - O[18O] 1.263e-18 1.265e-18 -17.899 -17.898 0.001 (0) - [18O]2 1.260e-21 1.262e-21 -20.900 -20.899 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.854 -68.854 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.855 -71.855 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -118.87 -121.73 -2.86 [13C]H4 + [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -130.97 -133.83 -2.86 [14C]H4 + [14C]H4(g) -29.06 -31.92 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -18.61 -20.90 -2.29 [18O]2 + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16065,14 +16079,14 @@ O(0) 6.354e-16 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -116.91 -119.77 -2.86 CH4 + CH4(g) -15.00 -17.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.29 -38.44 -3.15 H2 + H2(g) -9.81 -12.96 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.61 -15.50 -2.89 O2 - O[18O](g) -15.31 -18.20 -2.89 O[18O] + O2(g) -63.56 -66.45 -2.89 O2 + O[18O](g) -66.26 -69.15 -2.89 O[18O] ------------------ @@ -16155,7 +16169,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9896 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(18O) O2(aq) 1.99519e-03 -4.9896 permil R(13C) CO2(aq) 1.10831e-02 -8.6816 permil R(14C) CO2(aq) 8.08345e-15 0.68743 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil @@ -16165,6 +16178,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9896 permil R(13C) CO3-2 1.11635e-02 -1.4923 permil R(14C) CO3-2 8.20112e-15 0.69744 pmc + R(13C) CH4(aq) 1.10831e-02 -8.6816 permil + R(14C) CH4(aq) 8.08345e-15 0.68743 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12017e-02 1.9233 permil R(14C) Calcite 8.25732e-15 0.70222 pmc @@ -16177,14 +16192,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6793e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.705e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16202,16 +16218,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.072 Adjusted to redox equilibrium + pe = -2.016 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16223,8 +16239,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.087 -123.086 0.001 (0) +C(-4) 4.126e-19 + CH4 4.126e-19 4.133e-19 -18.384 -18.384 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16253,13 +16269,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.074e-39 - H2 5.371e-40 5.379e-40 -39.270 -39.269 0.001 (0) -O(0) 2.876e-14 - O2 1.432e-14 1.435e-14 -13.844 -13.843 0.001 (0) - O[18O] 5.716e-17 5.725e-17 -16.243 -16.242 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.042 -125.041 0.001 (0) +H(0) 1.609e-13 + H2 8.046e-14 8.059e-14 -13.094 -13.094 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.195 -66.194 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.594 -68.593 0.001 (0) +[13C](-4) 4.573e-21 + [13C]H4 4.573e-21 4.581e-21 -20.340 -20.339 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.257e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -16278,8 +16294,8 @@ O(0) 2.876e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.179 -137.178 0.001 (0) +[14C](-4) 3.335e-33 + [14C]H4 3.335e-33 3.341e-33 -32.477 -32.476 0.001 (0) [14C](4) 4.789e-17 H[14C]O3- 3.868e-17 3.539e-17 -16.413 -16.451 -0.039 (0) [14C]O2 8.052e-18 8.065e-18 -17.094 -17.093 0.001 (0) @@ -16307,23 +16323,23 @@ O(0) 2.876e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.727e-17 - O[18O] 5.716e-17 5.725e-17 -16.243 -16.242 0.001 (0) - [18O]2 5.702e-20 5.711e-20 -19.244 -19.243 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.594 -68.593 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.595 -71.594 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.18 -125.04 -2.86 [13C]H4 + [13C]H4(g) -17.48 -20.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 + [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + [18O]2(g) -69.30 -71.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16337,14 +16353,14 @@ O(0) 2.876e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.23 -123.09 -2.86 CH4 + CH4(g) -15.52 -18.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.12 -39.27 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -63.30 -66.19 -2.89 O2 + O[18O](g) -66.00 -68.89 -2.89 O[18O] ------------------ @@ -16427,7 +16443,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9894 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9894 permil R(13C) CO2(aq) 1.10833e-02 -8.6701 permil R(14C) CO2(aq) 7.44666e-15 0.63328 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -16437,6 +16452,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9894 permil R(13C) CO3-2 1.11636e-02 -1.4807 permil R(14C) CO3-2 7.55507e-15 0.6425 pmc + R(13C) CH4(aq) 1.10833e-02 -8.6701 permil + R(14C) CH4(aq) 7.44666e-15 0.63328 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12018e-02 1.9349 permil R(14C) Calcite 7.60684e-15 0.6469 pmc @@ -16449,14 +16466,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8491e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7383e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16474,16 +16492,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.082 Adjusted to redox equilibrium + pe = -1.987 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.471e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16495,8 +16513,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.164 -123.164 0.001 (0) +C(-4) 2.424e-19 + CH4 2.424e-19 2.428e-19 -18.615 -18.615 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16525,13 +16543,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.027e-39 - H2 5.136e-40 5.145e-40 -39.289 -39.289 0.001 (0) -O(0) 3.145e-14 - O2 1.566e-14 1.569e-14 -13.805 -13.804 0.001 (0) - O[18O] 6.249e-17 6.260e-17 -16.204 -16.203 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.120 -125.119 0.001 (0) +H(0) 1.409e-13 + H2 7.044e-14 7.056e-14 -13.152 -13.151 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.080 -66.079 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.479 -68.478 0.001 (0) +[13C](-4) 2.687e-21 + [13C]H4 2.687e-21 2.691e-21 -20.571 -20.570 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -16550,8 +16568,8 @@ O(0) 3.145e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.292 -137.292 0.001 (0) +[14C](-4) 1.805e-33 + [14C]H4 1.805e-33 1.808e-33 -32.743 -32.743 0.001 (0) [14C](4) 4.411e-17 H[14C]O3- 3.563e-17 3.260e-17 -16.448 -16.487 -0.039 (0) [14C]O2 7.418e-18 7.430e-18 -17.130 -17.129 0.001 (0) @@ -16579,23 +16597,23 @@ O(0) 3.145e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.262e-17 - O[18O] 6.249e-17 6.260e-17 -16.204 -16.203 0.001 (0) - [18O]2 6.234e-20 6.245e-20 -19.205 -19.204 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.479 -68.478 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.480 -71.479 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.26 -125.12 -2.86 [13C]H4 + [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 + [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -16.91 -19.20 -2.29 [18O]2 + [18O]2(g) -69.19 -71.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16609,14 +16627,14 @@ O(0) 3.145e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.30 -123.16 -2.86 CH4 + CH4(g) -15.75 -18.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.91 -13.80 -2.89 O2 - O[18O](g) -13.61 -16.50 -2.89 O[18O] + O2(g) -63.19 -66.08 -2.89 O2 + O[18O](g) -65.89 -68.78 -2.89 O[18O] ------------------ @@ -16699,7 +16717,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9893 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10834e-02 -8.6594 permil R(14C) CO2(aq) 6.86004e-15 0.58339 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -16709,6 +16726,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9893 permil R(13C) CO3-2 1.11638e-02 -1.4699 permil R(14C) CO3-2 6.95991e-15 0.59189 pmc + R(13C) CH4(aq) 1.10834e-02 -8.6594 permil + R(14C) CH4(aq) 6.86004e-15 0.58339 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12020e-02 1.9457 permil R(14C) Calcite 7.00760e-15 0.59594 pmc @@ -16721,14 +16740,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6315e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6634e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16746,16 +16766,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.071 Adjusted to redox equilibrium + pe = -2.015 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.872e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16767,8 +16787,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.082 -123.081 0.001 (0) +C(-4) 4.099e-19 + CH4 4.099e-19 4.105e-19 -18.387 -18.387 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -16797,13 +16817,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.077e-39 - H2 5.386e-40 5.395e-40 -39.269 -39.268 0.001 (0) -O(0) 2.860e-14 - O2 1.424e-14 1.427e-14 -13.846 -13.846 0.001 (0) - O[18O] 5.683e-17 5.692e-17 -16.245 -16.245 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.037 -125.036 0.001 (0) +H(0) 1.607e-13 + H2 8.033e-14 8.046e-14 -13.095 -13.094 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.194 -66.193 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.593 -68.592 0.001 (0) +[13C](-4) 4.543e-21 + [13C]H4 4.543e-21 4.550e-21 -20.343 -20.342 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -16822,8 +16842,8 @@ O(0) 2.860e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.245 -137.245 0.001 (0) +[14C](-4) 2.812e-33 + [14C]H4 2.812e-33 2.816e-33 -32.551 -32.550 0.001 (0) [14C](4) 4.064e-17 H[14C]O3- 3.282e-17 3.003e-17 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-18 6.845e-18 -17.165 -17.165 0.001 (0) @@ -16851,23 +16871,23 @@ O(0) 2.860e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.694e-17 - O[18O] 5.683e-17 5.692e-17 -16.245 -16.245 0.001 (0) - [18O]2 5.669e-20 5.679e-20 -19.246 -19.246 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.593 -68.592 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.594 -71.593 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.18 -125.04 -2.86 [13C]H4 + [13C]H4(g) -17.48 -20.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]H4(g) -29.69 -32.55 -2.86 [14C]H4 [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -16.96 -19.25 -2.29 [18O]2 + [18O]2(g) -69.30 -71.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16881,14 +16901,14 @@ O(0) 2.860e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.22 -123.08 -2.86 CH4 + CH4(g) -15.53 -18.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.12 -39.27 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.95 -13.85 -2.89 O2 - O[18O](g) -13.65 -16.55 -2.89 O[18O] + O2(g) -63.30 -66.19 -2.89 O2 + O[18O](g) -66.00 -68.89 -2.89 O[18O] ------------------ @@ -16971,7 +16991,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9891 permil R(13C) CO2(aq) 1.10835e-02 -8.6496 permil R(14C) CO2(aq) 6.31963e-15 0.53744 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -16981,6 +17000,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9891 permil R(13C) CO3-2 1.11639e-02 -1.4601 permil R(14C) CO3-2 6.41163e-15 0.54526 pmc + R(13C) CH4(aq) 1.10835e-02 -8.6496 permil + R(14C) CH4(aq) 6.31963e-15 0.53744 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12021e-02 1.9556 permil R(14C) Calcite 6.45557e-15 0.549 pmc @@ -16993,14 +17014,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7928e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17018,16 +17040,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.109 Adjusted to redox equilibrium + pe = -2.001 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Iterations = 46 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17039,8 +17061,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.380 -123.379 0.001 (0) +C(-4) 3.169e-19 + CH4 3.169e-19 3.175e-19 -18.499 -18.498 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17069,13 +17091,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.074e-40 - H2 4.537e-40 4.544e-40 -39.343 -39.343 0.001 (0) -O(0) 4.030e-14 - O2 2.007e-14 2.011e-14 -13.697 -13.697 0.001 (0) - O[18O] 8.010e-17 8.023e-17 -16.096 -16.096 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.335 -125.334 0.001 (0) +H(0) 1.507e-13 + H2 7.533e-14 7.545e-14 -13.123 -13.122 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.138 -66.137 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.537 -68.536 0.001 (0) +[13C](-4) 3.513e-21 + [13C]H4 3.513e-21 3.519e-21 -20.454 -20.454 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17094,8 +17116,8 @@ O(0) 4.030e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.579 -137.578 0.001 (0) +[14C](-4) 2.003e-33 + [14C]H4 2.003e-33 2.006e-33 -32.698 -32.698 0.001 (0) [14C](4) 3.744e-17 H[14C]O3- 3.024e-17 2.767e-17 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) @@ -17123,23 +17145,23 @@ O(0) 4.030e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.025e-17 - O[18O] 8.010e-17 8.023e-17 -16.096 -16.096 0.001 (0) - [18O]2 7.990e-20 8.003e-20 -19.097 -19.097 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.537 -68.536 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.538 -71.537 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.47 -125.33 -2.86 [13C]H4 + [13C]H4(g) -17.59 -20.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -134.72 -137.58 -2.86 [14C]H4 + [14C]H4(g) -29.84 -32.70 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -16.81 -19.10 -2.29 [18O]2 + [18O]2(g) -69.25 -71.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17153,14 +17175,14 @@ O(0) 4.030e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.52 -123.38 -2.86 CH4 + CH4(g) -15.64 -18.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 + H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.80 -13.70 -2.89 O2 - O[18O](g) -13.50 -16.40 -2.89 O[18O] + O2(g) -63.24 -66.14 -2.89 O2 + O[18O](g) -65.94 -68.84 -2.89 O[18O] ------------------ @@ -17243,7 +17265,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.989 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.989 permil R(13C) CO2(aq) 1.10836e-02 -8.6406 permil R(14C) CO2(aq) 5.82180e-15 0.4951 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -17253,6 +17274,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.989 permil R(13C) CO3-2 1.11640e-02 -1.451 permil R(14C) CO3-2 5.90655e-15 0.50231 pmc + R(13C) CH4(aq) 1.10836e-02 -8.6406 permil + R(14C) CH4(aq) 5.82180e-15 0.4951 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.12022e-02 1.9647 permil R(14C) Calcite 5.94702e-15 0.50575 pmc @@ -17265,14 +17288,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8641e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6215e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17290,16 +17314,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.017 Adjusted to redox equilibrium + pe = -2.043 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.873e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17311,8 +17335,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.648 -122.648 0.001 (0) +C(-4) 6.821e-19 + CH4 6.821e-19 6.832e-19 -18.166 -18.165 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17341,13 +17365,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.382e-39 - H2 6.912e-40 6.924e-40 -39.160 -39.160 0.001 (0) -O(0) 1.736e-14 - O2 8.647e-15 8.661e-15 -14.063 -14.062 0.001 (0) - O[18O] 3.450e-17 3.456e-17 -16.462 -16.461 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.604 -124.603 0.001 (0) +H(0) 1.825e-13 + H2 9.124e-14 9.139e-14 -13.040 -13.039 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.304 -66.304 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.703 -68.703 0.001 (0) +[13C](-4) 7.560e-21 + [13C]H4 7.560e-21 7.573e-21 -20.121 -20.121 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17366,8 +17390,8 @@ O(0) 1.736e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.883 -136.883 0.001 (0) +[14C](-4) 3.971e-33 + [14C]H4 3.971e-33 3.978e-33 -32.401 -32.400 0.001 (0) [14C](4) 3.449e-17 H[14C]O3- 2.786e-17 2.549e-17 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-18 5.809e-18 -17.237 -17.236 0.001 (0) @@ -17395,23 +17419,23 @@ O(0) 1.736e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.457e-17 - O[18O] 3.450e-17 3.456e-17 -16.462 -16.461 0.001 (0) - [18O]2 3.442e-20 3.448e-20 -19.463 -19.462 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.703 -68.703 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.704 -71.704 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.74 -124.60 -2.86 [13C]H4 + [13C]H4(g) -17.26 -20.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -17.17 -19.46 -2.29 [18O]2 + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17425,14 +17449,14 @@ O(0) 1.736e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.79 -122.65 -2.86 CH4 + CH4(g) -15.31 -18.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.01 -39.16 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.17 -14.06 -2.89 O2 - O[18O](g) -13.87 -16.76 -2.89 O[18O] + O2(g) -63.41 -66.30 -2.89 O2 + O[18O](g) -66.11 -69.00 -2.89 O[18O] ------------------ @@ -17515,7 +17539,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9889 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9889 permil R(13C) CO2(aq) 1.10837e-02 -8.6323 permil R(14C) CO2(aq) 5.36318e-15 0.4561 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -17525,6 +17548,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9889 permil R(13C) CO3-2 1.11641e-02 -1.4426 permil R(14C) CO3-2 5.44125e-15 0.46274 pmc + R(13C) CH4(aq) 1.10837e-02 -8.6323 permil + R(14C) CH4(aq) 5.36318e-15 0.4561 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12023e-02 1.9731 permil R(14C) Calcite 5.47854e-15 0.46591 pmc @@ -17537,14 +17562,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6502e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7508e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17562,16 +17588,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.120 Adjusted to redox equilibrium + pe = -2.076 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.470e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17583,8 +17609,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.472 -123.471 0.001 (0) +C(-4) 1.255e-18 + CH4 1.255e-18 1.257e-18 -17.901 -17.901 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17613,13 +17639,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.604e-40 - H2 4.302e-40 4.309e-40 -39.366 -39.366 0.001 (0) -O(0) 4.482e-14 - O2 2.232e-14 2.236e-14 -13.651 -13.651 0.001 (0) - O[18O] 8.908e-17 8.922e-17 -16.050 -16.050 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.427 -125.427 0.001 (0) +H(0) 2.125e-13 + H2 1.063e-13 1.064e-13 -12.974 -12.973 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.437 -66.436 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.836 -68.835 0.001 (0) +[13C](-4) 1.391e-20 + [13C]H4 1.391e-20 1.393e-20 -19.857 -19.856 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17638,8 +17664,8 @@ O(0) 4.482e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.743 -137.742 0.001 (0) +[14C](-4) 6.732e-33 + [14C]H4 6.732e-33 6.743e-33 -32.172 -32.171 0.001 (0) [14C](4) 3.177e-17 H[14C]O3- 2.566e-17 2.348e-17 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) @@ -17667,23 +17693,23 @@ O(0) 4.482e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.926e-17 - O[18O] 8.908e-17 8.922e-17 -16.050 -16.050 0.001 (0) - [18O]2 8.886e-20 8.901e-20 -19.051 -19.051 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.836 -68.835 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.837 -71.836 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.57 -125.43 -2.86 [13C]H4 + [13C]H4(g) -17.00 -19.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -134.88 -137.74 -2.86 [14C]H4 + [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -16.76 -19.05 -2.29 [18O]2 + [18O]2(g) -69.55 -71.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17697,14 +17723,14 @@ O(0) 4.482e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.61 -123.47 -2.86 CH4 + CH4(g) -15.04 -17.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.76 -13.65 -2.89 O2 - O[18O](g) -13.46 -16.35 -2.89 O[18O] + O2(g) -63.54 -66.44 -2.89 O2 + O[18O](g) -66.24 -69.14 -2.89 O[18O] ------------------ @@ -17787,16 +17813,17 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9887 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9887 permil R(13C) CO2(aq) 1.10838e-02 -8.6246 permil R(14C) CO2(aq) 4.94069e-15 0.42017 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9887 permil - R(13C) HCO3- 1.11802e-02 0.00024386 permil + R(13C) HCO3- 1.11802e-02 0.00024387 permil R(14C) HCO3- 5.02703e-15 0.42751 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11642e-02 -1.4348 permil R(14C) CO3-2 5.01261e-15 0.42628 pmc + R(13C) CH4(aq) 1.10838e-02 -8.6246 permil + R(14C) CH4(aq) 4.94069e-15 0.42017 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12023e-02 1.9809 permil R(14C) Calcite 5.04696e-15 0.4292 pmc @@ -17809,14 +17836,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7276e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7608e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17834,16 +17862,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.081 Adjusted to redox equilibrium + pe = -2.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17855,8 +17883,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.162 -123.161 0.001 (0) +C(-4) 3.873e-18 + CH4 3.873e-18 3.880e-18 -17.412 -17.411 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -17885,13 +17913,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.029e-39 - H2 5.144e-40 5.153e-40 -39.289 -39.288 0.001 (0) -O(0) 3.135e-14 - O2 1.561e-14 1.564e-14 -13.807 -13.806 0.001 (0) - O[18O] 6.230e-17 6.240e-17 -16.206 -16.205 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.117 -125.116 0.001 (0) +H(0) 2.817e-13 + H2 1.408e-13 1.411e-13 -12.851 -12.851 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.681 -66.681 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.080 -69.080 0.001 (0) +[13C](-4) 4.293e-20 + [13C]H4 4.293e-20 4.300e-20 -19.367 -19.367 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17910,8 +17938,8 @@ O(0) 3.135e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.468 -137.467 0.001 (0) +[14C](-4) 1.914e-32 + [14C]H4 1.914e-32 1.917e-32 -31.718 -31.717 0.001 (0) [14C](4) 2.927e-17 H[14C]O3- 2.364e-17 2.163e-17 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-18 4.930e-18 -17.308 -17.307 0.001 (0) @@ -17939,23 +17967,23 @@ O(0) 3.135e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.242e-17 - O[18O] 6.230e-17 6.240e-17 -16.206 -16.205 0.001 (0) - [18O]2 6.215e-20 6.225e-20 -19.207 -19.206 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.080 -69.080 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.081 -72.081 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.26 -125.12 -2.86 [13C]H4 + [13C]H4(g) -16.51 -19.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -134.61 -137.47 -2.86 [14C]H4 + [14C]H4(g) -28.86 -31.72 -2.86 [14C]H4 [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -16.92 -19.21 -2.29 [18O]2 + [18O]2(g) -69.79 -72.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17969,14 +17997,14 @@ O(0) 3.135e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.30 -123.16 -2.86 CH4 + CH4(g) -14.55 -17.41 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.91 -13.81 -2.89 O2 - O[18O](g) -13.61 -16.51 -2.89 O[18O] + O2(g) -63.79 -66.68 -2.89 O2 + O[18O](g) -66.49 -69.38 -2.89 O[18O] ------------------ @@ -18059,7 +18087,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9886 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9886 permil R(13C) CO2(aq) 1.10839e-02 -8.6175 permil R(14C) CO2(aq) 4.55148e-15 0.38707 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18069,6 +18096,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11642e-02 -1.4277 permil R(14C) CO3-2 4.61773e-15 0.3927 pmc + R(13C) CH4(aq) 1.10839e-02 -8.6175 permil + R(14C) CH4(aq) 4.55148e-15 0.38707 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12024e-02 1.988 permil R(14C) Calcite 4.64938e-15 0.39539 pmc @@ -18081,14 +18110,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2641e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7029e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8057e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18106,16 +18136,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.158 Adjusted to redox equilibrium + pe = -2.094 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.874e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18127,8 +18157,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.777 -123.777 0.001 (0) +C(-4) 1.753e-18 + CH4 1.753e-18 1.756e-18 -17.756 -17.755 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18157,13 +18187,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.218e-40 - H2 3.609e-40 3.615e-40 -39.443 -39.442 0.001 (0) -O(0) 6.370e-14 - O2 3.172e-14 3.178e-14 -13.499 -13.498 0.001 (0) - O[18O] 1.266e-16 1.268e-16 -15.898 -15.897 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.733 -125.732 0.001 (0) +H(0) 2.310e-13 + H2 1.155e-13 1.157e-13 -12.937 -12.937 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.509 -66.509 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.908 -68.908 0.001 (0) +[13C](-4) 1.943e-20 + [13C]H4 1.943e-20 1.947e-20 -19.711 -19.711 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18182,8 +18212,8 @@ O(0) 6.370e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.119 -138.118 0.001 (0) +[14C](-4) 7.980e-33 + [14C]H4 7.980e-33 7.994e-33 -32.098 -32.097 0.001 (0) [14C](4) 2.696e-17 H[14C]O3- 2.178e-17 1.993e-17 -16.662 -16.701 -0.039 (0) [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) @@ -18211,23 +18241,23 @@ O(0) 6.370e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.268e-16 - O[18O] 1.266e-16 1.268e-16 -15.898 -15.897 0.001 (0) - [18O]2 1.263e-19 1.265e-19 -18.899 -18.898 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.908 -68.908 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.909 -71.909 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.87 -125.73 -2.86 [13C]H4 + [13C]H4(g) -16.85 -19.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -135.26 -138.12 -2.86 [14C]H4 + [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -16.61 -18.90 -2.29 [18O]2 + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18241,14 +18271,14 @@ O(0) 6.370e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 + CH4(g) -14.90 -17.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.61 -13.50 -2.89 O2 - O[18O](g) -13.31 -16.20 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] ------------------ @@ -18331,7 +18361,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9884 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(18O) O2(aq) 1.99520e-03 -4.9884 permil R(13C) CO2(aq) 1.10839e-02 -8.611 permil R(14C) CO2(aq) 4.19293e-15 0.35658 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18341,6 +18370,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9884 permil R(13C) CO3-2 1.11643e-02 -1.4212 permil R(14C) CO3-2 4.25396e-15 0.36177 pmc + R(13C) CH4(aq) 1.10839e-02 -8.611 permil + R(14C) CH4(aq) 4.19293e-15 0.35658 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12025e-02 1.9946 permil R(14C) Calcite 4.28312e-15 0.36425 pmc @@ -18353,14 +18384,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8061e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8441e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6653e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18378,16 +18410,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.134 Adjusted to redox equilibrium + pe = -2.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 2.469e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 40 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18399,8 +18431,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.584 -123.584 0.001 (0) +C(-4) 2.663e-18 + CH4 2.663e-18 2.667e-18 -17.575 -17.574 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18429,13 +18461,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.066e-40 - H2 4.033e-40 4.039e-40 -39.394 -39.394 0.001 (0) -O(0) 5.101e-14 - O2 2.540e-14 2.545e-14 -13.595 -13.594 0.001 (0) - O[18O] 1.014e-16 1.015e-16 -15.994 -15.993 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.540 -125.539 0.001 (0) +H(0) 2.565e-13 + H2 1.282e-13 1.285e-13 -12.892 -12.891 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.600 -66.599 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.999 -68.998 0.001 (0) +[13C](-4) 2.951e-20 + [13C]H4 2.951e-20 2.956e-20 -19.530 -19.529 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18454,8 +18486,8 @@ O(0) 5.101e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.962 -137.961 0.001 (0) +[14C](-4) 1.116e-32 + [14C]H4 1.116e-32 1.118e-32 -31.952 -31.951 0.001 (0) [14C](4) 2.484e-17 H[14C]O3- 2.006e-17 1.836e-17 -16.698 -16.736 -0.039 (0) [14C]O2 4.177e-18 4.183e-18 -17.379 -17.378 0.001 (0) @@ -18483,23 +18515,23 @@ O(0) 5.101e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.016e-16 - O[18O] 1.014e-16 1.015e-16 -15.994 -15.993 0.001 (0) - [18O]2 1.011e-19 1.013e-19 -18.995 -18.994 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.999 -68.998 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.000 -71.999 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.68 -125.54 -2.86 [13C]H4 + [13C]H4(g) -16.67 -19.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -135.10 -137.96 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -16.70 -18.99 -2.29 [18O]2 + [18O]2(g) -69.71 -72.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18513,14 +18545,14 @@ O(0) 5.101e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.72 -123.58 -2.86 CH4 + CH4(g) -14.71 -17.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -63.71 -66.60 -2.89 O2 + O[18O](g) -66.41 -69.30 -2.89 O[18O] ------------------ @@ -18603,7 +18635,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9883 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.9883 permil R(13C) CO2(aq) 1.10840e-02 -8.605 permil R(14C) CO2(aq) 3.86262e-15 0.32849 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -18613,6 +18644,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9883 permil R(13C) CO3-2 1.11644e-02 -1.4151 permil R(14C) CO3-2 3.91885e-15 0.33327 pmc + R(13C) CH4(aq) 1.10840e-02 -8.605 permil + R(14C) CH4(aq) 3.86262e-15 0.32849 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12026e-02 2.0007 permil R(14C) Calcite 3.94571e-15 0.33555 pmc @@ -18625,14 +18658,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.238e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7335e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8145e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18650,16 +18684,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.014 Adjusted to redox equilibrium + pe = -2.148 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.877e-14 + Electrical balance (eq) = 2.473e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18671,8 +18705,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.619 -122.619 0.001 (0) +C(-4) 4.727e-18 + CH4 4.727e-18 4.735e-18 -17.325 -17.325 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18701,13 +18735,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.406e-39 - H2 7.028e-40 7.040e-40 -39.153 -39.152 0.001 (0) -O(0) 1.680e-14 - O2 8.364e-15 8.378e-15 -14.078 -14.077 0.001 (0) - O[18O] 3.338e-17 3.343e-17 -16.477 -16.476 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.575 -124.574 0.001 (0) +H(0) 2.961e-13 + H2 1.480e-13 1.483e-13 -12.830 -12.829 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.725 -66.724 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.124 -69.123 0.001 (0) +[13C](-4) 5.239e-20 + [13C]H4 5.239e-20 5.248e-20 -19.281 -19.280 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18726,8 +18760,8 @@ O(0) 1.680e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.033 -137.032 0.001 (0) +[14C](-4) 1.826e-32 + [14C]H4 1.826e-32 1.829e-32 -31.739 -31.738 0.001 (0) [14C](4) 2.288e-17 H[14C]O3- 1.848e-17 1.691e-17 -16.733 -16.772 -0.039 (0) [14C]O2 3.848e-18 3.854e-18 -17.415 -17.414 0.001 (0) @@ -18755,23 +18789,23 @@ O(0) 1.680e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.344e-17 - O[18O] 3.338e-17 3.343e-17 -16.477 -16.476 0.001 (0) - [18O]2 3.330e-20 3.335e-20 -19.478 -19.477 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.124 -69.123 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.125 -72.124 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.71 -124.57 -2.86 [13C]H4 + [13C]H4(g) -16.42 -19.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -17.19 -19.48 -2.29 [18O]2 + [18O]2(g) -69.83 -72.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18785,14 +18819,14 @@ O(0) 1.680e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.76 -122.62 -2.86 CH4 + CH4(g) -14.46 -17.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.00 -39.15 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.18 -14.08 -2.89 O2 - O[18O](g) -13.88 -16.78 -2.89 O[18O] + O2(g) -63.83 -66.72 -2.89 O2 + O[18O](g) -66.53 -69.42 -2.89 O[18O] ------------------ @@ -18885,7 +18919,7 @@ Calcite 5.00e-04 R(13C) CO3-2 1.11644e-02 -1.4095 permil R(14C) CO3-2 3.61014e-15 0.30701 pmc R(13C) CH4(aq) 1.10841e-02 -8.5995 permil - R(14C) CH4(aq) 0.00000e+00 0 pmc + R(14C) CH4(aq) 3.55834e-15 0.30261 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12026e-02 2.0063 permil R(14C) Calcite 3.63488e-15 0.30912 pmc @@ -18899,14 +18933,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7185e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6571e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18924,16 +18958,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -0.933 Adjusted to redox equilibrium + pe = -2.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.878e-14 + Electrical balance (eq) = 2.475e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 45 + Iterations = 46 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18945,8 +18979,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.937e-28 - CH4 8.937e-28 8.952e-28 -27.049 -27.048 0.001 (0) +C(-4) 7.118e-18 + CH4 7.118e-18 7.130e-18 -17.148 -17.147 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -18975,13 +19009,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.098e-15 - H2 5.489e-16 5.498e-16 -15.261 -15.260 0.001 (0) +H(0) 3.280e-13 + H2 1.640e-13 1.643e-13 -12.785 -12.784 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.863 -61.862 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -64.262 -64.261 0.001 (0) -[13C](-4) 9.906e-30 - [13C]H4 9.906e-30 9.922e-30 -29.004 -29.003 0.001 (0) + O2 0.000e+00 0.000e+00 -66.813 -66.813 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.212 -69.212 0.001 (0) +[13C](-4) 7.890e-20 + [13C]H4 7.890e-20 7.903e-20 -19.103 -19.102 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19000,8 +19034,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -41.498 -41.497 0.001 (0) +[14C](-4) 2.533e-32 + [14C]H4 2.533e-32 2.537e-32 -31.596 -31.596 0.001 (0) [14C](4) 2.108e-17 H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) @@ -19030,22 +19064,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.262 -64.261 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -67.263 -67.262 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.212 -69.212 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.214 -72.213 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -26.14 -29.00 -2.86 [13C]H4 + [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -38.64 -41.50 -2.86 [14C]H4 + [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -64.97 -67.26 -2.29 [18O]2 + [18O]2(g) -69.92 -72.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19059,14 +19093,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -24.19 -27.05 -2.86 CH4 + CH4(g) -14.29 -17.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -12.11 -15.26 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.97 -61.86 -2.89 O2 - O[18O](g) -61.67 -64.56 -2.89 O[18O] + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] ------------------ @@ -19149,7 +19183,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.988 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.988 permil R(13C) CO2(aq) 1.10841e-02 -8.5944 permil R(14C) CO2(aq) 3.27803e-15 0.27877 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19159,6 +19192,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.988 permil R(13C) CO3-2 1.11645e-02 -1.4044 permil R(14C) CO3-2 3.32575e-15 0.28283 pmc + R(13C) CH4(aq) 1.10841e-02 -8.5944 permil + R(14C) CH4(aq) 3.27803e-15 0.27877 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.12027e-02 2.0114 permil R(14C) Calcite 3.34854e-15 0.28477 pmc @@ -19171,14 +19206,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6407e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19196,16 +19232,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.784 Adjusted to redox equilibrium + pe = -2.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.878e-14 + Electrical balance (eq) = 2.478e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 44 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19217,8 +19253,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.784 -120.783 0.001 (0) +C(-4) 7.831e-18 + CH4 7.831e-18 7.844e-18 -17.106 -17.105 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19247,13 +19283,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.043e-39 - H2 2.021e-39 2.025e-39 -38.694 -38.694 0.001 (0) -O(0) 2.030e-15 - O2 1.011e-15 1.013e-15 -14.995 -14.995 0.001 (0) - O[18O] 4.035e-18 4.041e-18 -17.394 -17.393 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.739 -122.739 0.001 (0) +H(0) 3.359e-13 + H2 1.679e-13 1.682e-13 -12.775 -12.774 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.834 -66.833 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.233 -69.232 0.001 (0) +[13C](-4) 8.680e-20 + [13C]H4 8.680e-20 8.694e-20 -19.061 -19.061 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19272,8 +19308,8 @@ O(0) 2.030e-15 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.269 -135.268 0.001 (0) +[14C](-4) 2.567e-32 + [14C]H4 2.567e-32 2.571e-32 -31.591 -31.590 0.001 (0) [14C](4) 1.942e-17 H[14C]O3- 1.569e-17 1.435e-17 -16.805 -16.843 -0.039 (0) [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) @@ -19301,23 +19337,23 @@ O(0) 2.030e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.043e-18 - O[18O] 4.035e-18 4.041e-18 -17.394 -17.393 0.001 (0) - [18O]2 4.025e-21 4.031e-21 -20.395 -20.395 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.233 -69.232 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.234 -72.234 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.88 -122.74 -2.86 [13C]H4 + [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -132.41 -135.27 -2.86 [14C]H4 + [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -18.10 -20.39 -2.29 [18O]2 + [18O]2(g) -69.94 -72.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19331,14 +19367,14 @@ O(0) 2.030e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.92 -120.78 -2.86 CH4 + CH4(g) -14.25 -17.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.54 -38.69 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.10 -14.99 -2.89 O2 - O[18O](g) -14.80 -17.69 -2.89 O[18O] + O2(g) -63.94 -66.83 -2.89 O2 + O[18O](g) -66.64 -69.53 -2.89 O[18O] ------------------ @@ -19421,7 +19457,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.9879 permil R(13C) CO2(aq) 1.10842e-02 -8.5897 permil R(14C) CO2(aq) 3.01980e-15 0.25681 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19431,6 +19466,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9879 permil R(13C) CO3-2 1.11646e-02 -1.3997 permil R(14C) CO3-2 3.06376e-15 0.26055 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5897 permil + R(14C) CH4(aq) 3.01980e-15 0.25681 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12027e-02 2.0162 permil R(14C) Calcite 3.08475e-15 0.26233 pmc @@ -19443,14 +19480,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7844e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5776e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0658e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19468,16 +19506,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.846 Adjusted to redox equilibrium + pe = -2.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.878e-14 + Electrical balance (eq) = 2.477e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19489,8 +19527,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.282 -121.281 0.001 (0) +C(-4) 7.216e-18 + CH4 7.216e-18 7.228e-18 -17.142 -17.141 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19519,13 +19557,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.035e-39 - H2 1.518e-39 1.520e-39 -38.819 -38.818 0.001 (0) -O(0) 3.602e-15 - O2 1.794e-15 1.797e-15 -14.746 -14.746 0.001 (0) - O[18O] 7.157e-18 7.169e-18 -17.145 -17.145 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.237 -123.237 0.001 (0) +H(0) 3.291e-13 + H2 1.645e-13 1.648e-13 -12.784 -12.783 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.816 -66.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.215 -69.215 0.001 (0) +[13C](-4) 7.998e-20 + [13C]H4 7.998e-20 8.011e-20 -19.097 -19.096 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19544,8 +19582,8 @@ O(0) 3.602e-15 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.802 -135.801 0.001 (0) +[14C](-4) 2.179e-32 + [14C]H4 2.179e-32 2.183e-32 -31.662 -31.661 0.001 (0) [14C](4) 1.789e-17 H[14C]O3- 1.445e-17 1.322e-17 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) @@ -19573,23 +19611,23 @@ O(0) 3.602e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.172e-18 - O[18O] 7.157e-18 7.169e-18 -17.145 -17.145 0.001 (0) - [18O]2 7.140e-21 7.152e-21 -20.146 -20.146 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.215 -69.215 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.216 -72.216 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.38 -123.24 -2.86 [13C]H4 + [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -132.94 -135.80 -2.86 [14C]H4 + [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -17.86 -20.15 -2.29 [18O]2 + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19603,14 +19641,14 @@ O(0) 3.602e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.42 -121.28 -2.86 CH4 + CH4(g) -14.28 -17.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.67 -38.82 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.85 -14.75 -2.89 O2 - O[18O](g) -14.55 -17.45 -2.89 O[18O] + O2(g) -63.92 -66.82 -2.89 O2 + O[18O](g) -66.62 -69.52 -2.89 O[18O] ------------------ @@ -19693,7 +19731,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.9878 permil R(13C) CO2(aq) 1.10842e-02 -8.5854 permil R(14C) CO2(aq) 2.78191e-15 0.23658 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil @@ -19703,6 +19740,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9878 permil R(13C) CO3-2 1.11646e-02 -1.3953 permil R(14C) CO3-2 2.82240e-15 0.24002 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5854 permil + R(14C) CH4(aq) 2.78191e-15 0.23658 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12028e-02 2.0206 permil R(14C) Calcite 2.84175e-15 0.24167 pmc @@ -19715,14 +19754,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2653e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6289e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6948e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19740,16 +19780,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.987 Adjusted to redox equilibrium + pe = -2.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 2.478e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19761,8 +19801,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.407 -122.407 0.001 (0) +C(-4) 5.664e-18 + CH4 5.664e-18 5.673e-18 -17.247 -17.246 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -19791,13 +19831,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.588e-39 - H2 7.941e-40 7.954e-40 -39.100 -39.099 0.001 (0) -O(0) 1.316e-14 - O2 6.551e-15 6.562e-15 -14.184 -14.183 0.001 (0) - O[18O] 2.614e-17 2.619e-17 -16.583 -16.582 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) +H(0) 3.097e-13 + H2 1.549e-13 1.551e-13 -12.810 -12.809 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.764 -66.763 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.163 -69.162 0.001 (0) +[13C](-4) 6.278e-20 + [13C]H4 6.278e-20 6.288e-20 -19.202 -19.201 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19816,8 +19856,8 @@ O(0) 1.316e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.963 -136.962 0.001 (0) +[14C](-4) 1.576e-32 + [14C]H4 1.576e-32 1.578e-32 -31.803 -31.802 0.001 (0) [14C](4) 1.648e-17 H[14C]O3- 1.331e-17 1.218e-17 -16.876 -16.914 -0.039 (0) [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) @@ -19845,23 +19885,23 @@ O(0) 1.316e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.620e-17 - O[18O] 2.614e-17 2.619e-17 -16.583 -16.582 0.001 (0) - [18O]2 2.608e-20 2.612e-20 -19.584 -19.583 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.163 -69.162 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.164 -72.163 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.50 -124.36 -2.86 [13C]H4 + [13C]H4(g) -16.34 -19.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -17.29 -19.58 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19875,14 +19915,14 @@ O(0) 1.316e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.55 -122.41 -2.86 CH4 + CH4(g) -14.39 -17.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.95 -39.10 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.29 -14.18 -2.89 O2 - O[18O](g) -13.99 -16.88 -2.89 O[18O] + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] ------------------ @@ -19965,7 +20005,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9876 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.9876 permil R(13C) CO2(aq) 1.10843e-02 -8.5814 permil R(14C) CO2(aq) 2.56276e-15 0.21794 pmc R(18O) CO2(aq) 2.07916e-03 36.887 permil @@ -19975,6 +20014,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9876 permil R(13C) CO3-2 1.11646e-02 -1.3913 permil R(14C) CO3-2 2.60007e-15 0.22112 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5814 permil + R(14C) CH4(aq) 2.56276e-15 0.21794 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12028e-02 2.0246 permil R(14C) Calcite 2.61788e-15 0.22263 pmc @@ -19987,14 +20028,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6915e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.7311e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20012,16 +20054,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.105 Adjusted to redox equilibrium + pe = -2.106 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.877e-14 + Electrical balance (eq) = 2.481e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20033,8 +20075,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.352 -123.352 0.001 (0) +C(-4) 2.165e-18 + CH4 2.165e-18 2.169e-18 -17.665 -17.664 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20063,13 +20105,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.218e-40 - H2 4.609e-40 4.616e-40 -39.336 -39.336 0.001 (0) -O(0) 3.905e-14 - O2 1.945e-14 1.948e-14 -13.711 -13.710 0.001 (0) - O[18O] 7.761e-17 7.774e-17 -16.110 -16.109 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.308 -125.307 0.001 (0) +H(0) 2.436e-13 + H2 1.218e-13 1.220e-13 -12.914 -12.914 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.555 -66.554 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.954 -68.953 0.001 (0) +[13C](-4) 2.400e-20 + [13C]H4 2.400e-20 2.404e-20 -19.620 -19.619 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20088,8 +20130,8 @@ O(0) 3.905e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.944 -137.943 0.001 (0) +[14C](-4) 5.548e-33 + [14C]H4 5.548e-33 5.558e-33 -32.256 -32.255 0.001 (0) [14C](4) 1.518e-17 H[14C]O3- 1.226e-17 1.122e-17 -16.911 -16.950 -0.039 (0) [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) @@ -20117,23 +20159,23 @@ O(0) 3.905e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.777e-17 - O[18O] 7.761e-17 7.774e-17 -16.110 -16.109 0.001 (0) - [18O]2 7.743e-20 7.755e-20 -19.111 -19.110 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.954 -68.953 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.955 -71.954 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 + [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -135.08 -137.94 -2.86 [14C]H4 + [14C]H4(g) -29.40 -32.26 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -16.82 -19.11 -2.29 [18O]2 + [18O]2(g) -69.66 -71.95 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20147,14 +20189,14 @@ O(0) 3.905e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.49 -123.35 -2.86 CH4 + CH4(g) -14.80 -17.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 + H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.82 -13.71 -2.89 O2 - O[18O](g) -13.52 -16.41 -2.89 O[18O] + O2(g) -63.66 -66.55 -2.89 O2 + O[18O](g) -66.36 -69.25 -2.89 O[18O] ------------------ @@ -20237,7 +20279,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9875 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(18O) O2(aq) 1.99520e-03 -4.9875 permil R(13C) CO2(aq) 1.10843e-02 -8.5777 permil R(14C) CO2(aq) 2.36087e-15 0.20077 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20247,6 +20288,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9875 permil R(13C) CO3-2 1.11647e-02 -1.3876 permil R(14C) CO3-2 2.39524e-15 0.2037 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5777 permil + R(14C) CH4(aq) 2.36087e-15 0.20077 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12029e-02 2.0283 permil R(14C) Calcite 2.41166e-15 0.20509 pmc @@ -20259,14 +20302,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8134e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7542e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20284,16 +20328,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.071 Adjusted to redox equilibrium + pe = -2.100 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20305,8 +20349,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.076 -123.076 0.001 (0) +C(-4) 1.956e-18 + CH4 1.956e-18 1.959e-18 -17.709 -17.708 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20335,13 +20379,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.081e-39 - H2 5.403e-40 5.412e-40 -39.267 -39.267 0.001 (0) -O(0) 2.842e-14 - O2 1.415e-14 1.418e-14 -13.849 -13.848 0.001 (0) - O[18O] 5.648e-17 5.657e-17 -16.248 -16.247 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.032 -125.031 0.001 (0) +H(0) 2.374e-13 + H2 1.187e-13 1.189e-13 -12.925 -12.925 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.533 -66.532 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.932 -68.931 0.001 (0) +[13C](-4) 2.168e-20 + [13C]H4 2.168e-20 2.171e-20 -19.664 -19.663 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20360,8 +20404,8 @@ O(0) 2.842e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.703 -137.703 0.001 (0) +[14C](-4) 4.617e-33 + [14C]H4 4.617e-33 4.625e-33 -32.336 -32.335 0.001 (0) [14C](4) 1.399e-17 H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.986 -0.039 (0) [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) @@ -20389,23 +20433,23 @@ O(0) 2.842e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.659e-17 - O[18O] 5.648e-17 5.657e-17 -16.248 -16.247 0.001 (0) - [18O]2 5.634e-20 5.644e-20 -19.249 -19.248 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.932 -68.931 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.933 -71.932 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.17 -125.03 -2.86 [13C]H4 + [13C]H4(g) -16.80 -19.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.84 -137.70 -2.86 [14C]H4 + [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -16.96 -19.25 -2.29 [18O]2 + [18O]2(g) -69.64 -71.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20419,14 +20463,14 @@ O(0) 2.842e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.22 -123.08 -2.86 CH4 + CH4(g) -14.85 -17.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.12 -39.27 -3.15 H2 + H2(g) -9.77 -12.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.96 -13.85 -2.89 O2 - O[18O](g) -13.66 -16.55 -2.89 O[18O] + O2(g) -63.64 -66.53 -2.89 O2 + O[18O](g) -66.34 -69.23 -2.89 O[18O] ------------------ @@ -20509,7 +20553,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9873 permil R(13C) CO2(aq) 1.10843e-02 -8.5743 permil R(14C) CO2(aq) 2.17489e-15 0.18496 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20519,6 +20562,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11647e-02 -1.3842 permil R(14C) CO3-2 2.20655e-15 0.18765 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5743 permil + R(14C) CH4(aq) 2.17489e-15 0.18496 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12029e-02 2.0317 permil R(14C) Calcite 2.22167e-15 0.18894 pmc @@ -20531,14 +20576,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7633e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7674e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20556,16 +20602,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.146 Adjusted to redox equilibrium + pe = -2.022 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.879e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 37 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20577,8 +20623,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.679 -123.678 0.001 (0) +C(-4) 4.661e-19 + CH4 4.661e-19 4.669e-19 -18.332 -18.331 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20607,13 +20653,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.640e-40 - H2 3.820e-40 3.826e-40 -39.418 -39.417 0.001 (0) -O(0) 5.685e-14 - O2 2.831e-14 2.836e-14 -13.548 -13.547 0.001 (0) - O[18O] 1.130e-16 1.132e-16 -15.947 -15.946 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.634 -125.633 0.001 (0) +H(0) 1.659e-13 + H2 8.295e-14 8.309e-14 -13.081 -13.080 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.222 -66.221 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.621 -68.620 0.001 (0) +[13C](-4) 5.167e-21 + [13C]H4 5.167e-21 5.175e-21 -20.287 -20.286 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20632,8 +20678,8 @@ O(0) 5.685e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.341 -138.340 0.001 (0) +[14C](-4) 1.014e-33 + [14C]H4 1.014e-33 1.015e-33 -32.994 -32.993 0.001 (0) [14C](4) 1.288e-17 H[14C]O3- 1.041e-17 9.522e-18 -16.983 -17.021 -0.039 (0) [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) @@ -20661,23 +20707,23 @@ O(0) 5.685e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.132e-16 - O[18O] 1.130e-16 1.132e-16 -15.947 -15.946 0.001 (0) - [18O]2 1.127e-19 1.129e-19 -18.948 -18.947 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.621 -68.620 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.622 -71.621 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.77 -125.63 -2.86 [13C]H4 + [13C]H4(g) -17.43 -20.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -135.48 -138.34 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -16.66 -18.95 -2.29 [18O]2 + [18O]2(g) -69.33 -71.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20691,14 +20737,14 @@ O(0) 5.685e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.82 -123.68 -2.86 CH4 + CH4(g) -15.47 -18.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.27 -39.42 -3.15 H2 + H2(g) -9.93 -13.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.65 -13.55 -2.89 O2 - O[18O](g) -13.35 -16.25 -2.89 O[18O] + O2(g) -63.33 -66.22 -2.89 O2 + O[18O](g) -66.03 -68.92 -2.89 O[18O] ------------------ @@ -20781,7 +20827,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9872 permil R(13C) CO2(aq) 1.10844e-02 -8.5712 permil R(14C) CO2(aq) 2.00356e-15 0.17039 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -20791,6 +20836,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11648e-02 -1.381 permil R(14C) CO3-2 2.03273e-15 0.17287 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5712 permil + R(14C) CH4(aq) 2.00356e-15 0.17039 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12030e-02 2.0349 permil R(14C) Calcite 2.04666e-15 0.17405 pmc @@ -20803,14 +20850,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7326e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7331e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20828,16 +20876,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.132 Adjusted to redox equilibrium + pe = -2.020 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.879e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20849,8 +20897,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.570 -123.569 0.001 (0) +C(-4) 4.443e-19 + CH4 4.443e-19 4.450e-19 -18.352 -18.352 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -20879,13 +20927,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.132e-40 - H2 4.066e-40 4.073e-40 -39.391 -39.390 0.001 (0) -O(0) 5.018e-14 - O2 2.499e-14 2.503e-14 -13.602 -13.602 0.001 (0) - O[18O] 9.972e-17 9.988e-17 -16.001 -16.001 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.525 -125.525 0.001 (0) +H(0) 1.639e-13 + H2 8.196e-14 8.210e-14 -13.086 -13.086 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.211 -66.210 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.610 -68.609 0.001 (0) +[13C](-4) 4.924e-21 + [13C]H4 4.924e-21 4.932e-21 -20.308 -20.307 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20904,8 +20952,8 @@ O(0) 5.018e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.268 -138.268 0.001 (0) +[14C](-4) 8.901e-34 + [14C]H4 8.901e-34 8.916e-34 -33.051 -33.050 0.001 (0) [14C](4) 1.187e-17 H[14C]O3- 9.587e-18 8.772e-18 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) @@ -20933,23 +20981,23 @@ O(0) 5.018e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.992e-17 - O[18O] 9.972e-17 9.988e-17 -16.001 -16.001 0.001 (0) - [18O]2 9.948e-20 9.964e-20 -19.002 -19.002 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.610 -68.609 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.611 -71.610 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 + [13C]H4(g) -17.45 -20.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -135.41 -138.27 -2.86 [14C]H4 + [14C]H4(g) -30.19 -33.05 -2.86 [14C]H4 [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -16.71 -19.00 -2.29 [18O]2 + [18O]2(g) -69.32 -71.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20963,14 +21011,14 @@ O(0) 5.018e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.71 -123.57 -2.86 CH4 + CH4(g) -15.49 -18.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.71 -13.60 -2.89 O2 - O[18O](g) -13.41 -16.30 -2.89 O[18O] + O2(g) -63.32 -66.21 -2.89 O2 + O[18O](g) -66.02 -68.91 -2.89 O[18O] ------------------ @@ -21053,7 +21101,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9871 permil R(13C) CO2(aq) 1.10844e-02 -8.5683 permil R(14C) CO2(aq) 1.84573e-15 0.15696 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21063,6 +21110,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9871 permil R(13C) CO3-2 1.11648e-02 -1.3781 permil R(14C) CO3-2 1.87260e-15 0.15925 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5683 permil + R(14C) CH4(aq) 1.84573e-15 0.15696 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.12030e-02 2.0378 permil R(14C) Calcite 1.88543e-15 0.16034 pmc @@ -21075,14 +21124,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8415e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21100,16 +21150,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.146 Adjusted to redox equilibrium + pe = -2.003 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.878e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21121,8 +21171,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.679 -123.678 0.001 (0) +C(-4) 3.257e-19 + CH4 3.257e-19 3.263e-19 -18.487 -18.486 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21151,13 +21201,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.640e-40 - H2 3.820e-40 3.826e-40 -39.418 -39.417 0.001 (0) -O(0) 5.685e-14 - O2 2.831e-14 2.836e-14 -13.548 -13.547 0.001 (0) - O[18O] 1.130e-16 1.132e-16 -15.947 -15.946 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.634 -125.633 0.001 (0) +H(0) 1.517e-13 + H2 7.584e-14 7.597e-14 -13.120 -13.119 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.144 -66.143 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.543 -68.542 0.001 (0) +[13C](-4) 3.610e-21 + [13C]H4 3.610e-21 3.616e-21 -20.442 -20.442 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21176,8 +21226,8 @@ O(0) 5.685e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.412 -138.412 0.001 (0) +[14C](-4) 6.012e-34 + [14C]H4 6.012e-34 6.022e-34 -33.221 -33.220 0.001 (0) [14C](4) 1.093e-17 H[14C]O3- 8.832e-18 8.081e-18 -17.054 -17.093 -0.039 (0) [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) @@ -21205,23 +21255,23 @@ O(0) 5.685e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.132e-16 - O[18O] 1.130e-16 1.132e-16 -15.947 -15.946 0.001 (0) - [18O]2 1.127e-19 1.129e-19 -18.948 -18.947 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.543 -68.542 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.544 -71.543 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.77 -125.63 -2.86 [13C]H4 + [13C]H4(g) -17.58 -20.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -135.55 -138.41 -2.86 [14C]H4 + [14C]H4(g) -30.36 -33.22 -2.86 [14C]H4 [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -16.66 -18.95 -2.29 [18O]2 + [18O]2(g) -69.25 -71.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21235,14 +21285,14 @@ O(0) 5.685e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.82 -123.68 -2.86 CH4 + CH4(g) -15.63 -18.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.27 -39.42 -3.15 H2 + H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.65 -13.55 -2.89 O2 - O[18O](g) -13.35 -16.25 -2.89 O[18O] + O2(g) -63.25 -66.14 -2.89 O2 + O[18O](g) -65.95 -68.84 -2.89 O[18O] ------------------ @@ -21325,7 +21375,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9869 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9869 permil R(13C) CO2(aq) 1.10844e-02 -8.5657 permil R(14C) CO2(aq) 1.70033e-15 0.1446 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21335,6 +21384,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11648e-02 -1.3755 permil R(14C) CO3-2 1.72508e-15 0.1467 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5657 permil + R(14C) CH4(aq) 1.70033e-15 0.1446 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12030e-02 2.0405 permil R(14C) Calcite 1.73690e-15 0.14771 pmc @@ -21347,14 +21398,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7261e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7967e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21372,16 +21424,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.185 Adjusted to redox equilibrium + pe = -1.947 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.878e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21393,8 +21445,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.987 -123.987 0.001 (0) +C(-4) 1.158e-19 + CH4 1.158e-19 1.160e-19 -18.936 -18.936 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21423,13 +21475,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.396e-40 - H2 3.198e-40 3.203e-40 -39.495 -39.494 0.001 (0) -O(0) 8.112e-14 - O2 4.040e-14 4.047e-14 -13.394 -13.393 0.001 (0) - O[18O] 1.612e-16 1.615e-16 -15.793 -15.792 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.943 -125.942 0.001 (0) +H(0) 1.171e-13 + H2 5.856e-14 5.866e-14 -13.232 -13.232 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.919 -65.918 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001 (0) +[13C](-4) 1.283e-21 + [13C]H4 1.283e-21 1.286e-21 -20.892 -20.891 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21448,8 +21500,8 @@ O(0) 8.112e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.757 -138.756 0.001 (0) +[14C](-4) 1.969e-34 + [14C]H4 1.969e-34 1.972e-34 -33.706 -33.705 0.001 (0) [14C](4) 1.007e-17 H[14C]O3- 8.136e-18 7.444e-18 -17.090 -17.128 -0.039 (0) [14C]O2 1.694e-18 1.696e-18 -17.771 -17.770 0.001 (0) @@ -21477,23 +21529,23 @@ O(0) 8.112e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.615e-16 - O[18O] 1.612e-16 1.615e-16 -15.793 -15.792 0.001 (0) - [18O]2 1.608e-19 1.611e-19 -18.794 -18.793 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.319 -71.318 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 + [13C]H4(g) -18.03 -20.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -135.90 -138.76 -2.86 [14C]H4 + [14C]H4(g) -30.85 -33.71 -2.86 [14C]H4 [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -16.50 -18.79 -2.29 [18O]2 + [18O]2(g) -69.03 -71.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21507,14 +21559,14 @@ O(0) 8.112e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.13 -123.99 -2.86 CH4 + CH4(g) -16.08 -18.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -10.08 -13.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] + O2(g) -63.03 -65.92 -2.89 O2 + O[18O](g) -65.73 -68.62 -2.89 O[18O] ------------------ @@ -21597,7 +21649,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9868 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9868 permil R(13C) CO2(aq) 1.10845e-02 -8.5632 permil R(14C) CO2(aq) 1.56638e-15 0.13321 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil @@ -21607,6 +21658,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11648e-02 -1.373 permil R(14C) CO3-2 1.58919e-15 0.13515 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5632 permil + R(14C) CH4(aq) 1.56638e-15 0.13321 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12030e-02 2.0429 permil R(14C) Calcite 1.60008e-15 0.13607 pmc @@ -21619,14 +21672,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7145e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7181e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21644,16 +21698,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.190 Adjusted to redox equilibrium + pe = -1.929 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.877e-14 + Electrical balance (eq) = 2.482e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21665,8 +21719,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.034 -124.033 0.001 (0) +C(-4) 8.284e-20 + CH4 8.284e-20 8.298e-20 -19.082 -19.081 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21695,13 +21749,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.227e-40 - H2 3.114e-40 3.119e-40 -39.507 -39.506 0.001 (0) -O(0) 8.558e-14 - O2 4.262e-14 4.269e-14 -13.370 -13.370 0.001 (0) - O[18O] 1.701e-16 1.703e-16 -15.769 -15.769 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.989 -125.988 0.001 (0) +H(0) 1.077e-13 + H2 5.386e-14 5.395e-14 -13.269 -13.268 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.846 -65.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.245 -68.245 0.001 (0) +[13C](-4) 9.182e-22 + [13C]H4 9.182e-22 9.198e-22 -21.037 -21.036 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21720,8 +21774,8 @@ O(0) 8.558e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.839 -138.838 0.001 (0) +[14C](-4) 1.298e-34 + [14C]H4 1.298e-34 1.300e-34 -33.887 -33.886 0.001 (0) [14C](4) 9.279e-18 H[14C]O3- 7.495e-18 6.858e-18 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) @@ -21749,23 +21803,23 @@ O(0) 8.558e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.704e-16 - O[18O] 1.701e-16 1.703e-16 -15.769 -15.769 0.001 (0) - [18O]2 1.697e-19 1.699e-19 -18.770 -18.770 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.245 -68.245 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.246 -71.246 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 + [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -135.98 -138.84 -2.86 [14C]H4 + [14C]H4(g) -31.03 -33.89 -2.86 [14C]H4 [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -16.48 -18.77 -2.29 [18O]2 + [18O]2(g) -68.96 -71.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21779,14 +21833,14 @@ O(0) 8.558e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.17 -124.03 -2.86 CH4 + CH4(g) -16.22 -19.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -10.12 -13.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.48 -13.37 -2.89 O2 - O[18O](g) -13.18 -16.07 -2.89 O[18O] + O2(g) -62.95 -65.85 -2.89 O2 + O[18O](g) -65.65 -68.55 -2.89 O[18O] ------------------ @@ -21869,7 +21923,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9866 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9866 permil R(13C) CO2(aq) 1.10845e-02 -8.561 permil R(14C) CO2(aq) 1.44299e-15 0.12271 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -21879,6 +21932,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9866 permil R(13C) CO3-2 1.11649e-02 -1.3707 permil R(14C) CO3-2 1.46400e-15 0.1245 pmc + R(13C) CH4(aq) 1.10845e-02 -8.561 permil + R(14C) CH4(aq) 1.44299e-15 0.12271 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0452 permil R(14C) Calcite 1.47403e-15 0.12535 pmc @@ -21891,14 +21946,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.845e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21916,16 +21972,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.177 Adjusted to redox equilibrium + pe = -1.910 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.876e-14 + Electrical balance (eq) = 2.481e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21937,8 +21993,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.926 -123.925 0.001 (0) +C(-4) 5.910e-20 + CH4 5.910e-20 5.919e-20 -19.228 -19.228 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -21967,13 +22023,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.625e-40 - H2 3.313e-40 3.318e-40 -39.480 -39.479 0.001 (0) -O(0) 7.560e-14 - O2 3.765e-14 3.771e-14 -13.424 -13.424 0.001 (0) - O[18O] 1.502e-16 1.505e-16 -15.823 -15.823 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.881 -125.881 0.001 (0) +H(0) 9.900e-14 + H2 4.950e-14 4.958e-14 -13.305 -13.305 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.773 -65.772 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.172 -68.171 0.001 (0) +[13C](-4) 6.550e-22 + [13C]H4 6.550e-22 6.561e-22 -21.184 -21.183 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21992,8 +22048,8 @@ O(0) 7.560e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.767 -138.766 0.001 (0) +[14C](-4) 8.527e-35 + [14C]H4 8.527e-35 8.541e-35 -34.069 -34.068 0.001 (0) [14C](4) 8.548e-18 H[14C]O3- 6.905e-18 6.318e-18 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) @@ -22021,23 +22077,23 @@ O(0) 7.560e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.505e-16 - O[18O] 1.502e-16 1.505e-16 -15.823 -15.823 0.001 (0) - [18O]2 1.499e-19 1.501e-19 -18.824 -18.824 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.172 -68.171 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.173 -71.172 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 + [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -135.91 -138.77 -2.86 [14C]H4 + [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + [18O]2(g) -68.88 -71.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22051,14 +22107,14 @@ O(0) 7.560e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.07 -123.93 -2.86 CH4 + CH4(g) -16.37 -19.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 + H2(g) -10.15 -13.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.53 -13.42 -2.89 O2 - O[18O](g) -13.23 -16.12 -2.89 O[18O] + O2(g) -62.88 -65.77 -2.89 O2 + O[18O](g) -65.58 -68.47 -2.89 O[18O] ------------------ @@ -22141,7 +22197,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9865 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9865 permil R(13C) CO2(aq) 1.10845e-02 -8.5589 permil R(14C) CO2(aq) 1.32932e-15 0.11305 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22151,6 +22206,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11649e-02 -1.3687 permil R(14C) CO3-2 1.34867e-15 0.11469 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5589 permil + R(14C) CH4(aq) 1.32932e-15 0.11305 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0473 permil R(14C) Calcite 1.35791e-15 0.11548 pmc @@ -22163,14 +22220,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7231e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7328e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22188,16 +22246,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.187 Adjusted to redox equilibrium + pe = -1.876 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.898e-14 + Electrical balance (eq) = 2.480e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22209,8 +22267,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.003 -124.002 0.001 (0) +C(-4) 3.157e-20 + CH4 3.157e-20 3.162e-20 -19.501 -19.500 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22239,13 +22297,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.338e-40 - H2 3.169e-40 3.174e-40 -39.499 -39.498 0.001 (0) -O(0) 8.260e-14 - O2 4.114e-14 4.121e-14 -13.386 -13.385 0.001 (0) - O[18O] 1.642e-16 1.644e-16 -15.785 -15.784 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.958 -125.958 0.001 (0) +H(0) 8.464e-14 + H2 4.232e-14 4.239e-14 -13.373 -13.373 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.637 -65.636 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.036 -68.035 0.001 (0) +[13C](-4) 3.500e-22 + [13C]H4 3.500e-22 3.505e-22 -21.456 -21.455 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22264,8 +22322,8 @@ O(0) 8.260e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.879 -138.879 0.001 (0) +[14C](-4) 4.197e-35 + [14C]H4 4.197e-35 4.204e-35 -34.377 -34.376 0.001 (0) [14C](4) 7.875e-18 H[14C]O3- 6.361e-18 5.820e-18 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) @@ -22293,23 +22351,23 @@ O(0) 8.260e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.645e-16 - O[18O] 1.642e-16 1.644e-16 -15.785 -15.784 0.001 (0) - [18O]2 1.638e-19 1.640e-19 -18.786 -18.785 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.036 -68.035 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.037 -71.036 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 + [13C]H4(g) -18.60 -21.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -136.02 -138.88 -2.86 [14C]H4 + [14C]H4(g) -31.52 -34.38 -2.86 [14C]H4 [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.79 -2.29 [18O]2 + [18O]2(g) -68.75 -71.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22323,14 +22381,14 @@ O(0) 8.260e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.14 -124.00 -2.86 CH4 + CH4(g) -16.64 -19.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -10.22 -13.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.39 -2.89 O2 - O[18O](g) -13.19 -16.09 -2.89 O[18O] + O2(g) -62.74 -65.64 -2.89 O2 + O[18O](g) -65.44 -68.34 -2.89 O[18O] ------------------ @@ -22413,7 +22471,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9864 permil R(13C) CO2(aq) 1.10845e-02 -8.557 permil R(14C) CO2(aq) 1.22460e-15 0.10414 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22423,6 +22480,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11649e-02 -1.3667 permil R(14C) CO3-2 1.24242e-15 0.10566 pmc + R(13C) CH4(aq) 1.10845e-02 -8.557 permil + R(14C) CH4(aq) 1.22460e-15 0.10414 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0492 permil R(14C) Calcite 1.25094e-15 0.10638 pmc @@ -22435,14 +22494,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7063e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22460,16 +22520,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.214 Adjusted to redox equilibrium + pe = -1.914 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.899e-14 + Electrical balance (eq) = 2.481e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22481,8 +22541,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.222 -124.221 0.001 (0) +C(-4) 6.383e-20 + CH4 6.383e-20 6.393e-20 -19.195 -19.194 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22511,13 +22571,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.588e-40 - H2 2.794e-40 2.799e-40 -39.554 -39.553 0.001 (0) -O(0) 1.063e-13 - O2 5.292e-14 5.301e-14 -13.276 -13.276 0.001 (0) - O[18O] 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.177 -126.176 0.001 (0) +H(0) 1.009e-13 + H2 5.046e-14 5.054e-14 -13.297 -13.296 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.790 -65.789 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.189 -68.188 0.001 (0) +[13C](-4) 7.075e-22 + [13C]H4 7.075e-22 7.086e-22 -21.150 -21.150 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22536,8 +22596,8 @@ O(0) 1.063e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.134 -139.133 0.001 (0) +[14C](-4) 7.816e-35 + [14C]H4 7.816e-35 7.829e-35 -34.107 -34.106 0.001 (0) [14C](4) 7.255e-18 H[14C]O3- 5.860e-18 5.361e-18 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) @@ -22565,23 +22625,23 @@ O(0) 1.063e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.116e-16 - O[18O] 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) - [18O]2 2.107e-19 2.110e-19 -18.676 -18.676 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.189 -68.188 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.190 -71.189 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]H4(g) -18.29 -21.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 + [14C]H4(g) -31.25 -34.11 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -16.39 -18.68 -2.29 [18O]2 + [18O]2(g) -68.90 -71.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22595,14 +22655,14 @@ O(0) 1.063e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.36 -124.22 -2.86 CH4 + CH4(g) -16.33 -19.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -10.15 -13.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.28 -2.89 O2 - O[18O](g) -13.08 -15.98 -2.89 O[18O] + O2(g) -62.90 -65.79 -2.89 O2 + O[18O](g) -65.60 -68.49 -2.89 O[18O] ------------------ @@ -22685,7 +22745,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9862 permil R(13C) CO2(aq) 1.10846e-02 -8.5552 permil R(14C) CO2(aq) 1.12813e-15 0.095938 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22695,6 +22754,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11649e-02 -1.365 permil R(14C) CO3-2 1.14455e-15 0.097335 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5552 permil + R(14C) CH4(aq) 1.12813e-15 0.095938 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.051 permil R(14C) Calcite 1.15239e-15 0.098002 pmc @@ -22707,14 +22768,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.281e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6789e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22732,16 +22794,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.210 Adjusted to redox equilibrium + pe = -1.967 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.899e-14 + Electrical balance (eq) = 2.479e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22753,8 +22815,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.194 -124.193 0.001 (0) +C(-4) 1.696e-19 + CH4 1.696e-19 1.699e-19 -18.771 -18.770 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -22783,13 +22845,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.679e-40 - H2 2.840e-40 2.844e-40 -39.547 -39.546 0.001 (0) -O(0) 1.029e-13 - O2 5.124e-14 5.132e-14 -13.290 -13.290 0.001 (0) - O[18O] 2.045e-16 2.048e-16 -15.689 -15.689 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.149 -126.148 0.001 (0) +H(0) 1.288e-13 + H2 6.442e-14 6.453e-14 -13.191 -13.190 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.002 -66.001 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.401 -68.400 0.001 (0) +[13C](-4) 1.880e-21 + [13C]H4 1.880e-21 1.883e-21 -20.726 -20.725 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22808,8 +22870,8 @@ O(0) 1.029e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.141 -139.141 0.001 (0) +[14C](-4) 1.913e-34 + [14C]H4 1.913e-34 1.916e-34 -33.718 -33.718 0.001 (0) [14C](4) 6.683e-18 H[14C]O3- 5.398e-18 4.939e-18 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) @@ -22837,23 +22899,23 @@ O(0) 1.029e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.049e-16 - O[18O] 2.045e-16 2.048e-16 -15.689 -15.689 0.001 (0) - [18O]2 2.040e-19 2.043e-19 -18.690 -18.690 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.401 -68.400 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.402 -71.401 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.29 -126.15 -2.86 [13C]H4 + [13C]H4(g) -17.87 -20.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 + [14C]H4(g) -30.86 -33.72 -2.86 [14C]H4 [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -69.11 -71.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22867,14 +22929,14 @@ O(0) 1.029e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.33 -124.19 -2.86 CH4 + CH4(g) -15.91 -18.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -10.04 -13.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.40 -13.29 -2.89 O2 - O[18O](g) -13.10 -15.99 -2.89 O[18O] + O2(g) -63.11 -66.00 -2.89 O2 + O[18O](g) -65.81 -68.70 -2.89 O[18O] ------------------ @@ -22957,7 +23019,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10846e-02 -8.5536 permil R(14C) CO2(aq) 1.03926e-15 0.088381 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -22967,6 +23028,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11650e-02 -1.3633 permil R(14C) CO3-2 1.05439e-15 0.089667 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5536 permil + R(14C) CH4(aq) 1.03926e-15 0.088381 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.12031e-02 2.0527 permil R(14C) Calcite 1.06161e-15 0.090282 pmc @@ -22979,14 +23042,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8275e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7276e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23004,16 +23068,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.205 Adjusted to redox equilibrium + pe = -1.984 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.900e-14 + Electrical balance (eq) = 2.479e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23025,8 +23089,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.150 -124.150 0.001 (0) +C(-4) 2.301e-19 + CH4 2.301e-19 2.305e-19 -18.638 -18.637 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23055,13 +23119,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.823e-40 - H2 2.912e-40 2.916e-40 -39.536 -39.535 0.001 (0) -O(0) 9.786e-14 - O2 4.874e-14 4.882e-14 -13.312 -13.311 0.001 (0) - O[18O] 1.945e-16 1.948e-16 -15.711 -15.710 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.106 -126.105 0.001 (0) +H(0) 1.391e-13 + H2 6.953e-14 6.965e-14 -13.158 -13.157 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.068 -66.068 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.467 -68.467 0.001 (0) +[13C](-4) 2.551e-21 + [13C]H4 2.551e-21 2.555e-21 -20.593 -20.593 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23080,8 +23144,8 @@ O(0) 9.786e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.134 -139.133 0.001 (0) +[14C](-4) 2.391e-34 + [14C]H4 2.391e-34 2.395e-34 -33.621 -33.621 0.001 (0) [14C](4) 6.157e-18 H[14C]O3- 4.973e-18 4.550e-18 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) @@ -23109,23 +23173,23 @@ O(0) 9.786e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.949e-16 - O[18O] 1.945e-16 1.948e-16 -15.711 -15.710 0.001 (0) - [18O]2 1.940e-19 1.943e-19 -18.712 -18.711 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.467 -68.467 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.468 -71.468 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]H4(g) -17.73 -20.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 + [14C]H4(g) -30.76 -33.62 -2.86 [14C]H4 [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -69.18 -71.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23139,14 +23203,14 @@ O(0) 9.786e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.29 -124.15 -2.86 CH4 + CH4(g) -15.78 -18.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -63.18 -66.07 -2.89 O2 + O[18O](g) -65.88 -68.77 -2.89 O[18O] ------------------ @@ -23229,7 +23293,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.986 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.986 permil R(13C) CO2(aq) 1.10846e-02 -8.5521 permil R(14C) CO2(aq) 9.57389e-16 0.081418 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -23239,6 +23302,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11650e-02 -1.3618 permil R(14C) CO3-2 9.71326e-16 0.082604 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5521 permil + R(14C) CH4(aq) 9.57389e-16 0.081418 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0542 permil R(14C) Calcite 9.77982e-16 0.08317 pmc @@ -23251,14 +23316,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2812e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6374e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6752e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23276,16 +23342,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.221 Adjusted to redox equilibrium + pe = -1.926 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.900e-14 + Electrical balance (eq) = 2.479e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23297,8 +23363,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.282 -124.281 0.001 (0) +C(-4) 7.887e-20 + CH4 7.887e-20 7.900e-20 -19.103 -19.102 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23327,13 +23393,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.398e-40 - H2 2.699e-40 2.703e-40 -39.569 -39.568 0.001 (0) -O(0) 1.139e-13 - O2 5.672e-14 5.681e-14 -13.246 -13.246 0.001 (0) - O[18O] 2.263e-16 2.267e-16 -15.645 -15.645 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.237 -126.237 0.001 (0) +H(0) 1.064e-13 + H2 5.320e-14 5.329e-14 -13.274 -13.273 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.836 -65.835 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.235 -68.234 0.001 (0) +[13C](-4) 8.742e-22 + [13C]H4 8.742e-22 8.757e-22 -21.058 -21.058 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23352,8 +23418,8 @@ O(0) 1.139e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.301 -139.300 0.001 (0) +[14C](-4) 7.551e-35 + [14C]H4 7.551e-35 7.563e-35 -34.122 -34.121 0.001 (0) [14C](4) 5.672e-18 H[14C]O3- 4.581e-18 4.192e-18 -17.339 -17.378 -0.039 (0) [14C]O2 9.537e-19 9.552e-19 -18.021 -18.020 0.001 (0) @@ -23381,23 +23447,23 @@ O(0) 1.139e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.268e-16 - O[18O] 2.263e-16 2.267e-16 -15.645 -15.645 0.001 (0) - [18O]2 2.258e-19 2.262e-19 -18.646 -18.646 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.235 -68.234 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.236 -71.235 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 + [13C]H4(g) -18.20 -21.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.44 -139.30 -2.86 [14C]H4 + [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -16.36 -18.65 -2.29 [18O]2 + [18O]2(g) -68.94 -71.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23411,14 +23477,14 @@ O(0) 1.139e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.42 -124.28 -2.86 CH4 + CH4(g) -16.24 -19.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -10.12 -13.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.25 -2.89 O2 - O[18O](g) -13.05 -15.95 -2.89 O[18O] + O2(g) -62.94 -65.84 -2.89 O2 + O[18O](g) -65.64 -68.54 -2.89 O[18O] ------------------ @@ -23501,7 +23567,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9858 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9858 permil R(13C) CO2(aq) 1.10846e-02 -8.5507 permil R(14C) CO2(aq) 8.81969e-16 0.075005 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil @@ -23511,6 +23576,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11650e-02 -1.3604 permil R(14C) CO3-2 8.94808e-16 0.076096 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5507 permil + R(14C) CH4(aq) 8.81969e-16 0.075005 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0556 permil R(14C) Calcite 9.00941e-16 0.076618 pmc @@ -23523,14 +23590,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2278e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7483e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7855e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23548,16 +23616,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.207 Adjusted to redox equilibrium + pe = -1.998 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.899e-14 + Electrical balance (eq) = 2.479e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23569,8 +23637,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.169 -124.168 0.001 (0) +C(-4) 2.989e-19 + CH4 2.989e-19 2.994e-19 -18.524 -18.524 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23599,13 +23667,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.761e-40 - H2 2.881e-40 2.885e-40 -39.540 -39.540 0.001 (0) -O(0) 9.997e-14 - O2 4.978e-14 4.987e-14 -13.303 -13.302 0.001 (0) - O[18O] 1.987e-16 1.990e-16 -15.702 -15.701 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.124 -126.123 0.001 (0) +H(0) 1.485e-13 + H2 7.423e-14 7.435e-14 -13.129 -13.129 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.125 -66.124 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.524 -68.523 0.001 (0) +[13C](-4) 3.313e-21 + [13C]H4 3.313e-21 3.319e-21 -20.480 -20.479 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23624,8 +23692,8 @@ O(0) 9.997e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.223 -139.223 0.001 (0) +[14C](-4) 2.636e-34 + [14C]H4 2.636e-34 2.641e-34 -33.579 -33.578 0.001 (0) [14C](4) 5.225e-18 H[14C]O3- 4.220e-18 3.861e-18 -17.375 -17.413 -0.039 (0) [14C]O2 8.785e-19 8.800e-19 -18.056 -18.056 0.001 (0) @@ -23653,23 +23721,23 @@ O(0) 9.997e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.991e-16 - O[18O] 1.987e-16 1.990e-16 -15.702 -15.701 0.001 (0) - [18O]2 1.982e-19 1.985e-19 -18.703 -18.702 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.524 -68.523 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.525 -71.524 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 + [13C]H4(g) -17.62 -20.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 + [14C]H4(g) -30.72 -33.58 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -69.23 -71.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23683,14 +23751,14 @@ O(0) 9.997e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 + CH4(g) -15.66 -18.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -9.98 -13.13 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -63.23 -66.12 -2.89 O2 + O[18O](g) -65.93 -68.82 -2.89 O[18O] ------------------ @@ -23773,7 +23841,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9857 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9857 permil R(13C) CO2(aq) 1.10846e-02 -8.5495 permil R(14C) CO2(aq) 8.12491e-16 0.069096 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -23783,6 +23850,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11650e-02 -1.3592 permil R(14C) CO3-2 8.24319e-16 0.070102 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5495 permil + R(14C) CH4(aq) 8.12491e-16 0.069096 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0568 permil R(14C) Calcite 8.29968e-16 0.070582 pmc @@ -23795,14 +23864,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2793e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8752e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8461e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23820,16 +23890,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.233 Adjusted to redox equilibrium + pe = -1.933 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.900e-14 + Electrical balance (eq) = 2.481e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23841,8 +23911,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.372 -124.371 0.001 (0) +C(-4) 8.971e-20 + CH4 8.971e-20 8.985e-20 -19.047 -19.046 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -23871,13 +23941,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.126e-40 - H2 2.563e-40 2.567e-40 -39.591 -39.591 0.001 (0) -O(0) 1.263e-13 - O2 6.290e-14 6.300e-14 -13.201 -13.201 0.001 (0) - O[18O] 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.327 -126.326 0.001 (0) +H(0) 1.099e-13 + H2 5.494e-14 5.503e-14 -13.260 -13.259 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.864 -65.863 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.263 -68.262 0.001 (0) +[13C](-4) 9.944e-22 + [13C]H4 9.944e-22 9.960e-22 -21.002 -21.002 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23896,8 +23966,8 @@ O(0) 1.263e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.462 -139.461 0.001 (0) +[14C](-4) 7.289e-35 + [14C]H4 7.289e-35 7.301e-35 -34.137 -34.137 0.001 (0) [14C](4) 4.813e-18 H[14C]O3- 3.888e-18 3.557e-18 -17.410 -17.449 -0.039 (0) [14C]O2 8.093e-19 8.107e-19 -18.092 -18.091 0.001 (0) @@ -23925,23 +23995,23 @@ O(0) 1.263e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.515e-16 - O[18O] 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) - [18O]2 2.504e-19 2.508e-19 -18.601 -18.601 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.263 -68.262 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.264 -71.263 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 + [13C]H4(g) -18.14 -21.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.60 -139.46 -2.86 [14C]H4 + [14C]H4(g) -31.28 -34.14 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -68.97 -71.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23955,14 +24025,14 @@ O(0) 1.263e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.51 -124.37 -2.86 CH4 + CH4(g) -16.19 -19.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -10.11 -13.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] + O2(g) -62.97 -65.86 -2.89 O2 + O[18O](g) -65.67 -68.56 -2.89 O[18O] ------------------ @@ -24045,7 +24115,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9855 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9855 permil R(13C) CO2(aq) 1.10846e-02 -8.5483 permil R(14C) CO2(aq) 7.48486e-16 0.063653 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24055,6 +24124,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9855 permil R(13C) CO3-2 1.11650e-02 -1.358 permil R(14C) CO3-2 7.59382e-16 0.064579 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5483 permil + R(14C) CH4(aq) 7.48486e-16 0.063653 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.058 permil R(14C) Calcite 7.64586e-16 0.065022 pmc @@ -24067,14 +24138,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2725e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6722e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7122e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.881e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8208e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24092,16 +24164,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.261 Adjusted to redox equilibrium + pe = -1.686 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.902e-14 + Electrical balance (eq) = 2.483e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24113,8 +24185,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.596 -124.595 0.001 (0) +C(-4) 9.475e-22 + CH4 9.475e-22 9.491e-22 -21.023 -21.023 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24143,13 +24215,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.505e-40 - H2 2.252e-40 2.256e-40 -39.647 -39.647 0.001 (0) -O(0) 1.635e-13 - O2 8.143e-14 8.156e-14 -13.089 -13.089 0.001 (0) - O[18O] 3.249e-16 3.255e-16 -15.488 -15.487 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.551 -126.551 0.001 (0) +H(0) 3.523e-14 + H2 1.761e-14 1.764e-14 -13.754 -13.753 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.876 -64.875 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.275 -67.274 0.001 (0) +[13C](-4) 1.050e-23 + [13C]H4 1.050e-23 1.052e-23 -22.979 -22.978 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24168,8 +24240,8 @@ O(0) 1.635e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.722 -139.721 0.001 (0) +[14C](-4) 7.092e-37 + [14C]H4 7.092e-37 7.104e-37 -36.149 -36.149 0.001 (0) [14C](4) 4.434e-18 H[14C]O3- 3.581e-18 3.277e-18 -17.446 -17.485 -0.039 (0) [14C]O2 7.456e-19 7.468e-19 -18.128 -18.127 0.001 (0) @@ -24197,23 +24269,23 @@ O(0) 1.635e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.256e-16 - O[18O] 3.249e-16 3.255e-16 -15.488 -15.487 0.001 (0) - [18O]2 3.242e-19 3.247e-19 -18.489 -18.489 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.275 -67.274 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.276 -70.275 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.69 -126.55 -2.86 [13C]H4 + [13C]H4(g) -20.12 -22.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -136.86 -139.72 -2.86 [14C]H4 + [14C]H4(g) -33.29 -36.15 -2.86 [14C]H4 [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + [18O]2(g) -67.98 -70.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24227,14 +24299,14 @@ O(0) 1.635e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.74 -124.60 -2.86 CH4 + CH4(g) -18.16 -21.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.20 -13.09 -2.89 O2 - O[18O](g) -12.90 -15.79 -2.89 O[18O] + O2(g) -61.98 -64.87 -2.89 O2 + O[18O](g) -64.68 -67.57 -2.89 O[18O] ------------------ @@ -24317,7 +24389,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10846e-02 -8.5472 permil R(14C) CO2(aq) 6.89523e-16 0.058638 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24327,6 +24398,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11650e-02 -1.3569 permil R(14C) CO3-2 6.99560e-16 0.059492 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5472 permil + R(14C) CH4(aq) 6.89523e-16 0.058638 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0591 permil R(14C) Calcite 7.04354e-16 0.0599 pmc @@ -24339,14 +24412,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7467e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7191e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24364,16 +24438,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.232 Adjusted to redox equilibrium + pe = -1.985 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.902e-14 + Electrical balance (eq) = 2.485e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24385,8 +24459,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.365 -124.364 0.001 (0) +C(-4) 2.360e-19 + CH4 2.360e-19 2.364e-19 -18.627 -18.626 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24415,13 +24489,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.146e-40 - H2 2.573e-40 2.577e-40 -39.590 -39.589 0.001 (0) -O(0) 1.253e-13 - O2 6.241e-14 6.251e-14 -13.205 -13.204 0.001 (0) - O[18O] 2.490e-16 2.495e-16 -15.604 -15.603 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.320 -126.320 0.001 (0) +H(0) 1.400e-13 + H2 6.998e-14 7.009e-14 -13.155 -13.154 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.074 -66.073 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.473 -68.472 0.001 (0) +[13C](-4) 2.616e-21 + [13C]H4 2.616e-21 2.621e-21 -20.582 -20.582 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24440,8 +24514,8 @@ O(0) 1.253e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.527 -139.526 0.001 (0) +[14C](-4) 1.628e-34 + [14C]H4 1.628e-34 1.630e-34 -33.788 -33.788 0.001 (0) [14C](4) 4.085e-18 H[14C]O3- 3.299e-18 3.019e-18 -17.482 -17.520 -0.039 (0) [14C]O2 6.868e-19 6.880e-19 -18.163 -18.162 0.001 (0) @@ -24469,23 +24543,23 @@ O(0) 1.253e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.495e-16 - O[18O] 2.490e-16 2.495e-16 -15.604 -15.603 0.001 (0) - [18O]2 2.484e-19 2.489e-19 -18.605 -18.604 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.473 -68.472 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.474 -71.473 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -17.72 -20.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 + [14C]H4(g) -30.93 -33.79 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -69.18 -71.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24499,14 +24573,14 @@ O(0) 1.253e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -15.77 -18.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] + O2(g) -63.18 -66.07 -2.89 O2 + O[18O](g) -65.88 -68.77 -2.89 O[18O] ------------------ @@ -24589,7 +24663,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9853 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9853 permil R(13C) CO2(aq) 1.10847e-02 -8.5462 permil R(14C) CO2(aq) 6.35205e-16 0.054019 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24599,6 +24672,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11650e-02 -1.3559 permil R(14C) CO3-2 6.44452e-16 0.054806 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5462 permil + R(14C) CH4(aq) 6.35205e-16 0.054019 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0601 permil R(14C) Calcite 6.48868e-16 0.055181 pmc @@ -24611,14 +24686,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6818e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7143e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24636,16 +24712,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = -2.090 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.903e-14 + Electrical balance (eq) = 2.486e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24657,8 +24733,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.255 -124.254 0.001 (0) +C(-4) 1.610e-18 + CH4 1.610e-18 1.613e-18 -17.793 -17.792 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24687,13 +24763,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.482e-40 - H2 2.741e-40 2.746e-40 -39.562 -39.561 0.001 (0) -O(0) 1.104e-13 - O2 5.499e-14 5.508e-14 -13.260 -13.259 0.001 (0) - O[18O] 2.194e-16 2.198e-16 -15.659 -15.658 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.210 -126.210 0.001 (0) +H(0) 2.262e-13 + H2 1.131e-13 1.133e-13 -12.947 -12.946 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.491 -66.490 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) +[13C](-4) 1.785e-20 + [13C]H4 1.785e-20 1.788e-20 -19.748 -19.748 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24712,8 +24788,8 @@ O(0) 1.104e-13 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.452 -139.452 0.001 (0) +[14C](-4) 1.023e-33 + [14C]H4 1.023e-33 1.024e-33 -32.990 -32.990 0.001 (0) [14C](4) 3.763e-18 H[14C]O3- 3.039e-18 2.781e-18 -17.517 -17.556 -0.039 (0) [14C]O2 6.327e-19 6.338e-19 -18.199 -18.198 0.001 (0) @@ -24741,23 +24817,23 @@ O(0) 1.104e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.199e-16 - O[18O] 2.194e-16 2.198e-16 -15.659 -15.658 0.001 (0) - [18O]2 2.189e-19 2.193e-19 -18.660 -18.659 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.891 -71.890 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -136.59 -139.45 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -69.60 -71.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24771,14 +24847,14 @@ O(0) 1.104e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.39 -124.25 -2.86 CH4 + CH4(g) -14.93 -17.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -9.80 -12.95 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -63.60 -66.49 -2.89 O2 + O[18O](g) -66.30 -69.19 -2.89 O[18O] ------------------ @@ -24861,7 +24937,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9851 permil R(13C) CO2(aq) 1.10847e-02 -8.5453 permil R(14C) CO2(aq) 5.85166e-16 0.049764 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -24871,6 +24946,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11651e-02 -1.355 permil R(14C) CO3-2 5.93684e-16 0.050488 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5453 permil + R(14C) CH4(aq) 5.85166e-16 0.049764 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.061 permil R(14C) Calcite 5.97752e-16 0.050834 pmc @@ -24883,14 +24960,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7487e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.783e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24908,16 +24986,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.187 Adjusted to redox equilibrium + pe = -2.128 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.904e-14 + Electrical balance (eq) = 2.486e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24929,8 +25007,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.004 -124.004 0.001 (0) +C(-4) 3.245e-18 + CH4 3.245e-18 3.250e-18 -17.489 -17.488 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -24959,13 +25037,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.334e-40 - H2 3.167e-40 3.172e-40 -39.499 -39.499 0.001 (0) -O(0) 8.272e-14 - O2 4.120e-14 4.127e-14 -13.385 -13.384 0.001 (0) - O[18O] 1.644e-16 1.647e-16 -15.784 -15.783 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.960 -125.959 0.001 (0) +H(0) 2.695e-13 + H2 1.347e-13 1.350e-13 -12.870 -12.870 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.643 -66.642 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.042 -69.041 0.001 (0) +[13C](-4) 3.597e-20 + [13C]H4 3.597e-20 3.603e-20 -19.444 -19.443 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24984,8 +25062,8 @@ O(0) 8.272e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.237 -139.236 0.001 (0) +[14C](-4) 1.899e-33 + [14C]H4 1.899e-33 1.902e-33 -32.722 -32.721 0.001 (0) [14C](4) 3.467e-18 H[14C]O3- 2.800e-18 2.562e-18 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-19 5.838e-19 -18.234 -18.234 0.001 (0) @@ -25013,23 +25091,23 @@ O(0) 8.272e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.647e-16 - O[18O] 1.644e-16 1.647e-16 -15.784 -15.783 0.001 (0) - [18O]2 1.640e-19 1.643e-19 -18.785 -18.784 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.042 -69.041 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.043 -72.042 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 + [13C]H4(g) -16.58 -19.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 + [14C]H4(g) -29.86 -32.72 -2.86 [14C]H4 [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.78 -2.29 [18O]2 + [18O]2(g) -69.75 -72.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25043,14 +25121,14 @@ O(0) 8.272e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.14 -124.00 -2.86 CH4 + CH4(g) -14.63 -17.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -9.72 -12.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] + O2(g) -63.75 -66.64 -2.89 O2 + O[18O](g) -66.45 -69.34 -2.89 O[18O] ------------------ @@ -25133,7 +25211,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.985 permil R(13C) CO2(aq) 1.10847e-02 -8.5445 permil R(14C) CO2(aq) 5.39068e-16 0.045844 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -25143,6 +25220,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.985 permil R(13C) CO3-2 1.11651e-02 -1.3541 permil R(14C) CO3-2 5.46916e-16 0.046511 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5445 permil + R(14C) CH4(aq) 5.39068e-16 0.045844 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0619 permil R(14C) Calcite 5.50664e-16 0.04683 pmc @@ -25155,14 +25234,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8325e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6991e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25180,16 +25260,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.129 Adjusted to redox equilibrium + pe = -2.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.905e-14 + Electrical balance (eq) = 2.486e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25201,8 +25281,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.540 -123.540 0.001 (0) +C(-4) 9.430e-18 + CH4 9.430e-18 9.445e-18 -17.026 -17.025 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25231,13 +25311,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.273e-40 - H2 4.136e-40 4.143e-40 -39.383 -39.383 0.001 (0) -O(0) 4.849e-14 - O2 2.415e-14 2.419e-14 -13.617 -13.616 0.001 (0) - O[18O] 9.636e-17 9.651e-17 -16.016 -16.015 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.496 -125.495 0.001 (0) +H(0) 3.518e-13 + H2 1.759e-13 1.762e-13 -12.755 -12.754 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.875 -66.874 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.274 -69.273 0.001 (0) +[13C](-4) 1.045e-19 + [13C]H4 1.045e-19 1.047e-19 -18.981 -18.980 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25256,8 +25336,8 @@ O(0) 4.849e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.809 -138.808 0.001 (0) +[14C](-4) 5.083e-33 + [14C]H4 5.083e-33 5.092e-33 -32.294 -32.293 0.001 (0) [14C](4) 3.193e-18 H[14C]O3- 2.579e-18 2.360e-18 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) @@ -25285,23 +25365,23 @@ O(0) 4.849e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.655e-17 - O[18O] 9.636e-17 9.651e-17 -16.016 -16.015 0.001 (0) - [18O]2 9.612e-20 9.628e-20 -19.017 -19.016 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.274 -69.273 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.275 -72.274 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 + [13C]H4(g) -16.12 -18.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -135.95 -138.81 -2.86 [14C]H4 + [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25315,14 +25395,14 @@ O(0) 4.849e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.68 -123.54 -2.86 CH4 + CH4(g) -14.16 -17.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.62 -2.89 O2 - O[18O](g) -13.42 -16.32 -2.89 O[18O] + O2(g) -63.98 -66.87 -2.89 O2 + O[18O](g) -66.68 -69.57 -2.89 O[18O] ------------------ @@ -25405,7 +25485,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9848 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9848 permil R(13C) CO2(aq) 1.10847e-02 -8.5437 permil R(14C) CO2(aq) 4.96602e-16 0.042232 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -25415,6 +25494,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9848 permil R(13C) CO3-2 1.11651e-02 -1.3533 permil R(14C) CO3-2 5.03832e-16 0.042847 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5437 permil + R(14C) CH4(aq) 4.96602e-16 0.042232 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0627 permil R(14C) Calcite 5.07284e-16 0.043141 pmc @@ -25427,14 +25508,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7317e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8724e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25452,16 +25534,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.082 Adjusted to redox equilibrium + pe = -2.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.904e-14 + Electrical balance (eq) = 2.487e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25473,8 +25555,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.167 -123.166 0.001 (0) +C(-4) 2.188e-17 + CH4 2.188e-17 2.192e-17 -16.660 -16.659 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25503,13 +25585,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.026e-39 - H2 5.128e-40 5.136e-40 -39.290 -39.289 0.001 (0) -O(0) 3.155e-14 - O2 1.571e-14 1.574e-14 -13.804 -13.803 0.001 (0) - O[18O] 6.269e-17 6.280e-17 -16.203 -16.202 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.122 -125.122 0.001 (0) +H(0) 4.343e-13 + H2 2.171e-13 2.175e-13 -12.663 -12.663 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.057 -67.057 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.456 -69.456 0.001 (0) +[13C](-4) 2.426e-19 + [13C]H4 2.426e-19 2.430e-19 -18.615 -18.614 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25528,8 +25610,8 @@ O(0) 3.155e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.471 -138.470 0.001 (0) +[14C](-4) 1.087e-32 + [14C]H4 1.087e-32 1.089e-32 -31.964 -31.963 0.001 (0) [14C](4) 2.942e-18 H[14C]O3- 2.376e-18 2.174e-18 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) @@ -25557,23 +25639,23 @@ O(0) 3.155e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.282e-17 - O[18O] 6.269e-17 6.280e-17 -16.203 -16.202 0.001 (0) - [18O]2 6.254e-20 6.265e-20 -19.204 -19.203 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.456 -69.456 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.457 -72.457 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.26 -125.12 -2.86 [13C]H4 + [13C]H4(g) -15.75 -18.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -135.61 -138.47 -2.86 [14C]H4 + [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -16.91 -19.20 -2.29 [18O]2 + [18O]2(g) -70.17 -72.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25587,14 +25669,14 @@ O(0) 3.155e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.31 -123.17 -2.86 CH4 + CH4(g) -13.80 -16.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -9.51 -12.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.91 -13.80 -2.89 O2 - O[18O](g) -13.61 -16.50 -2.89 O[18O] + O2(g) -64.16 -67.06 -2.89 O2 + O[18O](g) -66.86 -69.76 -2.89 O[18O] ------------------ @@ -25677,7 +25759,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99520e-03 -4.9847 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9847 permil R(13C) CO2(aq) 1.10847e-02 -8.543 permil R(14C) CO2(aq) 4.57482e-16 0.038905 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -25687,6 +25768,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11651e-02 -1.3526 permil R(14C) CO3-2 4.64142e-16 0.039472 pmc + R(13C) CH4(aq) 1.10847e-02 -8.543 permil + R(14C) CH4(aq) 4.57482e-16 0.038905 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0634 permil R(14C) Calcite 4.67322e-16 0.039742 pmc @@ -25699,14 +25782,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6124e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.881e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.4425e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25724,16 +25808,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 10.968 Adjusted to redox equilibrium + pe = -2.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.906e-14 + Electrical balance (eq) = 2.485e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25745,8 +25829,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.254 -122.254 0.001 (0) +C(-4) 2.443e-17 + CH4 2.443e-17 2.447e-17 -16.612 -16.611 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -25775,13 +25859,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.734e-39 - H2 8.672e-40 8.686e-40 -39.062 -39.061 0.001 (0) -O(0) 1.103e-14 - O2 5.494e-15 5.503e-15 -14.260 -14.259 0.001 (0) - O[18O] 2.192e-17 2.196e-17 -16.659 -16.658 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.210 -124.209 0.001 (0) +H(0) 4.464e-13 + H2 2.232e-13 2.236e-13 -12.651 -12.651 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.081 -67.081 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.480 -69.480 0.001 (0) +[13C](-4) 2.708e-19 + [13C]H4 2.708e-19 2.712e-19 -18.567 -18.567 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25800,8 +25884,8 @@ O(0) 1.103e-14 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.594 -137.593 0.001 (0) +[14C](-4) 1.118e-32 + [14C]H4 1.118e-32 1.119e-32 -31.952 -31.951 0.001 (0) [14C](4) 2.710e-18 H[14C]O3- 2.189e-18 2.003e-18 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-19 4.564e-19 -18.341 -18.341 0.001 (0) @@ -25829,23 +25913,23 @@ O(0) 1.103e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.197e-17 - O[18O] 2.192e-17 2.196e-17 -16.659 -16.658 0.001 (0) - [18O]2 2.187e-20 2.190e-20 -19.660 -19.659 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.480 -69.480 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.481 -72.481 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 + [13C]H4(g) -15.71 -18.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -134.73 -137.59 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -17.37 -19.66 -2.29 [18O]2 + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25859,14 +25943,14 @@ O(0) 1.103e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.39 -122.25 -2.86 CH4 + CH4(g) -13.75 -16.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.91 -39.06 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.37 -14.26 -2.89 O2 - O[18O](g) -14.07 -16.96 -2.89 O[18O] + O2(g) -64.19 -67.08 -2.89 O2 + O[18O](g) -66.89 -69.78 -2.89 O[18O] ------------------ @@ -25973,14 +26057,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7328e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8098e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25998,16 +26082,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.760 Adjusted to redox equilibrium + pe = -2.269 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.909e-14 + Electrical balance (eq) = 2.486e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26019,8 +26103,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.714e-21 - CH4 3.714e-21 3.720e-21 -20.430 -20.429 0.001 (0) +C(-4) 4.411e-17 + CH4 4.411e-17 4.419e-17 -16.355 -16.355 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26049,13 +26133,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.957e-14 - H2 2.478e-14 2.482e-14 -13.606 -13.605 0.001 (0) +H(0) 5.175e-13 + H2 2.587e-13 2.592e-13 -12.587 -12.586 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.172 -65.171 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.571 -67.570 0.001 (0) -[13C](-4) 4.116e-23 - [13C]H4 4.116e-23 4.123e-23 -22.385 -22.385 0.001 (0) + O2 0.000e+00 0.000e+00 -67.210 -67.209 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.609 -69.608 0.001 (0) +[13C](-4) 4.890e-19 + [13C]H4 4.890e-19 4.898e-19 -18.311 -18.310 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26074,8 +26158,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 1.565e-36 - [14C]H4 1.565e-36 1.568e-36 -35.805 -35.805 0.001 (0) +[14C](-4) 1.859e-32 + [14C]H4 1.859e-32 1.862e-32 -31.731 -31.730 0.001 (0) [14C](4) 2.497e-18 H[14C]O3- 2.017e-18 1.845e-18 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) @@ -26104,22 +26188,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.571 -67.570 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.572 -70.572 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.609 -69.608 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.610 -72.609 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.52 -22.38 -2.86 [13C]H4 + [13C]H4(g) -15.45 -18.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -32.94 -35.80 -2.86 [14C]H4 + [14C]H4(g) -28.87 -31.73 -2.86 [14C]H4 [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -68.28 -70.57 -2.29 [18O]2 + [18O]2(g) -70.32 -72.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26133,14 +26217,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.57 -20.43 -2.86 CH4 + CH4(g) -13.49 -16.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.46 -13.61 -3.15 H2 + H2(g) -9.44 -12.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.28 -65.17 -2.89 O2 - O[18O](g) -64.98 -67.87 -2.89 O[18O] + O2(g) -64.32 -67.21 -2.89 O2 + O[18O](g) -67.02 -69.91 -2.89 O[18O] ------------------ @@ -26247,14 +26331,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6998e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26272,16 +26356,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.934 Adjusted to redox equilibrium + pe = -2.293 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.908e-14 + Electrical balance (eq) = 2.487e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26293,8 +26377,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.073e-20 - CH4 9.073e-20 9.088e-20 -19.042 -19.042 0.001 (0) +C(-4) 6.848e-17 + CH4 6.848e-17 6.859e-17 -16.164 -16.164 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26323,13 +26407,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.102e-13 - H2 5.510e-14 5.519e-14 -13.259 -13.258 0.001 (0) +H(0) 5.776e-13 + H2 2.888e-13 2.893e-13 -12.539 -12.539 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.866 -65.865 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.265 -68.264 0.001 (0) -[13C](-4) 1.006e-21 - [13C]H4 1.006e-21 1.007e-21 -20.998 -20.997 0.001 (0) + O2 0.000e+00 0.000e+00 -67.305 -67.304 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.704 -69.703 0.001 (0) +[13C](-4) 7.591e-19 + [13C]H4 7.591e-19 7.603e-19 -18.120 -18.119 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26348,8 +26432,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 3.523e-35 - [14C]H4 3.523e-35 3.528e-35 -34.453 -34.452 0.001 (0) +[14C](-4) 2.659e-32 + [14C]H4 2.659e-32 2.663e-32 -31.575 -31.575 0.001 (0) [14C](4) 2.300e-18 H[14C]O3- 1.858e-18 1.700e-18 -17.731 -17.770 -0.039 (0) [14C]O2 3.867e-19 3.874e-19 -18.413 -18.412 0.001 (0) @@ -26378,22 +26462,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.265 -68.264 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.266 -71.265 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.704 -69.703 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.705 -72.704 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.14 -21.00 -2.86 [13C]H4 + [13C]H4(g) -15.26 -18.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -31.59 -34.45 -2.86 [14C]H4 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -68.98 -71.27 -2.29 [18O]2 + [18O]2(g) -70.41 -72.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26407,14 +26491,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.18 -19.04 -2.86 CH4 + CH4(g) -13.30 -16.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.11 -13.26 -3.15 H2 + H2(g) -9.39 -12.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.97 -65.87 -2.89 O2 - O[18O](g) -65.67 -68.57 -2.89 O[18O] + O2(g) -64.41 -67.30 -2.89 O2 + O[18O](g) -67.11 -70.00 -2.89 O[18O] ------------------ @@ -26521,14 +26605,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5479e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.693e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26546,16 +26630,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.947 Adjusted to redox equilibrium + pe = -2.296 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.907e-14 + Electrical balance (eq) = 2.487e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26567,8 +26651,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.169e-19 - CH4 1.169e-19 1.171e-19 -18.932 -18.932 0.001 (0) +C(-4) 7.178e-17 + CH4 7.178e-17 7.190e-17 -16.144 -16.143 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26597,13 +26681,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.174e-13 - H2 5.870e-14 5.879e-14 -13.231 -13.231 0.001 (0) +H(0) 5.844e-13 + H2 2.922e-13 2.927e-13 -12.534 -12.534 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.921 -65.920 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001 (0) -[13C](-4) 1.295e-21 - [13C]H4 1.295e-21 1.298e-21 -20.888 -20.887 0.001 (0) + O2 0.000e+00 0.000e+00 -67.315 -67.315 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.714 -69.714 0.001 (0) +[13C](-4) 7.957e-19 + [13C]H4 7.957e-19 7.970e-19 -18.099 -18.099 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26622,8 +26706,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 4.180e-35 - [14C]H4 4.180e-35 4.187e-35 -34.379 -34.378 0.001 (0) +[14C](-4) 2.567e-32 + [14C]H4 2.567e-32 2.572e-32 -31.591 -31.590 0.001 (0) [14C](4) 2.119e-18 H[14C]O3- 1.711e-18 1.566e-18 -17.767 -17.805 -0.039 (0) [14C]O2 3.563e-19 3.569e-19 -18.448 -18.448 0.001 (0) @@ -26652,22 +26736,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.321 -71.320 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.714 -69.714 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.715 -72.715 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.03 -20.89 -2.86 [13C]H4 + [13C]H4(g) -15.24 -18.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -31.52 -34.38 -2.86 [14C]H4 + [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -69.03 -71.32 -2.29 [18O]2 + [18O]2(g) -70.42 -72.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26681,14 +26765,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.07 -18.93 -2.86 CH4 + CH4(g) -13.28 -16.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.08 -13.23 -3.15 H2 + H2(g) -9.38 -12.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.03 -65.92 -2.89 O2 - O[18O](g) -65.73 -68.62 -2.89 O[18O] + O2(g) -64.42 -67.31 -2.89 O2 + O[18O](g) -67.12 -70.01 -2.89 O[18O] ------------------ @@ -26795,14 +26879,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7756e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7183e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26820,16 +26904,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.992 Adjusted to redox equilibrium + pe = -2.305 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.907e-14 + Electrical balance (eq) = 2.485e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Iterations = 18 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26841,8 +26925,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.649e-19 - CH4 2.649e-19 2.653e-19 -18.577 -18.576 0.001 (0) +C(-4) 8.557e-17 + CH4 8.557e-17 8.571e-17 -16.068 -16.067 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -26871,13 +26955,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.440e-13 - H2 7.202e-14 7.214e-14 -13.143 -13.142 0.001 (0) +H(0) 6.107e-13 + H2 3.053e-13 3.058e-13 -12.515 -12.515 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.099 -66.098 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.498 -68.497 0.001 (0) -[13C](-4) 2.936e-21 - [13C]H4 2.936e-21 2.941e-21 -20.532 -20.532 0.001 (0) + O2 0.000e+00 0.000e+00 -67.353 -67.353 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.752 -69.752 0.001 (0) +[13C](-4) 9.485e-19 + [13C]H4 9.485e-19 9.501e-19 -18.023 -18.022 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26896,8 +26980,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 8.727e-35 - [14C]H4 8.727e-35 8.742e-35 -34.059 -34.058 0.001 (0) +[14C](-4) 2.819e-32 + [14C]H4 2.819e-32 2.824e-32 -31.550 -31.549 0.001 (0) [14C](4) 1.952e-18 H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-19 3.287e-19 -18.484 -18.483 0.001 (0) @@ -26926,22 +27010,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.498 -68.497 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.499 -71.498 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.752 -69.752 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.753 -72.753 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 + [13C]H4(g) -15.16 -18.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -31.20 -34.06 -2.86 [14C]H4 + [14C]H4(g) -28.69 -31.55 -2.86 [14C]H4 [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 + [18O]2(g) -70.46 -72.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26955,14 +27039,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.72 -18.58 -2.86 CH4 + CH4(g) -13.21 -16.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] + O2(g) -64.46 -67.35 -2.89 O2 + O[18O](g) -67.16 -70.05 -2.89 O[18O] ------------------ @@ -27069,14 +27153,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5574e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6424e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27094,16 +27178,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.052 Adjusted to redox equilibrium + pe = -2.316 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.906e-14 + Electrical balance (eq) = 2.489e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27115,8 +27199,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.063e-19 - CH4 8.063e-19 8.076e-19 -18.094 -18.093 0.001 (0) +C(-4) 1.049e-16 + CH4 1.049e-16 1.050e-16 -15.979 -15.979 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -27145,13 +27229,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.903e-13 - H2 9.513e-14 9.529e-14 -13.022 -13.021 0.001 (0) +H(0) 6.425e-13 + H2 3.213e-13 3.218e-13 -12.493 -12.492 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.341 -66.340 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.740 -68.739 0.001 (0) -[13C](-4) 8.938e-21 - [13C]H4 8.938e-21 8.952e-21 -20.049 -20.048 0.001 (0) + O2 0.000e+00 0.000e+00 -67.398 -67.397 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.797 -69.796 0.001 (0) +[13C](-4) 1.162e-18 + [13C]H4 1.162e-18 1.164e-18 -17.935 -17.934 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -27170,8 +27254,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 2.447e-34 - [14C]H4 2.447e-34 2.451e-34 -33.611 -33.611 0.001 (0) +[14C](-4) 3.183e-32 + [14C]H4 3.183e-32 3.188e-32 -31.497 -31.496 0.001 (0) [14C](4) 1.798e-18 H[14C]O3- 1.452e-18 1.329e-18 -17.838 -17.877 -0.039 (0) [14C]O2 3.023e-19 3.028e-19 -18.519 -18.519 0.001 (0) @@ -27200,22 +27284,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.740 -68.739 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.741 -71.740 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.797 -69.796 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.798 -72.797 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.19 -20.05 -2.86 [13C]H4 + [13C]H4(g) -15.07 -17.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -30.75 -33.61 -2.86 [14C]H4 + [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -69.45 -71.74 -2.29 [18O]2 + [18O]2(g) -70.51 -72.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27229,14 +27313,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.23 -18.09 -2.86 CH4 + CH4(g) -13.12 -15.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.87 -13.02 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.45 -66.34 -2.89 O2 - O[18O](g) -66.15 -69.04 -2.89 O[18O] + O2(g) -64.50 -67.40 -2.89 O2 + O[18O](g) -67.20 -70.10 -2.89 O[18O] ------------------ @@ -27343,14 +27427,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6382e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5813e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5099e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27368,16 +27452,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -2.129 Adjusted to redox equilibrium + pe = -2.339 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.839e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.907e-14 + Electrical balance (eq) = 2.487e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27389,8 +27473,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.343e-18 - CH4 3.343e-18 3.348e-18 -17.476 -17.475 0.001 (0) +C(-4) 1.590e-16 + CH4 1.590e-16 1.593e-16 -15.798 -15.798 0.001 (0) C(4) 5.839e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001 (0) @@ -27419,13 +27503,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.715e-13 - H2 1.357e-13 1.360e-13 -12.867 -12.867 0.001 (0) +H(0) 7.130e-13 + H2 3.565e-13 3.571e-13 -12.448 -12.447 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.649 -66.649 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.048 -69.048 0.001 (0) -[13C](-4) 3.705e-20 - [13C]H4 3.705e-20 3.711e-20 -19.431 -19.430 0.001 (0) + O2 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.887 -69.886 0.001 (0) +[13C](-4) 1.763e-18 + [13C]H4 1.763e-18 1.766e-18 -17.754 -17.753 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -27444,8 +27528,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154 (0) -[14C](-4) 9.346e-34 - [14C]H4 9.346e-34 9.362e-34 -33.029 -33.029 0.001 (0) +[14C](-4) 4.447e-32 + [14C]H4 4.447e-32 4.454e-32 -31.352 -31.351 0.001 (0) [14C](4) 1.656e-18 H[14C]O3- 1.338e-18 1.224e-18 -17.874 -17.912 -0.039 (0) [14C]O2 2.785e-19 2.790e-19 -18.555 -18.554 0.001 (0) @@ -27474,22 +27558,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.048 -69.048 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.049 -72.049 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.887 -69.886 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.888 -72.887 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.57 -19.43 -2.86 [13C]H4 + [13C]H4(g) -14.89 -17.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 + [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -69.76 -72.05 -2.29 [18O]2 + [18O]2(g) -70.60 -72.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27503,14 +27587,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.62 -17.48 -2.86 CH4 + CH4(g) -12.94 -15.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.72 -12.87 -3.15 H2 + H2(g) -9.30 -12.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.76 -66.65 -2.89 O2 - O[18O](g) -66.46 -69.35 -2.89 O[18O] + O2(g) -64.59 -67.49 -2.89 O2 + O[18O](g) -67.29 -70.19 -2.89 O[18O] ------------------ @@ -28764,8 +28848,8 @@ Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -28790,9 +28874,9 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.868e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -28804,8 +28888,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.345e-20 - CH4 1.345e-20 1.347e-20 -19.871 -19.871 0.001 (0) +C(-4) 1.354e-20 + CH4 1.354e-20 1.356e-20 -19.868 -19.868 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -28834,13 +28918,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.837e-14 - H2 3.419e-14 3.424e-14 -13.466 -13.465 0.001 (0) +H(0) 6.848e-14 + H2 3.424e-14 3.430e-14 -13.465 -13.465 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.452 -65.451 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001 (0) -[13C](-4) 1.472e-22 - [13C]H4 1.472e-22 1.475e-22 -21.832 -21.831 0.001 (0) + O2 0.000e+00 0.000e+00 -65.453 -65.452 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.852 -67.851 0.001 (0) +[13C](-4) 1.482e-22 + [13C]H4 1.482e-22 1.485e-22 -21.829 -21.828 0.001 (0) [13C](4) 6.440e-05 H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001 (0) @@ -28859,8 +28943,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039 (0) [13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154 (0) -[14C](-4) 9.130e-33 - [14C]H4 9.130e-33 9.145e-33 -32.040 -32.039 0.001 (0) +[14C](-4) 9.190e-33 + [14C]H4 9.190e-33 9.206e-33 -32.037 -32.036 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001 (0) @@ -28889,8 +28973,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.852 -70.851 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.852 -67.851 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.853 -70.852 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -28921,7 +29005,7 @@ O(0) 0.000e+00 CH4(g) -17.01 -19.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.56 -65.45 -2.89 O2 @@ -29018,11 +29102,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6582e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6568e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9651e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29061,8 +29145,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.079e-20 - CH4 1.079e-20 1.081e-20 -19.967 -19.966 0.001 (0) +C(-4) 1.075e-20 + CH4 1.075e-20 1.076e-20 -19.969 -19.968 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29091,13 +29175,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.472e-14 - H2 3.236e-14 3.241e-14 -13.490 -13.489 0.001 (0) +H(0) 6.464e-14 + H2 3.232e-14 3.238e-14 -13.491 -13.490 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.404 -65.403 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.803 -67.802 0.001 (0) -[13C](-4) 1.183e-22 - [13C]H4 1.183e-22 1.185e-22 -21.927 -21.926 0.001 (0) + O2 0.000e+00 0.000e+00 -65.403 -65.402 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001 (0) +[13C](-4) 1.178e-22 + [13C]H4 1.178e-22 1.180e-22 -21.929 -21.928 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -29116,8 +29200,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 6.756e-33 - [14C]H4 6.756e-33 6.768e-33 -32.170 -32.170 0.001 (0) +[14C](-4) 6.726e-33 + [14C]H4 6.726e-33 6.737e-33 -32.172 -32.172 0.001 (0) [14C](4) 3.708e-15 H[14C]O3- 2.995e-15 2.741e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.236e-16 6.246e-16 -15.205 -15.204 0.001 (0) @@ -29146,8 +29230,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.803 -67.802 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.804 -70.803 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.803 -70.802 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -29272,14 +29356,14 @@ Calcite 1.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7528e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6837e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1094e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29318,8 +29402,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.278e-20 - CH4 1.278e-20 1.281e-20 -19.893 -19.893 0.001 (0) +C(-4) 1.279e-20 + CH4 1.279e-20 1.281e-20 -19.893 -19.892 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29348,13 +29432,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.751e-14 - H2 3.376e-14 3.381e-14 -13.472 -13.471 0.001 (0) +H(0) 6.752e-14 + H2 3.376e-14 3.382e-14 -13.472 -13.471 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -65.441 -65.440 0.001 (0) O[18O] 0.000e+00 0.000e+00 -67.840 -67.839 0.001 (0) -[13C](-4) 1.402e-22 - [13C]H4 1.402e-22 1.405e-22 -21.853 -21.852 0.001 (0) +[13C](-4) 1.403e-22 + [13C]H4 1.403e-22 1.405e-22 -21.853 -21.852 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -29373,8 +29457,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154 (0) -[14C](-4) 7.423e-33 - [14C]H4 7.423e-33 7.435e-33 -32.129 -32.129 0.001 (0) +[14C](-4) 7.427e-33 + [14C]H4 7.427e-33 7.439e-33 -32.129 -32.128 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.778e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.784e-16 5.794e-16 -15.238 -15.237 0.001 (0) @@ -29529,14 +29613,14 @@ Calcite 1.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.677e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8123e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29561,7 +29645,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -29575,8 +29659,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.062e-21 - CH4 1.062e-21 1.063e-21 -20.974 -20.973 0.001 (0) +C(-4) 1.067e-21 + CH4 1.067e-21 1.069e-21 -20.972 -20.971 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001 (0) @@ -29605,13 +29689,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.624e-14 - H2 1.812e-14 1.815e-14 -13.742 -13.741 0.001 (0) +H(0) 3.629e-14 + H2 1.814e-14 1.817e-14 -13.741 -13.741 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.900 -64.900 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.299 -67.299 0.001 (0) -[13C](-4) 1.165e-23 - [13C]H4 1.165e-23 1.167e-23 -22.934 -22.933 0.001 (0) + O2 0.000e+00 0.000e+00 -64.901 -64.901 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.300 -67.300 0.001 (0) +[13C](-4) 1.171e-23 + [13C]H4 1.171e-23 1.173e-23 -22.931 -22.931 0.001 (0) [13C](4) 6.456e-05 H[13C]O3- 5.207e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.960 0.001 (0) @@ -29630,8 +29714,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.852e-10 1.298e-10 -9.732 -9.887 -0.154 (0) -[14C](-4) 5.747e-34 - [14C]H4 5.747e-34 5.756e-34 -33.241 -33.240 0.001 (0) +[14C](-4) 5.778e-34 + [14C]H4 5.778e-34 5.787e-34 -33.238 -33.238 0.001 (0) [14C](4) 3.208e-15 H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) [14C]O2 5.393e-16 5.402e-16 -15.268 -15.267 0.001 (0) @@ -29660,8 +29744,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.299 -67.299 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.300 -70.300 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.300 -67.300 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.301 -70.301 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -29789,11 +29873,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6933e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6931e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29811,14 +29895,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.661 Adjusted to redox equilibrium + pe = -1.662 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -29832,8 +29916,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.047e-22 - CH4 6.047e-22 6.057e-22 -21.218 -21.218 0.001 (0) +C(-4) 6.066e-22 + CH4 6.066e-22 6.076e-22 -21.217 -21.216 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -29862,13 +29946,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.148e-14 - H2 1.574e-14 1.577e-14 -13.803 -13.802 0.001 (0) +H(0) 3.151e-14 + H2 1.575e-14 1.578e-14 -13.803 -13.802 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.778 -64.777 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.177 -67.176 0.001 (0) -[13C](-4) 6.641e-24 - [13C]H4 6.641e-24 6.652e-24 -23.178 -23.177 0.001 (0) + O2 0.000e+00 0.000e+00 -64.779 -64.778 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.178 -67.177 0.001 (0) +[13C](-4) 6.662e-24 + [13C]H4 6.662e-24 6.673e-24 -23.176 -23.176 0.001 (0) [13C](4) 6.460e-05 H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) @@ -29887,8 +29971,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 3.067e-34 - [14C]H4 3.067e-34 3.072e-34 -33.513 -33.513 0.001 (0) +[14C](-4) 3.076e-34 + [14C]H4 3.076e-34 3.081e-34 -33.512 -33.511 0.001 (0) [14C](4) 3.005e-15 H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) [14C]O2 5.052e-16 5.060e-16 -15.297 -15.296 0.001 (0) @@ -29917,8 +30001,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.177 -67.176 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.178 -70.177 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.178 -67.177 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.179 -70.178 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -29952,8 +30036,8 @@ O(0) 0.000e+00 H2(g) -10.65 -13.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.88 -64.78 -2.89 O2 - O[18O](g) -64.58 -67.48 -2.89 O[18O] + O2(g) -61.89 -64.78 -2.89 O2 + O[18O](g) -64.59 -67.48 -2.89 O[18O] Reaction step 10. @@ -30046,11 +30130,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8293e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -30075,7 +30159,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30089,8 +30173,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.674e-21 - CH4 9.674e-21 9.690e-21 -20.014 -20.014 0.001 (0) +C(-4) 9.746e-21 + CH4 9.746e-21 9.762e-21 -20.011 -20.010 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30119,13 +30203,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.297e-14 - H2 3.148e-14 3.154e-14 -13.502 -13.501 0.001 (0) +H(0) 6.308e-14 + H2 3.154e-14 3.159e-14 -13.501 -13.500 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.380 -65.379 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.779 -67.778 0.001 (0) -[13C](-4) 1.063e-22 - [13C]H4 1.063e-22 1.065e-22 -21.973 -21.973 0.001 (0) + O2 0.000e+00 0.000e+00 -65.382 -65.381 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) +[13C](-4) 1.071e-22 + [13C]H4 1.071e-22 1.073e-22 -21.970 -21.970 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.213e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) @@ -30144,8 +30228,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.300e-10 -9.732 -9.886 -0.154 (0) -[14C](-4) 4.614e-33 - [14C]H4 4.614e-33 4.622e-33 -32.336 -32.335 0.001 (0) +[14C](-4) 4.648e-33 + [14C]H4 4.648e-33 4.656e-33 -32.333 -32.332 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.282e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.752e-16 4.759e-16 -15.323 -15.322 0.001 (0) @@ -30174,8 +30258,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.779 -67.778 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.780 -70.779 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.782 -70.781 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -30186,7 +30270,7 @@ O(0) 0.000e+00 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -29.48 -32.34 -2.86 [14C]H4 + [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] [18O]2(g) -68.49 -70.78 -2.29 [18O]2 @@ -30300,13 +30384,13 @@ Calcite 3.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6963e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6274e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.4425e-12 0 Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -30325,14 +30409,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -0.750 Adjusted to redox equilibrium + pe = -0.766 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30346,8 +30430,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.094e-29 - CH4 3.094e-29 3.099e-29 -28.509 -28.509 0.001 (0) +C(-4) 4.179e-29 + CH4 4.179e-29 4.186e-29 -28.379 -28.378 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30376,13 +30460,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.735e-16 - H2 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) +H(0) 5.105e-16 + H2 2.552e-16 2.557e-16 -15.593 -15.592 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.133 -61.132 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -63.532 -63.531 0.001 (0) -[13C](-4) 3.402e-31 - [13C]H4 3.402e-31 3.407e-31 -30.468 -30.468 0.001 (0) + O2 0.000e+00 0.000e+00 -61.198 -61.197 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -63.597 -63.596 0.001 (0) +[13C](-4) 4.595e-31 + [13C]H4 4.595e-31 4.602e-31 -30.338 -30.337 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -30402,7 +30486,7 @@ O(0) 0.000e+00 H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.856 -40.855 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -40.726 -40.725 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.154e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.485e-16 4.492e-16 -15.348 -15.348 0.001 (0) @@ -30431,22 +30515,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.532 -63.531 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -66.533 -66.532 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -63.597 -63.596 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -66.598 -66.597 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -27.61 -30.47 -2.86 [13C]H4 + [13C]H4(g) -27.48 -30.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -38.00 -40.86 -2.86 [14C]H4 + [14C]H4(g) -37.86 -40.72 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -64.24 -66.53 -2.29 [18O]2 + [18O]2(g) -64.31 -66.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30460,14 +30544,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -25.65 -28.51 -2.86 CH4 + CH4(g) -25.52 -28.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -12.47 -15.62 -3.15 H2 + H2(g) -12.44 -15.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.24 -61.13 -2.89 O2 - O[18O](g) -60.94 -63.83 -2.89 O[18O] + O2(g) -58.30 -61.20 -2.89 O2 + O[18O](g) -61.00 -63.90 -2.89 O[18O] Reaction step 12. @@ -30557,14 +30641,14 @@ Calcite 3.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6627e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6616e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.843e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -30582,14 +30666,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = -1.858 Adjusted to redox equilibrium + pe = -1.866 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.867e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -30603,8 +30687,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034 (0) OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.277e-20 - CH4 2.277e-20 2.280e-20 -19.643 -19.642 0.001 (0) +C(-4) 2.614e-20 + CH4 2.614e-20 2.618e-20 -19.583 -19.582 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30633,13 +30717,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.799e-14 - H2 3.900e-14 3.906e-14 -13.409 -13.408 0.001 (0) +H(0) 8.073e-14 + H2 4.037e-14 4.043e-14 -13.394 -13.393 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.566 -65.565 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.965 -67.964 0.001 (0) -[13C](-4) 2.504e-22 - [13C]H4 2.504e-22 2.508e-22 -21.601 -21.601 0.001 (0) + O2 0.000e+00 0.000e+00 -65.596 -65.595 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.995 -67.994 0.001 (0) +[13C](-4) 2.875e-22 + [13C]H4 2.875e-22 2.880e-22 -21.541 -21.541 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.218e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) @@ -30658,8 +30742,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154 (0) -[14C](-4) 9.704e-33 - [14C]H4 9.704e-33 9.720e-33 -32.013 -32.012 0.001 (0) +[14C](-4) 1.114e-32 + [14C]H4 1.114e-32 1.116e-32 -31.953 -31.952 0.001 (0) [14C](4) 2.525e-15 H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) [14C]O2 4.246e-16 4.253e-16 -15.372 -15.371 0.001 (0) @@ -30688,22 +30772,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.965 -67.964 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.966 -70.965 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.995 -67.994 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.996 -70.995 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.74 -21.60 -2.86 [13C]H4 + [13C]H4(g) -18.68 -21.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -68.67 -70.97 -2.29 [18O]2 + [18O]2(g) -68.70 -71.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30717,14 +30801,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.78 -19.64 -2.86 CH4 + CH4(g) -16.72 -19.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.26 -13.41 -3.15 H2 + H2(g) -10.24 -13.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.67 -65.57 -2.89 O2 - O[18O](g) -65.37 -68.27 -2.89 O[18O] + O2(g) -62.70 -65.60 -2.89 O2 + O[18O](g) -65.40 -68.30 -2.89 O[18O] Reaction step 13. @@ -30812,12 +30896,12 @@ Calcite 4.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6666e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8009e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30837,7 +30921,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -30846,7 +30930,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 17 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30859,7 +30943,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.510 -126.510 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.876 -126.876 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -30889,12 +30973,12 @@ Ca 2.451e-03 Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.126 -40.125 0.001 (0) -O(0) 1.481e-12 - O2 7.378e-13 7.390e-13 -12.132 -12.131 0.001 (0) - O[18O] 2.944e-15 2.949e-15 -14.531 -14.530 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.217 0.001 (0) +O(0) 2.257e-12 + O2 1.124e-12 1.126e-12 -11.949 -11.948 0.001 (0) + O[18O] 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.469 -128.468 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.835 -128.834 0.001 (0) [13C](4) 6.472e-05 H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -30914,7 +30998,7 @@ O(0) 1.481e-12 H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.903 -138.903 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.269 -139.268 0.001 (0) [14C](4) 2.398e-15 H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) [14C]O2 4.032e-16 4.039e-16 -15.394 -15.394 0.001 (0) @@ -30942,23 +31026,23 @@ O(0) 1.481e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.950e-15 - O[18O] 2.944e-15 2.949e-15 -14.531 -14.530 0.001 (0) - [18O]2 2.937e-18 2.942e-18 -17.532 -17.531 0.001 (0) +[18O](0) 4.495e-15 + O[18O] 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) + [18O]2 4.475e-18 4.483e-18 -17.349 -17.348 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.61 -128.47 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -136.04 -138.90 -2.86 [14C]H4 + [14C]H4(g) -136.41 -139.27 -2.86 [14C]H4 [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30972,14 +31056,14 @@ O(0) 1.481e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 14. @@ -31067,12 +31151,12 @@ Calcite 4.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7639e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6948e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31092,14 +31176,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.502 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31114,7 +31198,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.523 -126.522 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.888 -126.887 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31144,12 +31228,12 @@ Ca 2.451e-03 Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.129 -40.128 0.001 (0) -O(0) 1.503e-12 - O2 7.484e-13 7.496e-13 -12.126 -12.125 0.001 (0) - O[18O] 2.986e-15 2.991e-15 -14.525 -14.524 0.001 (0) + H2 0.000e+00 0.000e+00 -40.220 -40.220 0.001 (0) +O(0) 2.288e-12 + O2 1.139e-12 1.141e-12 -11.943 -11.943 0.001 (0) + O[18O] 4.547e-15 4.554e-15 -14.342 -14.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.481 -128.480 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.846 -128.846 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -31169,7 +31253,7 @@ O(0) 1.503e-12 H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.302e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.937 -138.936 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.302 -139.301 0.001 (0) [14C](4) 2.283e-15 H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) [14C]O2 3.838e-16 3.844e-16 -15.416 -15.415 0.001 (0) @@ -31197,23 +31281,23 @@ O(0) 1.503e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.992e-15 - O[18O] 2.986e-15 2.991e-15 -14.525 -14.524 0.001 (0) - [18O]2 2.979e-18 2.984e-18 -17.526 -17.525 0.001 (0) +[18O](0) 4.556e-15 + O[18O] 4.547e-15 4.554e-15 -14.342 -14.342 0.001 (0) + [18O]2 4.536e-18 4.543e-18 -17.343 -17.343 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.62 -128.48 -2.86 [13C]H4 + [13C]H4(g) -125.99 -128.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -136.44 -139.30 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.53 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31227,14 +31311,14 @@ O(0) 1.503e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.66 -126.52 -2.86 CH4 + CH4(g) -124.03 -126.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.13 -2.89 O2 - O[18O](g) -11.93 -14.83 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 15. @@ -31322,12 +31406,12 @@ Calcite 5.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2417e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.24e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7097e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7079e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31347,14 +31431,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.863e-14 + Electrical balance (eq) = 1.864e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31369,7 +31453,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.503 -126.502 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.880 -126.880 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31399,12 +31483,12 @@ Ca 2.451e-03 Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.124 -40.123 0.001 (0) -O(0) 1.469e-12 - O2 7.315e-13 7.327e-13 -12.136 -12.135 0.001 (0) - O[18O] 2.919e-15 2.924e-15 -14.535 -14.534 0.001 (0) + H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) +O(0) 2.268e-12 + O2 1.130e-12 1.131e-12 -11.947 -11.946 0.001 (0) + O[18O] 4.508e-15 4.515e-15 -14.346 -14.345 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.461 -128.460 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.839 -128.838 0.001 (0) [13C](4) 6.477e-05 H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -31424,7 +31508,7 @@ O(0) 1.469e-12 H[13C][18O]O[18O]- 2.079e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.938 -138.937 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.315 -139.314 0.001 (0) [14C](4) 2.178e-15 H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) [14C]O2 3.662e-16 3.668e-16 -15.436 -15.436 0.001 (0) @@ -31452,23 +31536,23 @@ O(0) 1.469e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.925e-15 - O[18O] 2.919e-15 2.924e-15 -14.535 -14.534 0.001 (0) - [18O]2 2.912e-18 2.917e-18 -17.536 -17.535 0.001 (0) +[18O](0) 4.517e-15 + O[18O] 4.508e-15 4.515e-15 -14.346 -14.345 0.001 (0) + [18O]2 4.497e-18 4.504e-18 -17.347 -17.346 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -136.45 -139.31 -2.86 [14C]H4 [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.54 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31482,14 +31566,14 @@ O(0) 1.469e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.14 -2.89 O2 - O[18O](g) -11.94 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.95 -2.89 O2 + O[18O](g) -11.75 -14.65 -2.89 O[18O] Reaction step 16. @@ -31577,12 +31661,12 @@ Calcite 5.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.25e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2806e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6857e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31602,14 +31686,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.863e-14 + Electrical balance (eq) = 1.864e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31624,7 +31708,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.499 -126.498 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.881 -126.880 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31654,12 +31738,12 @@ Ca 2.451e-03 Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.123 -40.122 0.001 (0) -O(0) 1.462e-12 - O2 7.283e-13 7.295e-13 -12.138 -12.137 0.001 (0) - O[18O] 2.906e-15 2.911e-15 -14.537 -14.536 0.001 (0) + H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) +O(0) 2.269e-12 + O2 1.130e-12 1.132e-12 -11.947 -11.946 0.001 (0) + O[18O] 4.509e-15 4.516e-15 -14.346 -14.345 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.457 -128.457 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.839 -128.838 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.225e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -31679,7 +31763,7 @@ O(0) 1.462e-12 H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.953 -138.953 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.335 -139.334 0.001 (0) [14C](4) 2.082e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.502e-16 3.507e-16 -15.456 -15.455 0.001 (0) @@ -31707,23 +31791,23 @@ O(0) 1.462e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.912e-15 - O[18O] 2.906e-15 2.911e-15 -14.537 -14.536 0.001 (0) - [18O]2 2.899e-18 2.904e-18 -17.538 -17.537 0.001 (0) +[18O](0) 4.518e-15 + O[18O] 4.509e-15 4.516e-15 -14.346 -14.345 0.001 (0) + [18O]2 4.498e-18 4.506e-18 -17.347 -17.346 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -136.09 -138.95 -2.86 [14C]H4 + [14C]H4(g) -136.47 -139.33 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31737,14 +31821,14 @@ O(0) 1.462e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.14 -2.89 O2 - O[18O](g) -11.94 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.95 -2.89 O2 + O[18O](g) -11.75 -14.65 -2.89 O[18O] Reaction step 17. @@ -31832,12 +31916,12 @@ Calcite 6.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6618e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31857,14 +31941,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31879,7 +31963,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.504 -126.503 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.886 -126.886 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -31909,12 +31993,12 @@ Ca 2.451e-03 Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.124 -40.124 0.001 (0) -O(0) 1.470e-12 - O2 7.320e-13 7.332e-13 -12.135 -12.135 0.001 (0) - O[18O] 2.921e-15 2.926e-15 -14.534 -14.534 0.001 (0) + H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) +O(0) 2.284e-12 + O2 1.137e-12 1.139e-12 -11.944 -11.943 0.001 (0) + O[18O] 4.538e-15 4.546e-15 -14.343 -14.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.462 -128.461 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.844 -128.844 0.001 (0) [13C](4) 6.480e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -31934,7 +32018,7 @@ O(0) 1.470e-12 H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.976 -138.976 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.359 -139.358 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.611e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.354e-16 3.360e-16 -15.474 -15.474 0.001 (0) @@ -31962,23 +32046,23 @@ O(0) 1.470e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.927e-15 - O[18O] 2.921e-15 2.926e-15 -14.534 -14.534 0.001 (0) - [18O]2 2.914e-18 2.919e-18 -17.535 -17.535 0.001 (0) +[18O](0) 4.547e-15 + O[18O] 4.538e-15 4.546e-15 -14.343 -14.342 0.001 (0) + [18O]2 4.527e-18 4.535e-18 -17.344 -17.343 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -136.12 -138.98 -2.86 [14C]H4 + [14C]H4(g) -136.50 -139.36 -2.86 [14C]H4 [14C]O2(g) -14.00 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31992,14 +32076,14 @@ O(0) 1.470e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.03 -126.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 18. @@ -32087,12 +32171,12 @@ Calcite 6.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2321e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7658e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6943e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32112,14 +32196,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.496 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32134,7 +32218,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.479 -126.479 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.873 -126.873 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32164,12 +32248,12 @@ Ca 2.451e-03 Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.118 -40.117 0.001 (0) -O(0) 1.429e-12 - O2 7.118e-13 7.130e-13 -12.148 -12.147 0.001 (0) - O[18O] 2.841e-15 2.845e-15 -14.547 -14.546 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) +O(0) 2.250e-12 + O2 1.121e-12 1.122e-12 -11.951 -11.950 0.001 (0) + O[18O] 4.472e-15 4.479e-15 -14.350 -14.349 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.437 -128.436 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.831 -128.831 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32189,7 +32273,7 @@ O(0) 1.429e-12 H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.970 -138.969 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.364 -139.363 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.546e-15 1.415e-15 -14.811 -14.849 -0.039 (0) [14C]O2 3.219e-16 3.225e-16 -15.492 -15.492 0.001 (0) @@ -32217,23 +32301,23 @@ O(0) 1.429e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.846e-15 - O[18O] 2.841e-15 2.845e-15 -14.547 -14.546 0.001 (0) - [18O]2 2.834e-18 2.838e-18 -17.548 -17.547 0.001 (0) +[18O](0) 4.480e-15 + O[18O] 4.472e-15 4.479e-15 -14.350 -14.349 0.001 (0) + [18O]2 4.461e-18 4.468e-18 -17.351 -17.350 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.58 -128.44 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -136.50 -139.36 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32247,14 +32331,14 @@ O(0) 1.429e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.15 -2.89 O2 - O[18O](g) -11.95 -14.85 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 19. @@ -32342,12 +32426,12 @@ Calcite 7.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2762e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7565e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8228e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32367,14 +32451,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.498 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32389,7 +32473,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.496 -126.496 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.884 -126.884 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32419,12 +32503,12 @@ Ca 2.451e-03 Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.122 -40.122 0.001 (0) -O(0) 1.458e-12 - O2 7.260e-13 7.272e-13 -12.139 -12.138 0.001 (0) - O[18O] 2.897e-15 2.902e-15 -14.538 -14.537 0.001 (0) + H2 0.000e+00 0.000e+00 -40.219 -40.219 0.001 (0) +O(0) 2.279e-12 + O2 1.135e-12 1.137e-12 -11.945 -11.944 0.001 (0) + O[18O] 4.528e-15 4.535e-15 -14.344 -14.343 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.454 -128.453 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.842 -128.841 0.001 (0) [13C](4) 6.483e-05 H[13C]O3- 5.229e-05 4.784e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32444,7 +32528,7 @@ O(0) 1.458e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.004 -139.003 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.392 -139.391 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.486e-15 1.360e-15 -14.828 -14.866 -0.039 (0) [14C]O2 3.094e-16 3.100e-16 -15.509 -15.509 0.001 (0) @@ -32472,23 +32556,23 @@ O(0) 1.458e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.903e-15 - O[18O] 2.897e-15 2.902e-15 -14.538 -14.537 0.001 (0) - [18O]2 2.890e-18 2.895e-18 -17.539 -17.538 0.001 (0) +[18O](0) 4.537e-15 + O[18O] 4.528e-15 4.535e-15 -14.344 -14.343 0.001 (0) + [18O]2 4.517e-18 4.525e-18 -17.345 -17.344 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.59 -128.45 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -136.14 -139.00 -2.86 [14C]H4 + [14C]H4(g) -136.53 -139.39 -2.86 [14C]H4 [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32502,14 +32586,14 @@ O(0) 1.458e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 20. @@ -32597,12 +32681,12 @@ Calcite 7.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.245e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6505e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6473e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32622,14 +32706,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32644,7 +32728,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.499 -126.499 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.886 -126.886 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32674,12 +32758,12 @@ Ca 2.451e-03 Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.123 -40.122 0.001 (0) -O(0) 1.463e-12 - O2 7.285e-13 7.297e-13 -12.138 -12.137 0.001 (0) - O[18O] 2.907e-15 2.912e-15 -14.537 -14.536 0.001 (0) + H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) +O(0) 2.284e-12 + O2 1.137e-12 1.139e-12 -11.944 -11.943 0.001 (0) + O[18O] 4.538e-15 4.545e-15 -14.343 -14.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.457 -128.456 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.844 -128.843 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32699,7 +32783,7 @@ O(0) 1.463e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.024 -139.023 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.411 -139.410 0.001 (0) [14C](4) 1.772e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) [14C]O2 2.979e-16 2.984e-16 -15.526 -15.525 0.001 (0) @@ -32727,23 +32811,23 @@ O(0) 1.463e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.913e-15 - O[18O] 2.907e-15 2.912e-15 -14.537 -14.536 0.001 (0) - [18O]2 2.900e-18 2.905e-18 -17.538 -17.537 0.001 (0) +[18O](0) 4.547e-15 + O[18O] 4.538e-15 4.545e-15 -14.343 -14.342 0.001 (0) + [18O]2 4.527e-18 4.534e-18 -17.344 -17.343 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -136.55 -139.41 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32757,14 +32841,14 @@ O(0) 1.463e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.03 -126.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.14 -2.89 O2 - O[18O](g) -11.94 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 21. @@ -32852,12 +32936,12 @@ Calcite 8.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7963e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7937e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32877,14 +32961,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.548 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.867e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32899,7 +32983,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.503 -126.502 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.891 -126.890 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -32929,12 +33013,12 @@ Ca 2.451e-03 Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.124 -40.123 0.001 (0) -O(0) 1.469e-12 - O2 7.314e-13 7.326e-13 -12.136 -12.135 0.001 (0) - O[18O] 2.918e-15 2.923e-15 -14.535 -14.534 0.001 (0) + H2 0.000e+00 0.000e+00 -40.221 -40.220 0.001 (0) +O(0) 2.296e-12 + O2 1.144e-12 1.146e-12 -11.942 -11.941 0.001 (0) + O[18O] 4.564e-15 4.571e-15 -14.341 -14.340 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.460 -128.460 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.849 -128.848 0.001 (0) [13C](4) 6.486e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -32954,7 +33038,7 @@ O(0) 1.469e-12 H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.043 -139.042 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.431 -139.431 0.001 (0) [14C](4) 1.708e-15 H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) [14C]O2 2.872e-16 2.877e-16 -15.542 -15.541 0.001 (0) @@ -32982,23 +33066,23 @@ O(0) 1.469e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.924e-15 - O[18O] 2.918e-15 2.923e-15 -14.535 -14.534 0.001 (0) - [18O]2 2.911e-18 2.916e-18 -17.536 -17.535 0.001 (0) +[18O](0) 4.573e-15 + O[18O] 4.564e-15 4.571e-15 -14.341 -14.340 0.001 (0) + [18O]2 4.553e-18 4.560e-18 -17.342 -17.341 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -125.99 -128.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -136.18 -139.04 -2.86 [14C]H4 + [14C]H4(g) -136.57 -139.43 -2.86 [14C]H4 [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.54 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33012,14 +33096,14 @@ O(0) 1.469e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.64 -126.50 -2.86 CH4 + CH4(g) -124.03 -126.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.14 -2.89 O2 - O[18O](g) -11.94 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 22. @@ -33107,12 +33191,12 @@ Calcite 8.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2873e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7297e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7267e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33132,7 +33216,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.498 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -33154,7 +33238,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.493 -126.493 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.888 -126.887 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33184,12 +33268,12 @@ Ca 2.451e-03 Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.122 -40.121 0.001 (0) -O(0) 1.452e-12 - O2 7.233e-13 7.245e-13 -12.141 -12.140 0.001 (0) - O[18O] 2.886e-15 2.891e-15 -14.540 -14.539 0.001 (0) + H2 0.000e+00 0.000e+00 -40.220 -40.220 0.001 (0) +O(0) 2.287e-12 + O2 1.139e-12 1.141e-12 -11.943 -11.943 0.001 (0) + O[18O] 4.545e-15 4.553e-15 -14.342 -14.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.451 -128.450 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.845 -128.844 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) @@ -33209,7 +33293,7 @@ O(0) 1.452e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.049 -139.048 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.443 -139.442 0.001 (0) [14C](4) 1.649e-15 H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) [14C]O2 2.772e-16 2.777e-16 -15.557 -15.556 0.001 (0) @@ -33237,23 +33321,23 @@ O(0) 1.452e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.892e-15 - O[18O] 2.886e-15 2.891e-15 -14.540 -14.539 0.001 (0) - [18O]2 2.879e-18 2.884e-18 -17.541 -17.540 0.001 (0) +[18O](0) 4.555e-15 + O[18O] 4.545e-15 4.553e-15 -14.342 -14.342 0.001 (0) + [18O]2 4.534e-18 4.542e-18 -17.343 -17.343 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.59 -128.45 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 + [14C]H4(g) -136.58 -139.44 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33267,14 +33351,14 @@ O(0) 1.452e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.63 -126.49 -2.86 CH4 + CH4(g) -124.03 -126.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 23. @@ -33362,12 +33446,12 @@ Calcite 9.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7859e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33387,14 +33471,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.497 Adjusted to redox equilibrium + pe = 11.547 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.868e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33409,7 +33493,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.485 -126.484 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.885 -126.884 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33439,12 +33523,12 @@ Ca 2.451e-03 Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.120 -40.119 0.001 (0) -O(0) 1.439e-12 - O2 7.165e-13 7.177e-13 -12.145 -12.144 0.001 (0) - O[18O] 2.859e-15 2.864e-15 -14.544 -14.543 0.001 (0) + H2 0.000e+00 0.000e+00 -40.220 -40.219 0.001 (0) +O(0) 2.281e-12 + O2 1.136e-12 1.138e-12 -11.945 -11.944 0.001 (0) + O[18O] 4.532e-15 4.540e-15 -14.344 -14.343 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.442 -128.442 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.843 -128.842 0.001 (0) [13C](4) 6.488e-05 H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -33464,7 +33548,7 @@ O(0) 1.439e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.305e-10 -9.730 -9.885 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.055 -139.055 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.456 -139.455 0.001 (0) [14C](4) 1.593e-15 H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) [14C]O2 2.679e-16 2.684e-16 -15.572 -15.571 0.001 (0) @@ -33492,23 +33576,23 @@ O(0) 1.439e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.865e-15 - O[18O] 2.859e-15 2.864e-15 -14.544 -14.543 0.001 (0) - [18O]2 2.852e-18 2.857e-18 -17.545 -17.544 0.001 (0) +[18O](0) 4.541e-15 + O[18O] 4.532e-15 4.540e-15 -14.344 -14.343 0.001 (0) + [18O]2 4.521e-18 4.529e-18 -17.345 -17.344 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.58 -128.44 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 + [14C]H4(g) -136.59 -139.45 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33522,14 +33606,14 @@ O(0) 1.439e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 24. @@ -33617,12 +33701,12 @@ Calcite 9.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.275e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7043e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33642,14 +33726,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.868e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33664,7 +33748,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.463 -126.462 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.874 -126.873 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33694,12 +33778,12 @@ Ca 2.451e-03 Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.114 -40.113 0.001 (0) -O(0) 1.402e-12 - O2 6.983e-13 6.994e-13 -12.156 -12.155 0.001 (0) - O[18O] 2.786e-15 2.791e-15 -14.555 -14.554 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) +O(0) 2.251e-12 + O2 1.121e-12 1.123e-12 -11.950 -11.950 0.001 (0) + O[18O] 4.474e-15 4.481e-15 -14.349 -14.349 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.420 -128.419 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.831 -128.831 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -33719,7 +33803,7 @@ O(0) 1.402e-12 H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.047 -139.047 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.459 -139.458 0.001 (0) [14C](4) 1.542e-15 H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) [14C]O2 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) @@ -33747,23 +33831,23 @@ O(0) 1.402e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.792e-15 - O[18O] 2.786e-15 2.791e-15 -14.555 -14.554 0.001 (0) - [18O]2 2.780e-18 2.784e-18 -17.556 -17.555 0.001 (0) +[18O](0) 4.483e-15 + O[18O] 4.474e-15 4.481e-15 -14.349 -14.349 0.001 (0) + [18O]2 4.463e-18 4.470e-18 -17.350 -17.350 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 + [14C]H4(g) -136.60 -139.46 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33777,14 +33861,14 @@ O(0) 1.402e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.16 -2.89 O2 - O[18O](g) -11.96 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 25. @@ -33872,12 +33956,12 @@ Calcite 1.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.6597e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.751e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7476e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33897,14 +33981,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.493 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33919,7 +34003,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.452 -126.452 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.870 -126.869 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -33949,12 +34033,12 @@ Ca 2.451e-03 Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.111 0.001 (0) -O(0) 1.385e-12 - O2 6.900e-13 6.911e-13 -12.161 -12.160 0.001 (0) - O[18O] 2.753e-15 2.758e-15 -14.560 -14.559 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) +O(0) 2.242e-12 + O2 1.116e-12 1.118e-12 -11.952 -11.951 0.001 (0) + O[18O] 4.455e-15 4.462e-15 -14.351 -14.350 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.409 -128.409 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.827 -128.827 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -33974,7 +34058,7 @@ O(0) 1.385e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.051 -139.050 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.469 -139.468 0.001 (0) [14C](4) 1.493e-15 H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) [14C]O2 2.511e-16 2.515e-16 -15.600 -15.599 0.001 (0) @@ -34002,23 +34086,23 @@ O(0) 1.385e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.759e-15 - O[18O] 2.753e-15 2.758e-15 -14.560 -14.559 0.001 (0) - [18O]2 2.747e-18 2.751e-18 -17.561 -17.560 0.001 (0) +[18O](0) 4.464e-15 + O[18O] 4.455e-15 4.462e-15 -14.351 -14.350 0.001 (0) + [18O]2 4.444e-18 4.451e-18 -17.352 -17.352 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 + [14C]H4(g) -136.61 -139.47 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34032,14 +34116,14 @@ O(0) 1.385e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 26. @@ -34127,12 +34211,12 @@ Calcite 1.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6965e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6924e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34152,14 +34236,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.492 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.861e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34174,7 +34258,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.450 -126.450 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.869 -126.868 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34204,12 +34288,12 @@ Ca 2.451e-03 Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.110 0.001 (0) -O(0) 1.382e-12 - O2 6.884e-13 6.895e-13 -12.162 -12.161 0.001 (0) - O[18O] 2.747e-15 2.751e-15 -14.561 -14.560 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) +O(0) 2.239e-12 + O2 1.115e-12 1.117e-12 -11.953 -11.952 0.001 (0) + O[18O] 4.449e-15 4.456e-15 -14.352 -14.351 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.407 -128.407 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.826 -128.825 0.001 (0) [13C](4) 6.491e-05 H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34229,7 +34313,7 @@ O(0) 1.382e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.062 -139.062 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.481 -139.480 0.001 (0) [14C](4) 1.448e-15 H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) [14C]O2 2.434e-16 2.438e-16 -15.614 -15.613 0.001 (0) @@ -34257,23 +34341,23 @@ O(0) 1.382e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.752e-15 - O[18O] 2.747e-15 2.751e-15 -14.561 -14.560 0.001 (0) - [18O]2 2.740e-18 2.745e-18 -17.562 -17.561 0.001 (0) +[18O](0) 4.457e-15 + O[18O] 4.449e-15 4.456e-15 -14.352 -14.351 0.001 (0) + [18O]2 4.438e-18 4.445e-18 -17.353 -17.352 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 + [14C]H4(g) -136.62 -139.48 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34287,14 +34371,14 @@ O(0) 1.382e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 27. @@ -34382,12 +34466,12 @@ Calcite 1.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7354e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7313e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34407,14 +34491,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.493 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.863e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34429,7 +34513,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.452 -126.451 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34459,12 +34543,12 @@ Ca 2.451e-03 Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.111 0.001 (0) -O(0) 1.385e-12 - O2 6.899e-13 6.911e-13 -12.161 -12.160 0.001 (0) - O[18O] 2.753e-15 2.758e-15 -14.560 -14.559 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) +O(0) 2.249e-12 + O2 1.120e-12 1.122e-12 -11.951 -11.950 0.001 (0) + O[18O] 4.469e-15 4.476e-15 -14.350 -14.349 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.409 -128.409 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.830 -128.829 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.236e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34484,7 +34568,7 @@ O(0) 1.385e-12 H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.077 -139.076 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.498 -139.497 0.001 (0) [14C](4) 1.405e-15 H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) [14C]O2 2.362e-16 2.366e-16 -15.627 -15.626 0.001 (0) @@ -34512,23 +34596,23 @@ O(0) 1.385e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.759e-15 - O[18O] 2.753e-15 2.758e-15 -14.560 -14.559 0.001 (0) - [18O]2 2.746e-18 2.751e-18 -17.561 -17.561 0.001 (0) +[18O](0) 4.478e-15 + O[18O] 4.469e-15 4.476e-15 -14.350 -14.349 0.001 (0) + [18O]2 4.458e-18 4.465e-18 -17.351 -17.350 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -136.22 -139.08 -2.86 [14C]H4 + [14C]H4(g) -136.64 -139.50 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34542,14 +34626,14 @@ O(0) 1.385e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 28. @@ -34637,12 +34721,12 @@ Calcite 1.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2657e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7422e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6689e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34662,14 +34746,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.492 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.872e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34684,7 +34768,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.447 -126.446 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.870 -126.869 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34714,12 +34798,12 @@ Ca 2.451e-03 Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.110 -40.109 0.001 (0) -O(0) 1.377e-12 - O2 6.856e-13 6.867e-13 -12.164 -12.163 0.001 (0) - O[18O] 2.736e-15 2.740e-15 -14.563 -14.562 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) +O(0) 2.240e-12 + O2 1.116e-12 1.117e-12 -11.952 -11.952 0.001 (0) + O[18O] 4.452e-15 4.459e-15 -14.351 -14.351 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.404 -128.403 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.827 -128.826 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34739,7 +34823,7 @@ O(0) 1.377e-12 H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.084 -139.084 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.507 -139.507 0.001 (0) [14C](4) 1.364e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.298e-16 -15.639 -15.639 0.001 (0) @@ -34767,23 +34851,23 @@ O(0) 1.377e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.741e-15 - O[18O] 2.736e-15 2.740e-15 -14.563 -14.562 0.001 (0) - [18O]2 2.729e-18 2.734e-18 -17.564 -17.563 0.001 (0) +[18O](0) 4.460e-15 + O[18O] 4.452e-15 4.459e-15 -14.351 -14.351 0.001 (0) + [18O]2 4.441e-18 4.448e-18 -17.353 -17.352 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.54 -128.40 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -136.22 -139.08 -2.86 [14C]H4 + [14C]H4(g) -136.65 -139.51 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34797,14 +34881,14 @@ O(0) 1.377e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 29. @@ -34892,12 +34976,12 @@ Calcite 1.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2893e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7837e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34917,14 +35001,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.493 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34939,7 +35023,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.451 -126.450 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.875 -126.874 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -34969,12 +35053,12 @@ Ca 2.451e-03 Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.110 0.001 (0) -O(0) 1.383e-12 - O2 6.889e-13 6.900e-13 -12.162 -12.161 0.001 (0) - O[18O] 2.749e-15 2.753e-15 -14.561 -14.560 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) +O(0) 2.254e-12 + O2 1.122e-12 1.124e-12 -11.950 -11.949 0.001 (0) + O[18O] 4.479e-15 4.486e-15 -14.349 -14.348 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.408 -128.407 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.832 -128.831 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -34994,7 +35078,7 @@ O(0) 1.383e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.101 -139.100 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.525 -139.524 0.001 (0) [14C](4) 1.326e-15 H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-16 2.234e-16 -15.652 -15.651 0.001 (0) @@ -35022,23 +35106,23 @@ O(0) 1.383e-12 CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.754e-15 - O[18O] 2.749e-15 2.753e-15 -14.561 -14.560 0.001 (0) - [18O]2 2.742e-18 2.747e-18 -17.562 -17.561 0.001 (0) +[18O](0) 4.488e-15 + O[18O] 4.479e-15 4.486e-15 -14.349 -14.348 0.001 (0) + [18O]2 4.468e-18 4.475e-18 -17.350 -17.349 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -136.24 -139.10 -2.86 [14C]H4 + [14C]H4(g) -136.66 -139.52 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35052,14 +35136,14 @@ O(0) 1.383e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 30. @@ -35147,12 +35231,12 @@ Calcite 1.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2847e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2806e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7306e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6589e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35172,14 +35256,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.490 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35194,7 +35278,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.433 -126.432 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.867 -126.866 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35224,12 +35308,12 @@ Ca 2.451e-03 Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.107 -40.106 0.001 (0) -O(0) 1.355e-12 - O2 6.748e-13 6.759e-13 -12.171 -12.170 0.001 (0) - O[18O] 2.693e-15 2.697e-15 -14.570 -14.569 0.001 (0) + H2 0.000e+00 0.000e+00 -40.215 -40.214 0.001 (0) +O(0) 2.233e-12 + O2 1.112e-12 1.114e-12 -11.954 -11.953 0.001 (0) + O[18O] 4.437e-15 4.444e-15 -14.353 -14.352 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.390 -128.389 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.824 -128.823 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35249,7 +35333,7 @@ O(0) 1.355e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.095 -139.094 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.529 -139.528 0.001 (0) [14C](4) 1.290e-15 H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) [14C]O2 2.170e-16 2.173e-16 -15.664 -15.663 0.001 (0) @@ -35277,23 +35361,23 @@ O(0) 1.355e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.698e-15 - O[18O] 2.693e-15 2.697e-15 -14.570 -14.569 0.001 (0) - [18O]2 2.686e-18 2.690e-18 -17.571 -17.570 0.001 (0) +[18O](0) 4.445e-15 + O[18O] 4.437e-15 4.444e-15 -14.353 -14.352 0.001 (0) + [18O]2 4.426e-18 4.433e-18 -17.354 -17.353 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.53 -128.39 -2.86 [13C]H4 + [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -136.23 -139.09 -2.86 [14C]H4 + [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -15.28 -17.57 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35307,14 +35391,14 @@ O(0) 1.355e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.57 -126.43 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.28 -12.17 -2.89 O2 - O[18O](g) -11.98 -14.87 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 31. @@ -35402,12 +35486,12 @@ Calcite 1.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5492e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35427,14 +35511,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.488 Adjusted to redox equilibrium + pe = 11.544 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.865e-14 + Electrical balance (eq) = 1.873e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35449,7 +35533,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.415 -126.414 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.858 -126.858 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35479,12 +35563,12 @@ Ca 2.451e-03 Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.102 -40.101 0.001 (0) -O(0) 1.327e-12 - O2 6.608e-13 6.619e-13 -12.180 -12.179 0.001 (0) - O[18O] 2.637e-15 2.641e-15 -14.579 -14.578 0.001 (0) + H2 0.000e+00 0.000e+00 -40.213 -40.212 0.001 (0) +O(0) 2.212e-12 + O2 1.101e-12 1.103e-12 -11.958 -11.957 0.001 (0) + O[18O] 4.395e-15 4.402e-15 -14.357 -14.356 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.372 -128.371 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.815 -128.815 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35504,7 +35588,7 @@ O(0) 1.327e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.088 -139.088 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.532 -139.531 0.001 (0) [14C](4) 1.256e-15 H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-16 2.116e-16 -15.675 -15.675 0.001 (0) @@ -35532,23 +35616,23 @@ O(0) 1.327e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.642e-15 - O[18O] 2.637e-15 2.641e-15 -14.579 -14.578 0.001 (0) - [18O]2 2.630e-18 2.635e-18 -17.580 -17.579 0.001 (0) +[18O](0) 4.404e-15 + O[18O] 4.395e-15 4.402e-15 -14.357 -14.356 0.001 (0) + [18O]2 4.384e-18 4.392e-18 -17.358 -17.357 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.95 -128.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -136.23 -139.09 -2.86 [14C]H4 + [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.07 -17.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35562,14 +35646,14 @@ O(0) 1.327e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.55 -126.41 -2.86 CH4 + CH4(g) -124.00 -126.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.96 -2.89 O2 + O[18O](g) -11.76 -14.66 -2.89 O[18O] Reaction step 32. @@ -35657,12 +35741,12 @@ Calcite 1.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2351e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6863e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7504e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35682,14 +35766,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.488 Adjusted to redox equilibrium + pe = 11.544 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35704,7 +35788,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.414 -126.413 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.861 -126.860 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35734,12 +35818,12 @@ Ca 2.451e-03 Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.102 -40.101 0.001 (0) -O(0) 1.326e-12 - O2 6.603e-13 6.614e-13 -12.180 -12.180 0.001 (0) - O[18O] 2.635e-15 2.639e-15 -14.579 -14.579 0.001 (0) + H2 0.000e+00 0.000e+00 -40.214 -40.213 0.001 (0) +O(0) 2.218e-12 + O2 1.104e-12 1.106e-12 -11.957 -11.956 0.001 (0) + O[18O] 4.407e-15 4.415e-15 -14.356 -14.355 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.371 -128.370 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.818 -128.817 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -35759,7 +35843,7 @@ O(0) 1.326e-12 H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.099 -139.098 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.546 -139.545 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.885e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.058e-16 2.061e-16 -15.687 -15.686 0.001 (0) @@ -35787,23 +35871,23 @@ O(0) 1.326e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.640e-15 - O[18O] 2.635e-15 2.639e-15 -14.579 -14.579 0.001 (0) - [18O]2 2.629e-18 2.633e-18 -17.580 -17.580 0.001 (0) +[18O](0) 4.416e-15 + O[18O] 4.407e-15 4.415e-15 -14.356 -14.355 0.001 (0) + [18O]2 4.397e-18 4.404e-18 -17.357 -17.356 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -136.24 -139.10 -2.86 [14C]H4 + [14C]H4(g) -136.69 -139.55 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.07 -17.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35817,14 +35901,14 @@ O(0) 1.326e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.55 -126.41 -2.86 CH4 + CH4(g) -124.00 -126.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.96 -2.89 O2 + O[18O](g) -11.76 -14.66 -2.89 O[18O] Reaction step 33. @@ -35912,12 +35996,12 @@ Calcite 1.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2923e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7124e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7762e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35937,14 +36021,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.487 Adjusted to redox equilibrium + pe = 11.544 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.872e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35959,7 +36043,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.410 -126.410 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.861 -126.861 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -35989,12 +36073,12 @@ Ca 2.451e-03 Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.101 -40.100 0.001 (0) -O(0) 1.320e-12 - O2 6.575e-13 6.586e-13 -12.182 -12.181 0.001 (0) - O[18O] 2.624e-15 2.628e-15 -14.581 -14.580 0.001 (0) + H2 0.000e+00 0.000e+00 -40.214 -40.213 0.001 (0) +O(0) 2.219e-12 + O2 1.105e-12 1.107e-12 -11.957 -11.956 0.001 (0) + O[18O] 4.410e-15 4.417e-15 -14.356 -14.355 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.367 -128.367 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.818 -128.818 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.239e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -36014,7 +36098,7 @@ O(0) 1.320e-12 H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.106 -139.106 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.557 -139.557 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.637e-16 8.818e-16 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) @@ -36042,23 +36126,23 @@ O(0) 1.320e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.629e-15 - O[18O] 2.624e-15 2.628e-15 -14.581 -14.580 0.001 (0) - [18O]2 2.617e-18 2.622e-18 -17.582 -17.581 0.001 (0) +[18O](0) 4.419e-15 + O[18O] 4.410e-15 4.417e-15 -14.356 -14.355 0.001 (0) + [18O]2 4.400e-18 4.407e-18 -17.357 -17.356 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -136.25 -139.11 -2.86 [14C]H4 + [14C]H4(g) -136.70 -139.56 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.07 -17.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36072,14 +36156,14 @@ O(0) 1.320e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.55 -126.41 -2.86 CH4 + CH4(g) -124.00 -126.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.96 -2.89 O2 + O[18O](g) -11.76 -14.66 -2.89 O[18O] Reaction step 34. @@ -36167,12 +36251,12 @@ Calcite 1.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7294e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.79e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36192,14 +36276,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.488 Adjusted to redox equilibrium + pe = 11.544 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36214,7 +36298,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.418 -126.418 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.866 -126.866 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36244,12 +36328,12 @@ Ca 2.451e-03 Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.103 -40.102 0.001 (0) -O(0) 1.333e-12 - O2 6.636e-13 6.647e-13 -12.178 -12.177 0.001 (0) - O[18O] 2.648e-15 2.652e-15 -14.577 -14.576 0.001 (0) + H2 0.000e+00 0.000e+00 -40.215 -40.214 0.001 (0) +O(0) 2.231e-12 + O2 1.111e-12 1.113e-12 -11.954 -11.953 0.001 (0) + O[18O] 4.434e-15 4.442e-15 -14.353 -14.352 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.375 -128.375 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.823 -128.822 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -36269,7 +36353,7 @@ O(0) 1.333e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.125 -139.124 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.573 -139.572 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.401e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.957e-16 1.960e-16 -15.708 -15.708 0.001 (0) @@ -36297,23 +36381,23 @@ O(0) 1.333e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.653e-15 - O[18O] 2.648e-15 2.652e-15 -14.577 -14.576 0.001 (0) - [18O]2 2.642e-18 2.646e-18 -17.578 -17.577 0.001 (0) +[18O](0) 4.443e-15 + O[18O] 4.434e-15 4.442e-15 -14.353 -14.352 0.001 (0) + [18O]2 4.424e-18 4.431e-18 -17.354 -17.354 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.96 -128.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -136.26 -139.12 -2.86 [14C]H4 + [14C]H4(g) -136.71 -139.57 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36327,14 +36411,14 @@ O(0) 1.333e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.56 -126.42 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 35. @@ -36422,12 +36506,12 @@ Calcite 1.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2503e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6516e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36447,14 +36531,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.489 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36469,7 +36553,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.423 -126.422 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.872 -126.871 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36499,12 +36583,12 @@ Ca 2.451e-03 Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.104 -40.103 0.001 (0) -O(0) 1.340e-12 - O2 6.671e-13 6.682e-13 -12.176 -12.175 0.001 (0) - O[18O] 2.662e-15 2.666e-15 -14.575 -14.574 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.216 0.001 (0) +O(0) 2.246e-12 + O2 1.118e-12 1.120e-12 -11.951 -11.951 0.001 (0) + O[18O] 4.463e-15 4.470e-15 -14.350 -14.350 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.380 -128.379 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.829 -128.828 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -36524,7 +36608,7 @@ O(0) 1.340e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.140 -139.140 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.589 -139.588 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.176e-16 8.396e-16 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) @@ -36552,23 +36636,23 @@ O(0) 1.340e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.667e-15 - O[18O] 2.662e-15 2.666e-15 -14.575 -14.574 0.001 (0) - [18O]2 2.656e-18 2.660e-18 -17.576 -17.575 0.001 (0) +[18O](0) 4.471e-15 + O[18O] 4.463e-15 4.470e-15 -14.350 -14.350 0.001 (0) + [18O]2 4.452e-18 4.459e-18 -17.351 -17.351 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.52 -128.38 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 + [14C]H4(g) -136.73 -139.59 -2.86 [14C]H4 [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -15.28 -17.58 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36582,14 +36666,14 @@ O(0) 1.340e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.56 -126.42 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.28 -12.18 -2.89 O2 - O[18O](g) -11.98 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 36. @@ -36677,12 +36761,12 @@ Calcite 1.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2818e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7154e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7789e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36702,14 +36786,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.488 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36724,7 +36808,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.416 -126.415 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.870 -126.870 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -36754,12 +36838,12 @@ Ca 2.451e-03 Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.102 -40.102 0.001 (0) -O(0) 1.329e-12 - O2 6.619e-13 6.629e-13 -12.179 -12.179 0.001 (0) - O[18O] 2.641e-15 2.645e-15 -14.578 -14.578 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.215 0.001 (0) +O(0) 2.242e-12 + O2 1.117e-12 1.118e-12 -11.952 -11.951 0.001 (0) + O[18O] 4.456e-15 4.463e-15 -14.351 -14.350 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.373 -128.372 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.827 -128.826 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -36779,7 +36863,7 @@ O(0) 1.329e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.144 -139.143 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.598 -139.597 0.001 (0) [14C](4) 1.109e-15 H[14C]O3- 8.961e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.866e-16 1.869e-16 -15.729 -15.728 0.001 (0) @@ -36807,23 +36891,23 @@ O(0) 1.329e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.646e-15 - O[18O] 2.641e-15 2.645e-15 -14.578 -14.578 0.001 (0) - [18O]2 2.635e-18 2.639e-18 -17.579 -17.579 0.001 (0) +[18O](0) 4.465e-15 + O[18O] 4.456e-15 4.463e-15 -14.351 -14.350 0.001 (0) + [18O]2 4.445e-18 4.452e-18 -17.352 -17.351 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.62 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 + [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36837,14 +36921,14 @@ O(0) 1.329e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.56 -126.42 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 37. @@ -36932,12 +37016,12 @@ Calcite 1.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2541e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6763e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7402e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36957,14 +37041,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.486 Adjusted to redox equilibrium + pe = 11.544 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.871e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36979,7 +37063,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.396 -126.395 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.859 -126.858 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37009,12 +37093,12 @@ Ca 2.451e-03 Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.097 -40.097 0.001 (0) -O(0) 1.299e-12 - O2 6.468e-13 6.478e-13 -12.189 -12.189 0.001 (0) - O[18O] 2.581e-15 2.585e-15 -14.588 -14.588 0.001 (0) + H2 0.000e+00 0.000e+00 -40.213 -40.212 0.001 (0) +O(0) 2.212e-12 + O2 1.102e-12 1.103e-12 -11.958 -11.957 0.001 (0) + O[18O] 4.396e-15 4.403e-15 -14.357 -14.356 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.353 -128.352 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.815 -128.815 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -37034,7 +37118,7 @@ O(0) 1.299e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.134 -139.133 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.596 -139.595 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.757e-16 8.012e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.823e-16 1.826e-16 -15.739 -15.739 0.001 (0) @@ -37062,23 +37146,23 @@ O(0) 1.299e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.586e-15 - O[18O] 2.581e-15 2.585e-15 -14.588 -14.588 0.001 (0) - [18O]2 2.575e-18 2.579e-18 -17.589 -17.589 0.001 (0) +[18O](0) 4.405e-15 + O[18O] 4.396e-15 4.403e-15 -14.357 -14.356 0.001 (0) + [18O]2 4.385e-18 4.392e-18 -17.358 -17.357 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.49 -128.35 -2.86 [13C]H4 + [13C]H4(g) -125.95 -128.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 + [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -15.30 -17.59 -2.29 [18O]2 + [18O]2(g) -15.07 -17.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37092,14 +37176,14 @@ O(0) 1.299e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.54 -126.40 -2.86 CH4 + CH4(g) -124.00 -126.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.06 -40.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.30 -12.19 -2.89 O2 - O[18O](g) -12.00 -14.89 -2.89 O[18O] + O2(g) -9.06 -11.96 -2.89 O2 + O[18O](g) -11.76 -14.66 -2.89 O[18O] Reaction step 38. @@ -37187,12 +37271,12 @@ Calcite 1.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2899e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6624e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7946e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37212,14 +37296,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.489 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.870e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37234,7 +37318,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.420 -126.419 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37264,12 +37348,12 @@ Ca 2.451e-03 Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.103 -40.103 0.001 (0) -O(0) 1.335e-12 - O2 6.647e-13 6.658e-13 -12.177 -12.177 0.001 (0) - O[18O] 2.652e-15 2.657e-15 -14.576 -14.576 0.001 (0) + H2 0.000e+00 0.000e+00 -40.216 -40.216 0.001 (0) +O(0) 2.248e-12 + O2 1.120e-12 1.121e-12 -11.951 -11.950 0.001 (0) + O[18O] 4.467e-15 4.475e-15 -14.350 -14.349 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.376 -128.376 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.829 -128.829 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.241e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -37289,7 +37373,7 @@ O(0) 1.335e-12 H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.167 -139.166 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.620 -139.619 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.561e-16 7.834e-16 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) @@ -37317,23 +37401,23 @@ O(0) 1.335e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.658e-15 - O[18O] 2.652e-15 2.657e-15 -14.576 -14.576 0.001 (0) - [18O]2 2.646e-18 2.650e-18 -17.577 -17.577 0.001 (0) +[18O](0) 4.476e-15 + O[18O] 4.467e-15 4.475e-15 -14.350 -14.349 0.001 (0) + [18O]2 4.457e-18 4.464e-18 -17.351 -17.350 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.52 -128.38 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 + [14C]H4(g) -136.76 -139.62 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37347,14 +37431,14 @@ O(0) 1.335e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.56 -126.42 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.28 -12.18 -2.89 O2 - O[18O](g) -11.98 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 39. @@ -37442,12 +37526,12 @@ Calcite 1.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7542e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37467,7 +37551,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.490 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -37489,7 +37573,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.433 -126.432 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.880 -126.880 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37519,12 +37603,12 @@ Ca 2.451e-03 Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.106 -40.106 0.001 (0) -O(0) 1.354e-12 - O2 6.745e-13 6.757e-13 -12.171 -12.170 0.001 (0) - O[18O] 2.692e-15 2.696e-15 -14.570 -14.569 0.001 (0) + H2 0.000e+00 0.000e+00 -40.218 -40.218 0.001 (0) +O(0) 2.268e-12 + O2 1.129e-12 1.131e-12 -11.947 -11.946 0.001 (0) + O[18O] 4.506e-15 4.514e-15 -14.346 -14.345 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.389 -128.389 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.837 -128.836 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -37544,7 +37628,7 @@ O(0) 1.354e-12 H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.190 -139.189 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.637 -139.636 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.375e-16 7.663e-16 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) @@ -37572,23 +37656,23 @@ O(0) 1.354e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.697e-15 - O[18O] 2.692e-15 2.696e-15 -14.570 -14.569 0.001 (0) - [18O]2 2.685e-18 2.690e-18 -17.571 -17.570 0.001 (0) +[18O](0) 4.515e-15 + O[18O] 4.506e-15 4.514e-15 -14.346 -14.345 0.001 (0) + [18O]2 4.496e-18 4.503e-18 -17.347 -17.346 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.53 -128.39 -2.86 [13C]H4 + [13C]H4(g) -125.98 -128.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 + [14C]H4(g) -136.78 -139.64 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -15.28 -17.57 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37602,14 +37686,14 @@ O(0) 1.354e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.57 -126.43 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.28 -12.17 -2.89 O2 - O[18O](g) -11.98 -14.87 -2.89 O[18O] + O2(g) -9.05 -11.95 -2.89 O2 + O[18O](g) -11.75 -14.65 -2.89 O[18O] Reaction step 40. @@ -37697,12 +37781,12 @@ Calcite 1.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7782e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7721e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37722,7 +37806,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.488 Adjusted to redox equilibrium + pe = 11.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -37744,7 +37828,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.416 -126.415 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.873 -126.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -37774,12 +37858,12 @@ Ca 2.451e-03 Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.102 -40.101 0.001 (0) -O(0) 1.328e-12 - O2 6.615e-13 6.626e-13 -12.179 -12.179 0.001 (0) - O[18O] 2.640e-15 2.644e-15 -14.578 -14.578 0.001 (0) + H2 0.000e+00 0.000e+00 -40.217 -40.216 0.001 (0) +O(0) 2.249e-12 + O2 1.120e-12 1.122e-12 -11.951 -11.950 0.001 (0) + O[18O] 4.468e-15 4.476e-15 -14.350 -14.349 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.372 -128.372 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.830 -128.829 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -37799,7 +37883,7 @@ O(0) 1.328e-12 H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.182 -139.181 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.639 -139.638 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.196e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.709e-16 -15.768 -15.767 0.001 (0) @@ -37827,23 +37911,23 @@ O(0) 1.328e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.645e-15 - O[18O] 2.640e-15 2.644e-15 -14.578 -14.578 0.001 (0) - [18O]2 2.633e-18 2.637e-18 -17.580 -17.579 0.001 (0) +[18O](0) 4.477e-15 + O[18O] 4.468e-15 4.476e-15 -14.350 -14.349 0.001 (0) + [18O]2 4.458e-18 4.465e-18 -17.351 -17.350 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.51 -128.37 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 + [14C]H4(g) -136.78 -139.64 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -15.29 -17.58 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37857,14 +37941,14 @@ O(0) 1.328e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.55 -126.41 -2.86 CH4 + CH4(g) -124.01 -126.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.29 -12.18 -2.89 O2 - O[18O](g) -11.99 -14.88 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 41. @@ -37952,12 +38036,12 @@ Calcite 1.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.25e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.842e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8359e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37977,7 +38061,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.489 Adjusted to redox equilibrium + pe = 11.546 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -37999,7 +38083,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.424 -126.423 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.878 -126.877 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38029,12 +38113,12 @@ Ca 2.451e-03 Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.104 -40.104 0.001 (0) -O(0) 1.341e-12 - O2 6.679e-13 6.690e-13 -12.175 -12.175 0.001 (0) - O[18O] 2.665e-15 2.670e-15 -14.574 -14.574 0.001 (0) + H2 0.000e+00 0.000e+00 -40.218 -40.217 0.001 (0) +O(0) 2.262e-12 + O2 1.126e-12 1.128e-12 -11.948 -11.948 0.001 (0) + O[18O] 4.494e-15 4.502e-15 -14.347 -14.347 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.381 -128.380 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.834 -128.834 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38054,7 +38138,7 @@ O(0) 1.341e-12 H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.200 -139.199 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.653 -139.653 0.001 (0) [14C](4) 9.934e-16 H[14C]O3- 8.024e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.776 0.001 (0) @@ -38082,23 +38166,23 @@ O(0) 1.341e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.671e-15 - O[18O] 2.665e-15 2.670e-15 -14.574 -14.574 0.001 (0) - [18O]2 2.659e-18 2.663e-18 -17.575 -17.575 0.001 (0) +[18O](0) 4.503e-15 + O[18O] 4.494e-15 4.502e-15 -14.347 -14.347 0.001 (0) + [18O]2 4.483e-18 4.491e-18 -17.348 -17.348 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.52 -128.38 -2.86 [13C]H4 + [13C]H4(g) -125.97 -128.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -136.79 -139.65 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -15.28 -17.57 -2.29 [18O]2 + [18O]2(g) -15.06 -17.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38112,14 +38196,14 @@ O(0) 1.341e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.56 -126.42 -2.86 CH4 + CH4(g) -124.02 -126.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.95 -40.10 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.28 -12.17 -2.89 O2 - O[18O](g) -11.98 -14.87 -2.89 O[18O] + O2(g) -9.06 -11.95 -2.89 O2 + O[18O](g) -11.76 -14.65 -2.89 O[18O] Reaction step 42. @@ -38207,12 +38291,12 @@ Calcite 1.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5885e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.719e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38232,14 +38316,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.492 Adjusted to redox equilibrium + pe = 11.548 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.869e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38254,7 +38338,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.450 -126.449 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.896 -126.895 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38284,12 +38368,12 @@ Ca 2.451e-03 Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.110 0.001 (0) -O(0) 1.381e-12 - O2 6.879e-13 6.891e-13 -12.162 -12.162 0.001 (0) - O[18O] 2.745e-15 2.750e-15 -14.561 -14.561 0.001 (0) + H2 0.000e+00 0.000e+00 -40.222 -40.222 0.001 (0) +O(0) 2.309e-12 + O2 1.150e-12 1.152e-12 -11.939 -11.939 0.001 (0) + O[18O] 4.588e-15 4.596e-15 -14.338 -14.338 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.406 -128.406 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.852 -128.852 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38309,7 +38393,7 @@ O(0) 1.381e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.234 -139.233 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.680 -139.680 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.860e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.639e-16 -15.786 -15.785 0.001 (0) @@ -38337,23 +38421,23 @@ O(0) 1.381e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.751e-15 - O[18O] 2.745e-15 2.750e-15 -14.561 -14.561 0.001 (0) - [18O]2 2.738e-18 2.743e-18 -17.562 -17.562 0.001 (0) +[18O](0) 4.597e-15 + O[18O] 4.588e-15 4.596e-15 -14.338 -14.338 0.001 (0) + [18O]2 4.577e-18 4.585e-18 -17.339 -17.339 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -125.99 -128.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.37 -139.23 -2.86 [14C]H4 + [14C]H4(g) -136.82 -139.68 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.05 -17.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38367,14 +38451,14 @@ O(0) 1.381e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.04 -126.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.05 -11.94 -2.89 O2 + O[18O](g) -11.75 -14.64 -2.89 O[18O] Reaction step 43. @@ -38462,12 +38546,12 @@ Calcite 1.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7719e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7689e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38487,14 +38571,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.549 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.869e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38509,7 +38593,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.463 -126.462 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.906 -126.906 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38539,12 +38623,12 @@ Ca 2.451e-03 Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.114 -40.113 0.001 (0) -O(0) 1.402e-12 - O2 6.984e-13 6.996e-13 -12.156 -12.155 0.001 (0) - O[18O] 2.787e-15 2.792e-15 -14.555 -14.554 0.001 (0) + H2 0.000e+00 0.000e+00 -40.225 -40.224 0.001 (0) +O(0) 2.337e-12 + O2 1.164e-12 1.166e-12 -11.934 -11.933 0.001 (0) + O[18O] 4.644e-15 4.652e-15 -14.333 -14.332 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.419 -128.419 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.863 -128.862 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -38564,7 +38648,7 @@ O(0) 1.402e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.256 -139.255 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.700 -139.699 0.001 (0) [14C](4) 9.535e-16 H[14C]O3- 7.702e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.606e-16 -15.795 -15.794 0.001 (0) @@ -38592,23 +38676,23 @@ O(0) 1.402e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.793e-15 - O[18O] 2.787e-15 2.792e-15 -14.555 -14.554 0.001 (0) - [18O]2 2.780e-18 2.785e-18 -17.556 -17.555 0.001 (0) +[18O](0) 4.654e-15 + O[18O] 4.644e-15 4.652e-15 -14.333 -14.332 0.001 (0) + [18O]2 4.633e-18 4.641e-18 -17.334 -17.333 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.00 -128.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 + [14C]H4(g) -136.84 -139.70 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38622,14 +38706,14 @@ O(0) 1.402e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.16 -2.89 O2 - O[18O](g) -11.96 -14.86 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 44. @@ -38717,12 +38801,12 @@ Calcite 1.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.213e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6521e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7172e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38742,7 +38826,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.495 Adjusted to redox equilibrium + pe = 11.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -38764,7 +38848,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.471 -126.471 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.914 -126.913 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -38794,12 +38878,12 @@ Ca 2.451e-03 Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.116 -40.115 0.001 (0) -O(0) 1.416e-12 - O2 7.054e-13 7.066e-13 -12.152 -12.151 0.001 (0) - O[18O] 2.815e-15 2.819e-15 -14.551 -14.550 0.001 (0) + H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) +O(0) 2.358e-12 + O2 1.174e-12 1.176e-12 -11.930 -11.929 0.001 (0) + O[18O] 4.686e-15 4.694e-15 -14.329 -14.328 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.428 -128.427 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.871 -128.870 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.243e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -38819,7 +38903,7 @@ O(0) 1.416e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.273 -139.273 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.716 -139.715 0.001 (0) [14C](4) 9.348e-16 H[14C]O3- 7.550e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.572e-16 1.574e-16 -15.804 -15.803 0.001 (0) @@ -38847,23 +38931,23 @@ O(0) 1.416e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.820e-15 - O[18O] 2.815e-15 2.819e-15 -14.551 -14.550 0.001 (0) - [18O]2 2.808e-18 2.813e-18 -17.552 -17.551 0.001 (0) +[18O](0) 4.696e-15 + O[18O] 4.686e-15 4.694e-15 -14.329 -14.328 0.001 (0) + [18O]2 4.675e-18 4.683e-18 -17.330 -17.330 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.57 -128.43 -2.86 [13C]H4 + [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -136.41 -139.27 -2.86 [14C]H4 + [14C]H4(g) -136.86 -139.72 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38877,14 +38961,14 @@ O(0) 1.416e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.61 -126.47 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 45. @@ -38972,12 +39056,12 @@ Calcite 2.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2337e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7265e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7213e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38997,7 +39081,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.495 Adjusted to redox equilibrium + pe = 11.551 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -39019,7 +39103,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.466 -126.466 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.916 -126.916 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39049,12 +39133,12 @@ Ca 2.451e-03 Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.115 -40.114 0.001 (0) -O(0) 1.408e-12 - O2 7.014e-13 7.025e-13 -12.154 -12.153 0.001 (0) - O[18O] 2.799e-15 2.803e-15 -14.553 -14.552 0.001 (0) + H2 0.000e+00 0.000e+00 -40.227 -40.227 0.001 (0) +O(0) 2.364e-12 + O2 1.177e-12 1.179e-12 -11.929 -11.928 0.001 (0) + O[18O] 4.698e-15 4.706e-15 -14.328 -14.327 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.423 -128.422 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.873 -128.872 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -39074,7 +39158,7 @@ O(0) 1.408e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.277 -139.276 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.727 -139.726 0.001 (0) [14C](4) 9.167e-16 H[14C]O3- 7.405e-16 6.775e-16 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) @@ -39102,23 +39186,23 @@ O(0) 1.408e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.804e-15 - O[18O] 2.799e-15 2.803e-15 -14.553 -14.552 0.001 (0) - [18O]2 2.792e-18 2.797e-18 -17.554 -17.553 0.001 (0) +[18O](0) 4.708e-15 + O[18O] 4.698e-15 4.706e-15 -14.328 -14.327 0.001 (0) + [18O]2 4.687e-18 4.695e-18 -17.329 -17.328 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 + [14C]H4(g) -136.87 -139.73 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39132,14 +39216,14 @@ O(0) 1.408e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.61 -126.47 -2.86 CH4 + CH4(g) -124.06 -126.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 46. @@ -39227,12 +39311,12 @@ Calcite 2.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2355e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6107e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7411e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39252,7 +39336,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -39274,7 +39358,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.461 -126.460 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.913 -126.913 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39304,12 +39388,12 @@ Ca 2.451e-03 Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.114 -40.113 0.001 (0) -O(0) 1.400e-12 - O2 6.971e-13 6.983e-13 -12.157 -12.156 0.001 (0) - O[18O] 2.782e-15 2.786e-15 -14.556 -14.555 0.001 (0) + H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) +O(0) 2.356e-12 + O2 1.173e-12 1.175e-12 -11.931 -11.930 0.001 (0) + O[18O] 4.681e-15 4.689e-15 -14.330 -14.329 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.418 -128.417 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.870 -128.869 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -39329,7 +39413,7 @@ O(0) 1.400e-12 H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.280 -139.279 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.732 -139.731 0.001 (0) [14C](4) 8.994e-16 H[14C]O3- 7.264e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.515e-16 -15.820 -15.820 0.001 (0) @@ -39357,23 +39441,23 @@ O(0) 1.400e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.787e-15 - O[18O] 2.782e-15 2.786e-15 -14.556 -14.555 0.001 (0) - [18O]2 2.775e-18 2.780e-18 -17.557 -17.556 0.001 (0) +[18O](0) 4.691e-15 + O[18O] 4.681e-15 4.689e-15 -14.330 -14.329 0.001 (0) + [18O]2 4.670e-18 4.678e-18 -17.331 -17.330 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 + [14C]H4(g) -136.87 -139.73 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39387,14 +39471,14 @@ O(0) 1.400e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.16 -2.89 O2 - O[18O](g) -11.96 -14.86 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 47. @@ -39482,12 +39566,12 @@ Calcite 2.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2541e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2169e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7563e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7519e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39507,14 +39591,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.493 Adjusted to redox equilibrium + pe = 11.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.868e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -39529,7 +39613,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.457 -126.456 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.911 -126.910 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39559,12 +39643,12 @@ Ca 2.451e-03 Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.112 -40.112 0.001 (0) -O(0) 1.392e-12 - O2 6.935e-13 6.946e-13 -12.159 -12.158 0.001 (0) - O[18O] 2.767e-15 2.772e-15 -14.558 -14.557 0.001 (0) + H2 0.000e+00 0.000e+00 -40.226 -40.225 0.001 (0) +O(0) 2.348e-12 + O2 1.170e-12 1.171e-12 -11.932 -11.931 0.001 (0) + O[18O] 4.667e-15 4.675e-15 -14.331 -14.330 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.413 -128.412 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.867 -128.866 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -39584,7 +39668,7 @@ O(0) 1.392e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.283 -139.283 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.737 -139.737 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.129e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.487e-16 -15.829 -15.828 0.001 (0) @@ -39612,23 +39696,23 @@ O(0) 1.392e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.773e-15 - O[18O] 2.767e-15 2.772e-15 -14.558 -14.557 0.001 (0) - [18O]2 2.761e-18 2.765e-18 -17.559 -17.558 0.001 (0) +[18O](0) 4.676e-15 + O[18O] 4.667e-15 4.675e-15 -14.331 -14.330 0.001 (0) + [18O]2 4.656e-18 4.663e-18 -17.332 -17.331 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 + [14C]H4(g) -136.88 -139.74 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39642,14 +39726,14 @@ O(0) 1.392e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 48. @@ -39737,12 +39821,12 @@ Calcite 2.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2793e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6613e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.724e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39762,14 +39846,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.492 Adjusted to redox equilibrium + pe = 11.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.867e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -39784,7 +39868,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.450 -126.449 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.907 -126.906 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -39814,12 +39898,12 @@ Ca 2.451e-03 Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.111 -40.110 0.001 (0) -O(0) 1.381e-12 - O2 6.880e-13 6.891e-13 -12.162 -12.162 0.001 (0) - O[18O] 2.745e-15 2.750e-15 -14.561 -14.561 0.001 (0) + H2 0.000e+00 0.000e+00 -40.225 -40.224 0.001 (0) +O(0) 2.337e-12 + O2 1.164e-12 1.166e-12 -11.934 -11.933 0.001 (0) + O[18O] 4.645e-15 4.653e-15 -14.333 -14.332 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.406 -128.405 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.863 -128.862 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -39839,7 +39923,7 @@ O(0) 1.381e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.308e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.285 -139.284 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.741 -139.741 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 6.999e-16 6.404e-16 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) @@ -39867,23 +39951,23 @@ O(0) 1.381e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.751e-15 - O[18O] 2.745e-15 2.750e-15 -14.561 -14.561 0.001 (0) - [18O]2 2.739e-18 2.743e-18 -17.562 -17.562 0.001 (0) +[18O](0) 4.654e-15 + O[18O] 4.645e-15 4.653e-15 -14.333 -14.332 0.001 (0) + [18O]2 4.634e-18 4.641e-18 -17.334 -17.333 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -126.00 -128.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 + [14C]H4(g) -136.88 -139.74 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39897,14 +39981,14 @@ O(0) 1.381e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.07 -40.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 49. @@ -39992,12 +40076,12 @@ Calcite 2.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7126e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7076e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40017,14 +40101,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.495 Adjusted to redox equilibrium + pe = 11.551 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.867e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -40039,7 +40123,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.469 -126.468 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.921 -126.920 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40069,12 +40153,12 @@ Ca 2.451e-03 Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.116 -40.115 0.001 (0) -O(0) 1.413e-12 - O2 7.035e-13 7.046e-13 -12.153 -12.152 0.001 (0) - O[18O] 2.807e-15 2.812e-15 -14.552 -14.551 0.001 (0) + H2 0.000e+00 0.000e+00 -40.228 -40.228 0.001 (0) +O(0) 2.375e-12 + O2 1.183e-12 1.185e-12 -11.927 -11.926 0.001 (0) + O[18O] 4.721e-15 4.728e-15 -14.326 -14.325 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.425 -128.425 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.877 -128.876 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -40094,7 +40178,7 @@ O(0) 1.413e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.312 -139.311 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.763 -139.763 0.001 (0) [14C](4) 8.510e-16 H[14C]O3- 6.874e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.844 -15.844 0.001 (0) @@ -40122,23 +40206,23 @@ O(0) 1.413e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.813e-15 - O[18O] 2.807e-15 2.812e-15 -14.552 -14.551 0.001 (0) - [18O]2 2.800e-18 2.805e-18 -17.553 -17.552 0.001 (0) +[18O](0) 4.730e-15 + O[18O] 4.721e-15 4.728e-15 -14.326 -14.325 0.001 (0) + [18O]2 4.709e-18 4.717e-18 -17.327 -17.326 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.02 -128.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.45 -139.31 -2.86 [14C]H4 + [14C]H4(g) -136.90 -139.76 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40152,14 +40236,14 @@ O(0) 1.413e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.61 -126.47 -2.86 CH4 + CH4(g) -124.06 -126.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -9.03 -11.93 -2.89 O2 + O[18O](g) -11.73 -14.63 -2.89 O[18O] Reaction step 50. @@ -40247,12 +40331,12 @@ Calcite 2.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6315e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40272,14 +40356,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.493 Adjusted to redox equilibrium + pe = 11.551 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -40294,7 +40378,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.455 -126.454 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.915 -126.914 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40324,12 +40408,12 @@ Ca 2.451e-03 Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.112 -40.111 0.001 (0) -O(0) 1.390e-12 - O2 6.923e-13 6.935e-13 -12.160 -12.159 0.001 (0) - O[18O] 2.763e-15 2.767e-15 -14.559 -14.558 0.001 (0) + H2 0.000e+00 0.000e+00 -40.227 -40.226 0.001 (0) +O(0) 2.360e-12 + O2 1.175e-12 1.177e-12 -11.930 -11.929 0.001 (0) + O[18O] 4.690e-15 4.698e-15 -14.329 -14.328 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.412 -128.411 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.871 -128.871 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -40349,7 +40433,7 @@ O(0) 1.390e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.306 -139.305 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.765 -139.765 0.001 (0) [14C](4) 8.360e-16 H[14C]O3- 6.753e-16 6.179e-16 -15.171 -15.209 -0.039 (0) [14C]O2 1.406e-16 1.408e-16 -15.852 -15.851 0.001 (0) @@ -40377,23 +40461,23 @@ O(0) 1.390e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.768e-15 - O[18O] 2.763e-15 2.767e-15 -14.559 -14.558 0.001 (0) - [18O]2 2.756e-18 2.761e-18 -17.560 -17.559 0.001 (0) +[18O](0) 4.699e-15 + O[18O] 4.690e-15 4.698e-15 -14.329 -14.328 0.001 (0) + [18O]2 4.679e-18 4.687e-18 -17.330 -17.329 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.55 -128.41 -2.86 [13C]H4 + [13C]H4(g) -126.01 -128.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -136.44 -139.30 -2.86 [14C]H4 + [14C]H4(g) -136.90 -139.76 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40407,14 +40491,14 @@ O(0) 1.390e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.59 -126.45 -2.86 CH4 + CH4(g) -124.05 -126.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.27 -12.16 -2.89 O2 - O[18O](g) -11.97 -14.86 -2.89 O[18O] + O2(g) -9.04 -11.93 -2.89 O2 + O[18O](g) -11.74 -14.63 -2.89 O[18O] Reaction step 51. @@ -40502,12 +40586,12 @@ Calcite 2.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2621e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8187e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8116e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40527,14 +40611,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.551 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -40549,7 +40633,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.460 -126.459 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.920 -126.920 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40579,12 +40663,12 @@ Ca 2.451e-03 Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.113 -40.113 0.001 (0) -O(0) 1.398e-12 - O2 6.960e-13 6.972e-13 -12.157 -12.157 0.001 (0) - O[18O] 2.777e-15 2.782e-15 -14.556 -14.556 0.001 (0) + H2 0.000e+00 0.000e+00 -40.228 -40.228 0.001 (0) +O(0) 2.375e-12 + O2 1.183e-12 1.185e-12 -11.927 -11.926 0.001 (0) + O[18O] 4.719e-15 4.727e-15 -14.326 -14.325 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.416 -128.415 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.877 -128.876 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -40604,7 +40688,7 @@ O(0) 1.398e-12 H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.318 -139.317 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.778 -139.778 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.636e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.384e-16 -15.860 -15.859 0.001 (0) @@ -40632,23 +40716,23 @@ O(0) 1.398e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.783e-15 - O[18O] 2.777e-15 2.782e-15 -14.556 -14.556 0.001 (0) - [18O]2 2.771e-18 2.775e-18 -17.557 -17.557 0.001 (0) +[18O](0) 4.728e-15 + O[18O] 4.719e-15 4.727e-15 -14.326 -14.325 0.001 (0) + [18O]2 4.708e-18 4.715e-18 -17.327 -17.326 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.02 -128.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -136.46 -139.32 -2.86 [14C]H4 + [14C]H4(g) -136.92 -139.78 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -15.27 -17.56 -2.29 [18O]2 + [18O]2(g) -15.04 -17.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40662,14 +40746,14 @@ O(0) 1.398e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.06 -126.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.16 -2.89 O2 - O[18O](g) -11.96 -14.86 -2.89 O[18O] + O2(g) -9.03 -11.93 -2.89 O2 + O[18O](g) -11.73 -14.63 -2.89 O[18O] Reaction step 52. @@ -40757,12 +40841,12 @@ Calcite 2.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7215e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40782,14 +40866,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.496 Adjusted to redox equilibrium + pe = 11.553 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.867e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -40804,7 +40888,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.482 -126.481 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.936 -126.935 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -40834,12 +40918,12 @@ Ca 2.451e-03 Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.119 -40.118 0.001 (0) -O(0) 1.433e-12 - O2 7.137e-13 7.149e-13 -12.146 -12.146 0.001 (0) - O[18O] 2.848e-15 2.853e-15 -14.545 -14.545 0.001 (0) + H2 0.000e+00 0.000e+00 -40.232 -40.232 0.001 (0) +O(0) 2.417e-12 + O2 1.204e-12 1.206e-12 -11.919 -11.919 0.001 (0) + O[18O] 4.803e-15 4.811e-15 -14.318 -14.318 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.438 -128.437 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.892 -128.891 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -40859,7 +40943,7 @@ O(0) 1.433e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.347 -139.346 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.801 -139.800 0.001 (0) [14C](4) 8.076e-16 H[14C]O3- 6.523e-16 5.969e-16 -15.186 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.866 0.001 (0) @@ -40887,23 +40971,23 @@ O(0) 1.433e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.854e-15 - O[18O] 2.848e-15 2.853e-15 -14.545 -14.545 0.001 (0) - [18O]2 2.841e-18 2.846e-18 -17.547 -17.546 0.001 (0) +[18O](0) 4.813e-15 + O[18O] 4.803e-15 4.811e-15 -14.318 -14.318 0.001 (0) + [18O]2 4.792e-18 4.800e-18 -17.319 -17.319 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.58 -128.44 -2.86 [13C]H4 + [13C]H4(g) -126.03 -128.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.49 -139.35 -2.86 [14C]H4 + [14C]H4(g) -136.94 -139.80 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.03 -17.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40917,14 +41001,14 @@ O(0) 1.433e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.07 -126.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.15 -2.89 O2 - O[18O](g) -11.95 -14.85 -2.89 O[18O] + O2(g) -9.03 -11.92 -2.89 O2 + O[18O](g) -11.73 -14.62 -2.89 O[18O] Reaction step 53. @@ -41012,12 +41096,12 @@ Calcite 2.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2321e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2906e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.776e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7689e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41037,14 +41121,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.496 Adjusted to redox equilibrium + pe = 11.553 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.866e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -41059,7 +41143,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.480 -126.480 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.938 -126.937 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41089,12 +41173,12 @@ Ca 2.451e-03 Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.118 -40.118 0.001 (0) -O(0) 1.431e-12 - O2 7.127e-13 7.139e-13 -12.147 -12.146 0.001 (0) - O[18O] 2.844e-15 2.849e-15 -14.546 -14.545 0.001 (0) + H2 0.000e+00 0.000e+00 -40.233 -40.232 0.001 (0) +O(0) 2.422e-12 + O2 1.206e-12 1.208e-12 -11.919 -11.918 0.001 (0) + O[18O] 4.814e-15 4.822e-15 -14.317 -14.317 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.437 -128.436 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.894 -128.893 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41114,7 +41198,7 @@ O(0) 1.431e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.353 -139.352 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.810 -139.810 0.001 (0) [14C](4) 7.941e-16 H[14C]O3- 6.414e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.874 -15.874 0.001 (0) @@ -41142,23 +41226,23 @@ O(0) 1.431e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.850e-15 - O[18O] 2.844e-15 2.849e-15 -14.546 -14.545 0.001 (0) - [18O]2 2.837e-18 2.842e-18 -17.547 -17.546 0.001 (0) +[18O](0) 4.824e-15 + O[18O] 4.814e-15 4.822e-15 -14.317 -14.317 0.001 (0) + [18O]2 4.802e-18 4.810e-18 -17.319 -17.318 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.58 -128.44 -2.86 [13C]H4 + [13C]H4(g) -126.03 -128.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.49 -139.35 -2.86 [14C]H4 + [14C]H4(g) -136.95 -139.81 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -15.03 -17.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41172,14 +41256,14 @@ O(0) 1.431e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.08 -126.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.15 -2.89 O2 - O[18O](g) -11.95 -14.85 -2.89 O[18O] + O2(g) -9.03 -11.92 -2.89 O2 + O[18O](g) -11.73 -14.62 -2.89 O[18O] Reaction step 54. @@ -41267,12 +41351,12 @@ Calcite 2.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8902e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.813e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41292,14 +41376,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.498 Adjusted to redox equilibrium + pe = 11.555 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.869e-14 + Electrical balance (eq) = 1.864e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41314,7 +41398,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.491 -126.490 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.949 -126.948 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41344,12 +41428,12 @@ Ca 2.451e-03 Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.121 -40.120 0.001 (0) -O(0) 1.449e-12 - O2 7.214e-13 7.226e-13 -12.142 -12.141 0.001 (0) - O[18O] 2.879e-15 2.883e-15 -14.541 -14.540 0.001 (0) + H2 0.000e+00 0.000e+00 -40.236 -40.235 0.001 (0) +O(0) 2.454e-12 + O2 1.222e-12 1.224e-12 -11.913 -11.912 0.001 (0) + O[18O] 4.877e-15 4.885e-15 -14.312 -14.311 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.447 -128.447 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.905 -128.904 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41369,7 +41453,7 @@ O(0) 1.449e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.371 -139.370 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.829 -139.828 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.309e-16 5.772e-16 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) @@ -41397,23 +41481,23 @@ O(0) 1.449e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.884e-15 - O[18O] 2.879e-15 2.883e-15 -14.541 -14.540 0.001 (0) - [18O]2 2.872e-18 2.876e-18 -17.542 -17.541 0.001 (0) +[18O](0) 4.886e-15 + O[18O] 4.877e-15 4.885e-15 -14.312 -14.311 0.001 (0) + [18O]2 4.865e-18 4.873e-18 -17.313 -17.312 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.59 -128.45 -2.86 [13C]H4 + [13C]H4(g) -126.04 -128.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -136.51 -139.37 -2.86 [14C]H4 + [14C]H4(g) -136.97 -139.83 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -15.02 -17.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41427,14 +41511,14 @@ O(0) 1.449e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.63 -126.49 -2.86 CH4 + CH4(g) -124.09 -126.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.08 -40.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -9.02 -11.91 -2.89 O2 + O[18O](g) -11.72 -14.61 -2.89 O[18O] Reaction step 55. @@ -41522,12 +41606,12 @@ Calcite 2.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8193e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8109e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41547,14 +41631,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.556 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.870e-14 + Electrical balance (eq) = 1.865e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41569,7 +41653,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.508 -126.507 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.961 -126.961 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41599,12 +41683,12 @@ Ca 2.451e-03 Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.125 -40.125 0.001 (0) -O(0) 1.477e-12 - O2 7.356e-13 7.368e-13 -12.133 -12.133 0.001 (0) - O[18O] 2.935e-15 2.940e-15 -14.532 -14.532 0.001 (0) + H2 0.000e+00 0.000e+00 -40.239 -40.238 0.001 (0) +O(0) 2.489e-12 + O2 1.240e-12 1.242e-12 -11.907 -11.906 0.001 (0) + O[18O] 4.947e-15 4.955e-15 -14.306 -14.305 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.464 -128.463 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.918 -128.917 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41624,7 +41708,7 @@ O(0) 1.477e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.395 -139.394 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.848 -139.848 0.001 (0) [14C](4) 7.684e-16 H[14C]O3- 6.207e-16 5.679e-16 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) @@ -41652,23 +41736,23 @@ O(0) 1.477e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.941e-15 - O[18O] 2.935e-15 2.940e-15 -14.532 -14.532 0.001 (0) - [18O]2 2.928e-18 2.933e-18 -17.533 -17.533 0.001 (0) +[18O](0) 4.957e-15 + O[18O] 4.947e-15 4.955e-15 -14.306 -14.305 0.001 (0) + [18O]2 4.935e-18 4.944e-18 -17.307 -17.306 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -136.53 -139.39 -2.86 [14C]H4 + [14C]H4(g) -136.99 -139.85 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.02 -17.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41682,14 +41766,14 @@ O(0) 1.477e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.10 -126.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.01 -11.91 -2.89 O2 + O[18O](g) -11.71 -14.61 -2.89 O[18O] Reaction step 56. @@ -41777,12 +41861,12 @@ Calcite 2.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.785e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7762e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41802,14 +41886,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.557 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.864e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41824,7 +41908,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.507 -126.506 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.963 -126.962 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -41854,12 +41938,12 @@ Ca 2.451e-03 Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.125 -40.124 0.001 (0) -O(0) 1.476e-12 - O2 7.348e-13 7.360e-13 -12.134 -12.133 0.001 (0) - O[18O] 2.932e-15 2.937e-15 -14.533 -14.532 0.001 (0) + H2 0.000e+00 0.000e+00 -40.239 -40.238 0.001 (0) +O(0) 2.495e-12 + O2 1.243e-12 1.245e-12 -11.906 -11.905 0.001 (0) + O[18O] 4.958e-15 4.966e-15 -14.305 -14.304 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.463 -128.463 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.919 -128.919 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41879,7 +41963,7 @@ O(0) 1.476e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.401 -139.400 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.857 -139.856 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.108e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.274e-16 -15.896 -15.895 0.001 (0) @@ -41907,23 +41991,23 @@ O(0) 1.476e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.938e-15 - O[18O] 2.932e-15 2.937e-15 -14.533 -14.532 0.001 (0) - [18O]2 2.925e-18 2.930e-18 -17.534 -17.533 0.001 (0) +[18O](0) 4.968e-15 + O[18O] 4.958e-15 4.966e-15 -14.305 -14.304 0.001 (0) + [18O]2 4.946e-18 4.954e-18 -17.306 -17.305 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -136.54 -139.40 -2.86 [14C]H4 + [14C]H4(g) -137.00 -139.86 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.01 -17.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41937,14 +42021,14 @@ O(0) 1.476e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.10 -126.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.01 -11.90 -2.89 O2 + O[18O](g) -11.71 -14.60 -2.89 O[18O] Reaction step 57. @@ -42032,12 +42116,12 @@ Calcite 2.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8738e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6607e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42057,14 +42141,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.557 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.868e-14 + Electrical balance (eq) = 1.860e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42079,7 +42163,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.510 -126.509 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.967 -126.966 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42109,12 +42193,12 @@ Ca 2.451e-03 Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.126 -40.125 0.001 (0) -O(0) 1.480e-12 - O2 7.370e-13 7.382e-13 -12.133 -12.132 0.001 (0) - O[18O] 2.941e-15 2.946e-15 -14.532 -14.531 0.001 (0) + H2 0.000e+00 0.000e+00 -40.240 -40.239 0.001 (0) +O(0) 2.506e-12 + O2 1.248e-12 1.250e-12 -11.904 -11.903 0.001 (0) + O[18O] 4.981e-15 4.989e-15 -14.303 -14.302 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.466 -128.465 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.923 -128.923 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42134,7 +42218,7 @@ O(0) 1.480e-12 H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.410 -139.410 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.868 -139.867 0.001 (0) [14C](4) 7.443e-16 H[14C]O3- 6.012e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.252e-16 1.254e-16 -15.903 -15.902 0.001 (0) @@ -42162,23 +42246,23 @@ O(0) 1.480e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.947e-15 - O[18O] 2.941e-15 2.946e-15 -14.532 -14.531 0.001 (0) - [18O]2 2.934e-18 2.939e-18 -17.533 -17.532 0.001 (0) +[18O](0) 4.991e-15 + O[18O] 4.981e-15 4.989e-15 -14.303 -14.302 0.001 (0) + [18O]2 4.969e-18 4.977e-18 -17.304 -17.303 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.61 -128.47 -2.86 [13C]H4 + [13C]H4(g) -126.06 -128.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -136.55 -139.41 -2.86 [14C]H4 + [14C]H4(g) -137.01 -139.87 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.01 -17.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42192,14 +42276,14 @@ O(0) 1.480e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.11 -126.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.01 -11.90 -2.89 O2 + O[18O](g) -11.71 -14.60 -2.89 O[18O] Reaction step 58. @@ -42287,12 +42371,12 @@ Calcite 2.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2297e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6298e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6874e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42312,14 +42396,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.501 Adjusted to redox equilibrium + pe = 11.558 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.862e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42334,7 +42418,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.517 -126.516 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.971 -126.971 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42364,12 +42448,12 @@ Ca 2.451e-03 Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.127 -40.127 0.001 (0) -O(0) 1.492e-12 - O2 7.430e-13 7.442e-13 -12.129 -12.128 0.001 (0) - O[18O] 2.965e-15 2.970e-15 -14.528 -14.527 0.001 (0) + H2 0.000e+00 0.000e+00 -40.241 -40.240 0.001 (0) +O(0) 2.518e-12 + O2 1.254e-12 1.256e-12 -11.902 -11.901 0.001 (0) + O[18O] 5.005e-15 5.013e-15 -14.301 -14.300 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.473 -128.472 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.928 -128.927 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42389,7 +42473,7 @@ O(0) 1.492e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.424 -139.423 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.879 -139.878 0.001 (0) [14C](4) 7.328e-16 H[14C]O3- 5.919e-16 5.416e-16 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) @@ -42417,23 +42501,23 @@ O(0) 1.492e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.971e-15 - O[18O] 2.965e-15 2.970e-15 -14.528 -14.527 0.001 (0) - [18O]2 2.958e-18 2.962e-18 -17.529 -17.528 0.001 (0) +[18O](0) 5.015e-15 + O[18O] 5.005e-15 5.013e-15 -14.301 -14.300 0.001 (0) + [18O]2 4.993e-18 5.001e-18 -17.302 -17.301 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.61 -128.47 -2.86 [13C]H4 + [13C]H4(g) -126.07 -128.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -136.56 -139.42 -2.86 [14C]H4 + [14C]H4(g) -137.02 -139.88 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -15.01 -17.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42447,14 +42531,14 @@ O(0) 1.492e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.66 -126.52 -2.86 CH4 + CH4(g) -124.11 -126.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -9.01 -11.90 -2.89 O2 + O[18O](g) -11.71 -14.60 -2.89 O[18O] Reaction step 59. @@ -42542,12 +42626,12 @@ Calcite 2.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.555e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5468e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42567,14 +42651,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.502 Adjusted to redox equilibrium + pe = 11.559 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.860e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42589,7 +42673,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.529 -126.528 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.979 -126.978 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42619,12 +42703,12 @@ Ca 2.451e-03 Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.130 -40.130 0.001 (0) -O(0) 1.513e-12 - O2 7.534e-13 7.546e-13 -12.123 -12.122 0.001 (0) - O[18O] 3.006e-15 3.011e-15 -14.522 -14.521 0.001 (0) + H2 0.000e+00 0.000e+00 -40.243 -40.242 0.001 (0) +O(0) 2.539e-12 + O2 1.265e-12 1.267e-12 -11.898 -11.897 0.001 (0) + O[18O] 5.046e-15 5.055e-15 -14.297 -14.296 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.485 -128.484 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.935 -128.934 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42644,7 +42728,7 @@ O(0) 1.513e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.443 -139.442 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.893 -139.892 0.001 (0) [14C](4) 7.217e-16 H[14C]O3- 5.829e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.214e-16 1.216e-16 -15.916 -15.915 0.001 (0) @@ -42672,23 +42756,23 @@ O(0) 1.513e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.012e-15 - O[18O] 3.006e-15 3.011e-15 -14.522 -14.521 0.001 (0) - [18O]2 2.999e-18 3.004e-18 -17.523 -17.522 0.001 (0) +[18O](0) 5.056e-15 + O[18O] 5.046e-15 5.055e-15 -14.297 -14.296 0.001 (0) + [18O]2 5.034e-18 5.042e-18 -17.298 -17.297 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.62 -128.48 -2.86 [13C]H4 + [13C]H4(g) -126.07 -128.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -136.58 -139.44 -2.86 [14C]H4 + [14C]H4(g) -137.03 -139.89 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -15.01 -17.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42702,14 +42786,14 @@ O(0) 1.513e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.67 -126.53 -2.86 CH4 + CH4(g) -124.12 -126.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.12 -2.89 O2 - O[18O](g) -11.93 -14.82 -2.89 O[18O] + O2(g) -9.00 -11.90 -2.89 O2 + O[18O](g) -11.70 -14.60 -2.89 O[18O] Reaction step 60. @@ -42797,12 +42881,12 @@ Calcite 2.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2888e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2473e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8182e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7402e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42822,14 +42906,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.503 Adjusted to redox equilibrium + pe = 11.559 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42844,7 +42928,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.531 -126.530 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.982 -126.981 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -42874,12 +42958,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.131 -40.130 0.001 (0) -O(0) 1.516e-12 - O2 7.552e-13 7.564e-13 -12.122 -12.121 0.001 (0) - O[18O] 3.013e-15 3.018e-15 -14.521 -14.520 0.001 (0) + H2 0.000e+00 0.000e+00 -40.244 -40.243 0.001 (0) +O(0) 2.550e-12 + O2 1.270e-12 1.272e-12 -11.896 -11.895 0.001 (0) + O[18O] 5.068e-15 5.076e-15 -14.295 -14.294 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.487 -128.486 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.938 -128.938 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -42899,7 +42983,7 @@ O(0) 1.516e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.452 -139.451 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.903 -139.902 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.742e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.922 -15.922 0.001 (0) @@ -42927,23 +43011,23 @@ O(0) 1.516e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.019e-15 - O[18O] 3.013e-15 3.018e-15 -14.521 -14.520 0.001 (0) - [18O]2 3.006e-18 3.011e-18 -17.522 -17.521 0.001 (0) +[18O](0) 5.078e-15 + O[18O] 5.068e-15 5.076e-15 -14.295 -14.294 0.001 (0) + [18O]2 5.055e-18 5.064e-18 -17.296 -17.296 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.63 -128.49 -2.86 [13C]H4 + [13C]H4(g) -126.08 -128.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -136.59 -139.45 -2.86 [14C]H4 + [14C]H4(g) -137.04 -139.90 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -15.01 -17.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42957,14 +43041,14 @@ O(0) 1.516e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.67 -126.53 -2.86 CH4 + CH4(g) -124.12 -126.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.12 -2.89 O2 - O[18O](g) -11.93 -14.82 -2.89 O[18O] + O2(g) -9.00 -11.90 -2.89 O2 + O[18O](g) -11.70 -14.60 -2.89 O[18O] Reaction step 61. @@ -43052,12 +43136,12 @@ Calcite 2.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.273e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.828e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8198e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43077,14 +43161,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.502 Adjusted to redox equilibrium + pe = 11.559 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.867e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43099,7 +43183,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.524 -126.523 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.981 -126.980 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43129,12 +43213,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.129 -40.129 0.001 (0) -O(0) 1.505e-12 - O2 7.494e-13 7.507e-13 -12.125 -12.125 0.001 (0) - O[18O] 2.990e-15 2.995e-15 -14.524 -14.524 0.001 (0) + H2 0.000e+00 0.000e+00 -40.243 -40.243 0.001 (0) +O(0) 2.546e-12 + O2 1.268e-12 1.270e-12 -11.897 -11.896 0.001 (0) + O[18O] 5.059e-15 5.067e-15 -14.296 -14.295 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.480 -128.480 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.937 -128.936 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43154,7 +43238,7 @@ O(0) 1.505e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.451 -139.451 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.908 -139.907 0.001 (0) [14C](4) 7.004e-16 H[14C]O3- 5.657e-16 5.176e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.178e-16 1.180e-16 -15.929 -15.928 0.001 (0) @@ -43182,23 +43266,23 @@ O(0) 1.505e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.996e-15 - O[18O] 2.990e-15 2.995e-15 -14.524 -14.524 0.001 (0) - [18O]2 2.983e-18 2.988e-18 -17.525 -17.525 0.001 (0) +[18O](0) 5.069e-15 + O[18O] 5.059e-15 5.067e-15 -14.296 -14.295 0.001 (0) + [18O]2 5.047e-18 5.055e-18 -17.297 -17.296 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.62 -128.48 -2.86 [13C]H4 + [13C]H4(g) -126.08 -128.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.59 -139.45 -2.86 [14C]H4 + [14C]H4(g) -137.05 -139.91 -2.86 [14C]H4 [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -15.01 -17.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43212,14 +43296,14 @@ O(0) 1.505e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.66 -126.52 -2.86 CH4 + CH4(g) -124.12 -126.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.09 -40.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.12 -2.89 O2 - O[18O](g) -11.93 -14.82 -2.89 O[18O] + O2(g) -9.00 -11.90 -2.89 O2 + O[18O](g) -11.70 -14.60 -2.89 O[18O] Reaction step 62. @@ -43307,12 +43391,12 @@ Calcite 2.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2287e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6241e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43332,14 +43416,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.504 Adjusted to redox equilibrium + pe = 11.561 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.866e-14 + Electrical balance (eq) = 1.859e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43354,7 +43438,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.543 -126.542 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.997 -126.996 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43384,12 +43468,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.134 -40.133 0.001 (0) -O(0) 1.538e-12 - O2 7.657e-13 7.670e-13 -12.116 -12.115 0.001 (0) - O[18O] 3.056e-15 3.061e-15 -14.515 -14.514 0.001 (0) + H2 0.000e+00 0.000e+00 -40.247 -40.247 0.001 (0) +O(0) 2.593e-12 + O2 1.291e-12 1.293e-12 -11.889 -11.888 0.001 (0) + O[18O] 5.152e-15 5.161e-15 -14.288 -14.287 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.499 -128.498 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.953 -128.952 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43409,7 +43493,7 @@ O(0) 1.538e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.476 -139.476 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.930 -139.929 0.001 (0) [14C](4) 6.902e-16 H[14C]O3- 5.575e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.161e-16 1.163e-16 -15.935 -15.935 0.001 (0) @@ -43437,23 +43521,23 @@ O(0) 1.538e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.062e-15 - O[18O] 3.056e-15 3.061e-15 -14.515 -14.514 0.001 (0) - [18O]2 3.048e-18 3.053e-18 -17.516 -17.515 0.001 (0) +[18O](0) 5.163e-15 + O[18O] 5.152e-15 5.161e-15 -14.288 -14.287 0.001 (0) + [18O]2 5.140e-18 5.148e-18 -17.289 -17.288 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.64 -128.50 -2.86 [13C]H4 + [13C]H4(g) -126.09 -128.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.62 -139.48 -2.86 [14C]H4 + [14C]H4(g) -137.07 -139.93 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.52 -2.29 [18O]2 + [18O]2(g) -15.00 -17.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43467,14 +43551,14 @@ O(0) 1.538e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.68 -126.54 -2.86 CH4 + CH4(g) -124.14 -127.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.12 -2.89 O2 - O[18O](g) -11.92 -14.82 -2.89 O[18O] + O2(g) -9.00 -11.89 -2.89 O2 + O[18O](g) -11.70 -14.59 -2.89 O[18O] Reaction step 63. @@ -43562,12 +43646,12 @@ Calcite 2.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2627e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.221e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7113e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7009e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43587,14 +43671,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.503 Adjusted to redox equilibrium + pe = 11.560 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.864e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43609,7 +43693,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.531 -126.531 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.992 -126.992 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43639,12 +43723,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.131 -40.130 0.001 (0) -O(0) 1.518e-12 - O2 7.558e-13 7.571e-13 -12.122 -12.121 0.001 (0) - O[18O] 3.016e-15 3.021e-15 -14.521 -14.520 0.001 (0) + H2 0.000e+00 0.000e+00 -40.246 -40.246 0.001 (0) +O(0) 2.580e-12 + O2 1.285e-12 1.287e-12 -11.891 -11.890 0.001 (0) + O[18O] 5.127e-15 5.135e-15 -14.290 -14.289 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.488 -128.487 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.948 -128.948 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43664,7 +43748,7 @@ O(0) 1.518e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.471 -139.471 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.932 -139.931 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.495e-16 5.028e-16 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) @@ -43692,23 +43776,23 @@ O(0) 1.518e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.022e-15 - O[18O] 3.016e-15 3.021e-15 -14.521 -14.520 0.001 (0) - [18O]2 3.009e-18 3.014e-18 -17.522 -17.521 0.001 (0) +[18O](0) 5.137e-15 + O[18O] 5.127e-15 5.135e-15 -14.290 -14.289 0.001 (0) + [18O]2 5.115e-18 5.123e-18 -17.291 -17.290 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.63 -128.49 -2.86 [13C]H4 + [13C]H4(g) -126.09 -128.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -136.61 -139.47 -2.86 [14C]H4 + [14C]H4(g) -137.07 -139.93 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -15.00 -17.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43722,14 +43806,14 @@ O(0) 1.518e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.67 -126.53 -2.86 CH4 + CH4(g) -124.13 -126.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.12 -2.89 O2 - O[18O](g) -11.93 -14.82 -2.89 O[18O] + O2(g) -9.00 -11.89 -2.89 O2 + O[18O](g) -11.70 -14.59 -2.89 O[18O] Reaction step 64. @@ -43817,12 +43901,12 @@ Calcite 2.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7197e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7104e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43842,14 +43926,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.504 Adjusted to redox equilibrium + pe = 11.561 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.861e-14 + Electrical balance (eq) = 1.859e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43864,7 +43948,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.541 -126.540 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.000 -126.999 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -43894,12 +43978,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.133 -40.133 0.001 (0) -O(0) 1.534e-12 - O2 7.639e-13 7.652e-13 -12.117 -12.116 0.001 (0) - O[18O] 3.048e-15 3.053e-15 -14.516 -14.515 0.001 (0) + H2 0.000e+00 0.000e+00 -40.248 -40.248 0.001 (0) +O(0) 2.603e-12 + O2 1.296e-12 1.299e-12 -11.887 -11.887 0.001 (0) + O[18O] 5.173e-15 5.182e-15 -14.286 -14.286 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.497 -128.496 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.956 -128.956 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -43919,7 +44003,7 @@ O(0) 1.534e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.487 -139.486 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.946 -139.945 0.001 (0) [14C](4) 6.707e-16 H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.128e-16 1.130e-16 -15.948 -15.947 0.001 (0) @@ -43947,23 +44031,23 @@ O(0) 1.534e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.055e-15 - O[18O] 3.048e-15 3.053e-15 -14.516 -14.515 0.001 (0) - [18O]2 3.041e-18 3.046e-18 -17.517 -17.516 0.001 (0) +[18O](0) 5.184e-15 + O[18O] 5.173e-15 5.182e-15 -14.286 -14.286 0.001 (0) + [18O]2 5.161e-18 5.169e-18 -17.287 -17.287 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.64 -128.50 -2.86 [13C]H4 + [13C]H4(g) -126.10 -128.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.63 -139.49 -2.86 [14C]H4 + [14C]H4(g) -137.09 -139.95 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -15.00 -17.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43977,14 +44061,14 @@ O(0) 1.534e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.68 -126.54 -2.86 CH4 + CH4(g) -124.14 -127.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.12 -2.89 O2 - O[18O](g) -11.92 -14.82 -2.89 O[18O] + O2(g) -8.99 -11.89 -2.89 O2 + O[18O](g) -11.69 -14.59 -2.89 O[18O] Reaction step 65. @@ -44072,12 +44156,12 @@ Calcite 3.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2549e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6822e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44097,7 +44181,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.505 Adjusted to redox equilibrium + pe = 11.562 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -44119,7 +44203,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.552 -126.551 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.009 -127.008 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44149,12 +44233,12 @@ Ca 2.451e-03 Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.136 -40.136 0.001 (0) -O(0) 1.554e-12 - O2 7.739e-13 7.751e-13 -12.111 -12.111 0.001 (0) - O[18O] 3.088e-15 3.093e-15 -14.510 -14.510 0.001 (0) + H2 0.000e+00 0.000e+00 -40.251 -40.250 0.001 (0) +O(0) 2.630e-12 + O2 1.310e-12 1.312e-12 -11.883 -11.882 0.001 (0) + O[18O] 5.227e-15 5.236e-15 -14.282 -14.281 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.508 -128.507 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.965 -128.965 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44174,7 +44258,7 @@ O(0) 1.554e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.504 -139.503 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.961 -139.961 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.342e-16 4.888e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) @@ -44202,23 +44286,23 @@ O(0) 1.554e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.094e-15 - O[18O] 3.088e-15 3.093e-15 -14.510 -14.510 0.001 (0) - [18O]2 3.081e-18 3.086e-18 -17.511 -17.511 0.001 (0) +[18O](0) 5.238e-15 + O[18O] 5.227e-15 5.236e-15 -14.282 -14.281 0.001 (0) + [18O]2 5.215e-18 5.223e-18 -17.283 -17.282 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.65 -128.51 -2.86 [13C]H4 + [13C]H4(g) -126.10 -128.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.64 -139.50 -2.86 [14C]H4 + [14C]H4(g) -137.10 -139.96 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.99 -17.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44232,14 +44316,14 @@ O(0) 1.554e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.69 -126.55 -2.86 CH4 + CH4(g) -124.15 -127.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.11 -2.89 O2 - O[18O](g) -11.92 -14.81 -2.89 O[18O] + O2(g) -8.99 -11.88 -2.89 O2 + O[18O](g) -11.69 -14.58 -2.89 O[18O] Reaction step 66. @@ -44327,12 +44411,12 @@ Calcite 3.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2339e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7965e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7193e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44352,14 +44436,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.563 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.858e-14 + Electrical balance (eq) = 1.861e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44374,7 +44458,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.563 -126.562 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.018 -127.017 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44404,12 +44488,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.139 -40.138 0.001 (0) -O(0) 1.574e-12 - O2 7.839e-13 7.852e-13 -12.106 -12.105 0.001 (0) - O[18O] 3.128e-15 3.133e-15 -14.505 -14.504 0.001 (0) + H2 0.000e+00 0.000e+00 -40.253 -40.252 0.001 (0) +O(0) 2.658e-12 + O2 1.324e-12 1.326e-12 -11.878 -11.878 0.001 (0) + O[18O] 5.282e-15 5.290e-15 -14.277 -14.277 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.519 -128.519 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.974 -128.974 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44429,7 +44513,7 @@ O(0) 1.574e-12 H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.521 -139.521 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.976 -139.976 0.001 (0) [14C](4) 6.523e-16 H[14C]O3- 5.269e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.099e-16 -15.960 -15.959 0.001 (0) @@ -44457,23 +44541,23 @@ O(0) 1.574e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.134e-15 - O[18O] 3.128e-15 3.133e-15 -14.505 -14.504 0.001 (0) - [18O]2 3.121e-18 3.126e-18 -17.506 -17.505 0.001 (0) +[18O](0) 5.292e-15 + O[18O] 5.282e-15 5.290e-15 -14.277 -14.277 0.001 (0) + [18O]2 5.269e-18 5.278e-18 -17.278 -17.278 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.66 -128.52 -2.86 [13C]H4 + [13C]H4(g) -126.11 -128.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -136.66 -139.52 -2.86 [14C]H4 + [14C]H4(g) -137.12 -139.98 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.51 -2.29 [18O]2 + [18O]2(g) -14.99 -17.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44487,14 +44571,14 @@ O(0) 1.574e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.70 -126.56 -2.86 CH4 + CH4(g) -124.16 -127.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.11 -2.89 O2 - O[18O](g) -11.91 -14.81 -2.89 O[18O] + O2(g) -8.99 -11.88 -2.89 O2 + O[18O](g) -11.69 -14.58 -2.89 O[18O] Reaction step 67. @@ -44582,12 +44666,12 @@ Calcite 3.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2601e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2836e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7415e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7985e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44607,7 +44691,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.505 Adjusted to redox equilibrium + pe = 11.562 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -44629,7 +44713,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.549 -126.548 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.010 -127.009 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44659,12 +44743,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.135 -40.135 0.001 (0) -O(0) 1.548e-12 - O2 7.710e-13 7.723e-13 -12.113 -12.112 0.001 (0) - O[18O] 3.077e-15 3.082e-15 -14.512 -14.511 0.001 (0) + H2 0.000e+00 0.000e+00 -40.251 -40.250 0.001 (0) +O(0) 2.632e-12 + O2 1.311e-12 1.313e-12 -11.882 -11.882 0.001 (0) + O[18O] 5.230e-15 5.239e-15 -14.281 -14.281 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.505 -128.504 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.966 -128.965 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44684,7 +44768,7 @@ O(0) 1.548e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.513 -139.512 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.974 -139.973 0.001 (0) [14C](4) 6.435e-16 H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-16 1.084e-16 -15.966 -15.965 0.001 (0) @@ -44712,23 +44796,23 @@ O(0) 1.548e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.083e-15 - O[18O] 3.077e-15 3.082e-15 -14.512 -14.511 0.001 (0) - [18O]2 3.069e-18 3.074e-18 -17.513 -17.512 0.001 (0) +[18O](0) 5.241e-15 + O[18O] 5.230e-15 5.239e-15 -14.281 -14.281 0.001 (0) + [18O]2 5.218e-18 5.226e-18 -17.283 -17.282 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.64 -128.50 -2.86 [13C]H4 + [13C]H4(g) -126.11 -128.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.65 -139.51 -2.86 [14C]H4 + [14C]H4(g) -137.11 -139.97 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.99 -17.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44742,14 +44826,14 @@ O(0) 1.548e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.69 -126.55 -2.86 CH4 + CH4(g) -124.15 -127.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.11 -2.89 O2 - O[18O](g) -11.92 -14.81 -2.89 O[18O] + O2(g) -8.99 -11.88 -2.89 O2 + O[18O](g) -11.69 -14.58 -2.89 O[18O] Reaction step 68. @@ -44837,12 +44921,12 @@ Calcite 3.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8363e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7578e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44862,14 +44946,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.564 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44884,7 +44968,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.563 -126.562 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.020 -127.019 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -44914,12 +44998,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.139 -40.138 0.001 (0) -O(0) 1.573e-12 - O2 7.834e-13 7.847e-13 -12.106 -12.105 0.001 (0) - O[18O] 3.126e-15 3.131e-15 -14.505 -14.504 0.001 (0) + H2 0.000e+00 0.000e+00 -40.253 -40.253 0.001 (0) +O(0) 2.664e-12 + O2 1.327e-12 1.329e-12 -11.877 -11.877 0.001 (0) + O[18O] 5.294e-15 5.302e-15 -14.276 -14.276 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.519 -128.518 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.976 -128.975 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -44939,7 +45023,7 @@ O(0) 1.573e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.532 -139.532 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.990 -139.989 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.128e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.068e-16 1.069e-16 -15.972 -15.971 0.001 (0) @@ -44967,23 +45051,23 @@ O(0) 1.573e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.132e-15 - O[18O] 3.126e-15 3.131e-15 -14.505 -14.504 0.001 (0) - [18O]2 3.118e-18 3.124e-18 -17.506 -17.505 0.001 (0) +[18O](0) 5.304e-15 + O[18O] 5.294e-15 5.302e-15 -14.276 -14.276 0.001 (0) + [18O]2 5.281e-18 5.290e-18 -17.277 -17.277 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.66 -128.52 -2.86 [13C]H4 + [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.67 -139.53 -2.86 [14C]H4 + [14C]H4(g) -137.13 -139.99 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.99 -17.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44997,14 +45081,14 @@ O(0) 1.573e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.70 -126.56 -2.86 CH4 + CH4(g) -124.16 -127.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.11 -2.89 O2 - O[18O](g) -11.91 -14.81 -2.89 O[18O] + O2(g) -8.98 -11.88 -2.89 O2 + O[18O](g) -11.68 -14.58 -2.89 O[18O] Reaction step 69. @@ -45092,12 +45176,12 @@ Calcite 3.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2553e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2788e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6405e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45117,14 +45201,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.509 Adjusted to redox equilibrium + pe = 11.565 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45139,7 +45223,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.579 -126.578 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.030 -127.029 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45169,12 +45253,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.143 -40.142 0.001 (0) -O(0) 1.602e-12 - O2 7.981e-13 7.994e-13 -12.098 -12.097 0.001 (0) - O[18O] 3.185e-15 3.190e-15 -14.497 -14.496 0.001 (0) + H2 0.000e+00 0.000e+00 -40.256 -40.255 0.001 (0) +O(0) 2.693e-12 + O2 1.341e-12 1.343e-12 -11.872 -11.872 0.001 (0) + O[18O] 5.352e-15 5.361e-15 -14.271 -14.271 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.535 -128.534 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.986 -128.985 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45194,7 +45278,7 @@ O(0) 1.602e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.554 -139.554 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.005 -140.005 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.060e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.977 -15.977 0.001 (0) @@ -45222,23 +45306,23 @@ O(0) 1.602e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.191e-15 - O[18O] 3.185e-15 3.190e-15 -14.497 -14.496 0.001 (0) - [18O]2 3.177e-18 3.182e-18 -17.498 -17.497 0.001 (0) +[18O](0) 5.363e-15 + O[18O] 5.352e-15 5.361e-15 -14.271 -14.271 0.001 (0) + [18O]2 5.339e-18 5.348e-18 -17.273 -17.272 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.67 -128.53 -2.86 [13C]H4 + [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.69 -139.55 -2.86 [14C]H4 + [14C]H4(g) -137.14 -140.00 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45252,14 +45336,14 @@ O(0) 1.602e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.72 -126.58 -2.86 CH4 + CH4(g) -124.17 -127.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.10 -2.89 O2 - O[18O](g) -11.90 -14.80 -2.89 O[18O] + O2(g) -8.98 -11.87 -2.89 O2 + O[18O](g) -11.68 -14.57 -2.89 O[18O] Reaction step 70. @@ -45347,12 +45431,12 @@ Calcite 3.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.248e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7746e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6948e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45372,14 +45456,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.510 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.860e-14 + Electrical balance (eq) = 1.856e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45394,7 +45478,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.588 -126.587 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.035 -127.034 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45424,12 +45508,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.145 -40.145 0.001 (0) -O(0) 1.620e-12 - O2 8.066e-13 8.080e-13 -12.093 -12.093 0.001 (0) - O[18O] 3.219e-15 3.224e-15 -14.492 -14.492 0.001 (0) + H2 0.000e+00 0.000e+00 -40.257 -40.256 0.001 (0) +O(0) 2.710e-12 + O2 1.350e-12 1.352e-12 -11.870 -11.869 0.001 (0) + O[18O] 5.386e-15 5.395e-15 -14.269 -14.268 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.544 -128.543 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.991 -128.991 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45449,7 +45533,7 @@ O(0) 1.620e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.569 -139.569 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.017 -140.016 0.001 (0) [14C](4) 6.183e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.302 -15.340 -0.039 (0) [14C]O2 1.040e-16 1.041e-16 -15.983 -15.982 0.001 (0) @@ -45477,23 +45561,23 @@ O(0) 1.620e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.225e-15 - O[18O] 3.219e-15 3.224e-15 -14.492 -14.492 0.001 (0) - [18O]2 3.211e-18 3.216e-18 -17.493 -17.493 0.001 (0) +[18O](0) 5.397e-15 + O[18O] 5.386e-15 5.395e-15 -14.269 -14.268 0.001 (0) + [18O]2 5.373e-18 5.382e-18 -17.270 -17.269 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.68 -128.54 -2.86 [13C]H4 + [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.71 -139.57 -2.86 [14C]H4 + [14C]H4(g) -137.16 -140.02 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45507,14 +45591,14 @@ O(0) 1.620e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.73 -126.59 -2.86 CH4 + CH4(g) -124.17 -127.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.09 -2.89 O2 - O[18O](g) -11.90 -14.79 -2.89 O[18O] + O2(g) -8.98 -11.87 -2.89 O2 + O[18O](g) -11.68 -14.57 -2.89 O[18O] Reaction step 71. @@ -45602,12 +45686,12 @@ Calcite 3.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2199e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.276e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.776e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45627,14 +45711,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.511 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 + Electrical balance (eq) = 1.856e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45649,7 +45733,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.597 -126.596 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.043 -127.042 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45679,12 +45763,12 @@ Ca 2.451e-03 Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.147 -40.147 0.001 (0) -O(0) 1.636e-12 - O2 8.148e-13 8.161e-13 -12.089 -12.088 0.001 (0) - O[18O] 3.251e-15 3.257e-15 -14.488 -14.487 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) +O(0) 2.734e-12 + O2 1.362e-12 1.364e-12 -11.866 -11.865 0.001 (0) + O[18O] 5.433e-15 5.442e-15 -14.265 -14.264 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.553 -128.552 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.999 -128.998 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45704,7 +45788,7 @@ O(0) 1.636e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.584 -139.583 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.030 -140.029 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.930e-16 4.511e-16 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) @@ -45732,23 +45816,23 @@ O(0) 1.636e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.258e-15 - O[18O] 3.251e-15 3.257e-15 -14.488 -14.487 0.001 (0) - [18O]2 3.243e-18 3.249e-18 -17.489 -17.488 0.001 (0) +[18O](0) 5.444e-15 + O[18O] 5.433e-15 5.442e-15 -14.265 -14.264 0.001 (0) + [18O]2 5.420e-18 5.429e-18 -17.266 -17.265 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.69 -128.55 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.72 -139.58 -2.86 [14C]H4 + [14C]H4(g) -137.17 -140.03 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.97 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45762,14 +45846,14 @@ O(0) 1.636e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.74 -126.60 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.09 -2.89 O2 - O[18O](g) -11.90 -14.79 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] Reaction step 72. @@ -45857,12 +45941,12 @@ Calcite 3.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2673e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5039e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4274e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45882,14 +45966,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.511 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.859e-14 + Electrical balance (eq) = 1.856e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45904,7 +45988,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.600 -126.599 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.045 -127.044 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -45934,12 +46018,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.148 -40.148 0.001 (0) -O(0) 1.642e-12 - O2 8.177e-13 8.190e-13 -12.087 -12.087 0.001 (0) - O[18O] 3.263e-15 3.268e-15 -14.486 -14.486 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) +O(0) 2.740e-12 + O2 1.364e-12 1.367e-12 -11.865 -11.864 0.001 (0) + O[18O] 5.445e-15 5.454e-15 -14.264 -14.263 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.556 -128.555 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.001 -129.000 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45959,7 +46043,7 @@ O(0) 1.642e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.592 -139.592 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.037 -140.036 0.001 (0) [14C](4) 6.027e-16 H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) @@ -45987,23 +46071,23 @@ O(0) 1.642e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.269e-15 - O[18O] 3.263e-15 3.268e-15 -14.486 -14.486 0.001 (0) - [18O]2 3.255e-18 3.260e-18 -17.487 -17.487 0.001 (0) +[18O](0) 5.456e-15 + O[18O] 5.445e-15 5.454e-15 -14.264 -14.263 0.001 (0) + [18O]2 5.432e-18 5.441e-18 -17.265 -17.264 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.70 -128.56 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.73 -139.59 -2.86 [14C]H4 + [14C]H4(g) -137.18 -140.04 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46017,14 +46101,14 @@ O(0) 1.642e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.74 -126.60 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.19 -12.09 -2.89 O2 - O[18O](g) -11.89 -14.79 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 73. @@ -46112,12 +46196,12 @@ Calcite 3.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2287e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2843e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6063e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46137,14 +46221,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.512 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.857e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46159,7 +46243,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.604 -126.603 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.051 -127.051 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46189,12 +46273,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.149 -40.148 0.001 (0) -O(0) 1.649e-12 - O2 8.213e-13 8.226e-13 -12.086 -12.085 0.001 (0) - O[18O] 3.277e-15 3.283e-15 -14.484 -14.484 0.001 (0) + H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) +O(0) 2.761e-12 + O2 1.375e-12 1.377e-12 -11.862 -11.861 0.001 (0) + O[18O] 5.487e-15 5.497e-15 -14.261 -14.260 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.560 -128.559 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.007 -129.007 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46214,7 +46298,7 @@ O(0) 1.649e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.602 -139.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.049 -140.049 0.001 (0) [14C](4) 5.951e-16 H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) [14C]O2 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0) @@ -46242,23 +46326,23 @@ O(0) 1.649e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.284e-15 - O[18O] 3.277e-15 3.283e-15 -14.484 -14.484 0.001 (0) - [18O]2 3.269e-18 3.275e-18 -17.486 -17.485 0.001 (0) +[18O](0) 5.498e-15 + O[18O] 5.487e-15 5.497e-15 -14.261 -14.260 0.001 (0) + [18O]2 5.474e-18 5.483e-18 -17.262 -17.261 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.70 -128.56 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.19 -140.05 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -15.19 -17.48 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46272,14 +46356,14 @@ O(0) 1.649e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.74 -126.60 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.19 -12.08 -2.89 O2 - O[18O](g) -11.89 -14.78 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 74. @@ -46367,12 +46451,12 @@ Calcite 3.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.618e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6757e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46392,14 +46476,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.513 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.856e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46414,7 +46498,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.611 -126.610 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46444,12 +46528,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.151 -40.150 0.001 (0) -O(0) 1.662e-12 - O2 8.279e-13 8.292e-13 -12.082 -12.081 0.001 (0) - O[18O] 3.304e-15 3.309e-15 -14.481 -14.480 0.001 (0) + H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) +O(0) 2.782e-12 + O2 1.385e-12 1.388e-12 -11.858 -11.858 0.001 (0) + O[18O] 5.528e-15 5.537e-15 -14.257 -14.257 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.567 -128.566 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46469,7 +46553,7 @@ O(0) 1.662e-12 H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.614 -139.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.061 -140.060 0.001 (0) [14C](4) 5.877e-16 H[14C]O3- 4.747e-16 4.344e-16 -15.324 -15.362 -0.039 (0) [14C]O2 9.883e-17 9.899e-17 -16.005 -16.004 0.001 (0) @@ -46497,23 +46581,23 @@ O(0) 1.662e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.310e-15 - O[18O] 3.304e-15 3.309e-15 -14.481 -14.480 0.001 (0) - [18O]2 3.296e-18 3.301e-18 -17.482 -17.481 0.001 (0) +[18O](0) 5.539e-15 + O[18O] 5.528e-15 5.537e-15 -14.257 -14.257 0.001 (0) + [18O]2 5.515e-18 5.524e-18 -17.258 -17.258 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.71 -128.57 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.20 -140.06 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -15.19 -17.48 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46527,14 +46611,14 @@ O(0) 1.662e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.75 -126.61 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.19 -12.08 -2.89 O2 - O[18O](g) -11.89 -14.78 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 75. @@ -46622,12 +46706,12 @@ Calcite 3.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.621e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46647,14 +46731,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.513 Adjusted to redox equilibrium + pe = 11.569 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.854e-14 + Electrical balance (eq) = 1.859e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46669,7 +46753,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.612 -126.611 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.063 -127.062 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46699,12 +46783,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.151 -40.151 0.001 (0) -O(0) 1.665e-12 - O2 8.294e-13 8.307e-13 -12.081 -12.081 0.001 (0) - O[18O] 3.310e-15 3.315e-15 -14.480 -14.480 0.001 (0) + H2 0.000e+00 0.000e+00 -40.264 -40.263 0.001 (0) +O(0) 2.799e-12 + O2 1.394e-12 1.396e-12 -11.856 -11.855 0.001 (0) + O[18O] 5.562e-15 5.571e-15 -14.255 -14.254 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.568 -128.567 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.019 -129.018 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46724,7 +46808,7 @@ O(0) 1.665e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.621 -139.620 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.072 -140.071 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.689e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.762e-17 9.778e-17 -16.010 -16.010 0.001 (0) @@ -46752,23 +46836,23 @@ O(0) 1.665e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.316e-15 - O[18O] 3.310e-15 3.315e-15 -14.480 -14.480 0.001 (0) - [18O]2 3.302e-18 3.307e-18 -17.481 -17.481 0.001 (0) +[18O](0) 5.573e-15 + O[18O] 5.562e-15 5.571e-15 -14.255 -14.254 0.001 (0) + [18O]2 5.549e-18 5.558e-18 -17.256 -17.255 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.71 -128.57 -2.86 [13C]H4 + [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -136.76 -139.62 -2.86 [14C]H4 + [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -15.19 -17.48 -2.29 [18O]2 + [18O]2(g) -14.96 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46782,14 +46866,14 @@ O(0) 1.665e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.75 -126.61 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.19 -12.08 -2.89 O2 - O[18O](g) -11.89 -14.78 -2.89 O[18O] + O2(g) -8.96 -11.86 -2.89 O2 + O[18O](g) -11.66 -14.56 -2.89 O[18O] Reaction step 76. @@ -46877,12 +46961,12 @@ Calcite 3.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2793e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7015e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7596e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46902,14 +46986,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.511 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.854e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46924,7 +47008,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.600 -126.599 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -46954,12 +47038,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.148 -40.147 0.001 (0) -O(0) 1.642e-12 - O2 8.176e-13 8.189e-13 -12.087 -12.087 0.001 (0) - O[18O] 3.262e-15 3.268e-15 -14.486 -14.486 0.001 (0) + H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) +O(0) 2.782e-12 + O2 1.386e-12 1.388e-12 -11.858 -11.858 0.001 (0) + O[18O] 5.529e-15 5.538e-15 -14.257 -14.257 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.556 -128.555 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46979,7 +47063,7 @@ O(0) 1.642e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.614 -139.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.072 -140.071 0.001 (0) [14C](4) 5.735e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.644e-17 9.660e-17 -16.016 -16.015 0.001 (0) @@ -47007,23 +47091,23 @@ O(0) 1.642e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.269e-15 - O[18O] 3.262e-15 3.268e-15 -14.486 -14.486 0.001 (0) - [18O]2 3.255e-18 3.260e-18 -17.488 -17.487 0.001 (0) +[18O](0) 5.540e-15 + O[18O] 5.529e-15 5.538e-15 -14.257 -14.257 0.001 (0) + [18O]2 5.516e-18 5.525e-18 -17.258 -17.258 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.69 -128.55 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47037,14 +47121,14 @@ O(0) 1.642e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.74 -126.60 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.19 -12.09 -2.89 O2 - O[18O](g) -11.89 -14.79 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 77. @@ -47132,12 +47216,12 @@ Calcite 3.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2812e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6698e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47157,14 +47241,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.510 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.854e-14 + Electrical balance (eq) = 1.859e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47179,7 +47263,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.591 -126.590 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.055 -127.054 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47209,12 +47293,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.146 -40.145 0.001 (0) -O(0) 1.625e-12 - O2 8.093e-13 8.106e-13 -12.092 -12.091 0.001 (0) - O[18O] 3.229e-15 3.235e-15 -14.491 -14.490 0.001 (0) + H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) +O(0) 2.773e-12 + O2 1.381e-12 1.383e-12 -11.860 -11.859 0.001 (0) + O[18O] 5.510e-15 5.520e-15 -14.259 -14.258 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.547 -128.546 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.011 -129.010 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47234,7 +47318,7 @@ O(0) 1.625e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.610 -139.609 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.074 -140.073 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.577e-16 4.188e-16 -15.339 -15.378 -0.039 (0) [14C]O2 9.529e-17 9.545e-17 -16.021 -16.020 0.001 (0) @@ -47262,23 +47346,23 @@ O(0) 1.625e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.236e-15 - O[18O] 3.229e-15 3.235e-15 -14.491 -14.490 0.001 (0) - [18O]2 3.222e-18 3.227e-18 -17.492 -17.491 0.001 (0) +[18O](0) 5.521e-15 + O[18O] 5.510e-15 5.520e-15 -14.259 -14.258 0.001 (0) + [18O]2 5.497e-18 5.506e-18 -17.260 -17.259 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.69 -128.55 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.21 -140.07 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47292,14 +47376,14 @@ O(0) 1.625e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.73 -126.59 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -37.00 -40.15 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.09 -2.89 O2 - O[18O](g) -11.90 -14.79 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 78. @@ -47387,12 +47471,12 @@ Calcite 3.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8275e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6809e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47412,14 +47496,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.509 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.859e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47434,7 +47518,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.585 -126.584 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.058 -127.057 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47464,12 +47548,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.144 -40.144 0.001 (0) -O(0) 1.613e-12 - O2 8.035e-13 8.049e-13 -12.095 -12.094 0.001 (0) - O[18O] 3.206e-15 3.212e-15 -14.494 -14.493 0.001 (0) + H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) +O(0) 2.783e-12 + O2 1.386e-12 1.388e-12 -11.858 -11.858 0.001 (0) + O[18O] 5.530e-15 5.539e-15 -14.257 -14.257 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.541 -128.540 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.014 -129.013 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47489,7 +47573,7 @@ O(0) 1.613e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.609 -139.608 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.082 -140.082 0.001 (0) [14C](4) 5.600e-16 H[14C]O3- 4.523e-16 4.139e-16 -15.345 -15.383 -0.039 (0) [14C]O2 9.417e-17 9.432e-17 -16.026 -16.025 0.001 (0) @@ -47517,23 +47601,23 @@ O(0) 1.613e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.213e-15 - O[18O] 3.206e-15 3.212e-15 -14.494 -14.493 0.001 (0) - [18O]2 3.199e-18 3.204e-18 -17.495 -17.494 0.001 (0) +[18O](0) 5.541e-15 + O[18O] 5.530e-15 5.539e-15 -14.257 -14.257 0.001 (0) + [18O]2 5.517e-18 5.526e-18 -17.258 -17.258 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.68 -128.54 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.22 -140.08 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -15.20 -17.49 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47547,14 +47631,14 @@ O(0) 1.613e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.72 -126.58 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.09 -2.89 O2 - O[18O](g) -11.90 -14.79 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 79. @@ -47642,12 +47726,12 @@ Calcite 3.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5804e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5713e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47667,14 +47751,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.508 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47689,7 +47773,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.576 -126.576 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.055 -127.055 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47719,12 +47803,12 @@ Ca 2.451e-03 Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.142 -40.142 0.001 (0) -O(0) 1.598e-12 - O2 7.959e-13 7.972e-13 -12.099 -12.098 0.001 (0) - O[18O] 3.176e-15 3.181e-15 -14.498 -14.497 0.001 (0) + H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) +O(0) 2.775e-12 + O2 1.382e-12 1.384e-12 -11.860 -11.859 0.001 (0) + O[18O] 5.514e-15 5.523e-15 -14.259 -14.258 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.532 -128.532 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.011 -129.011 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47744,7 +47828,7 @@ O(0) 1.598e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.606 -139.605 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.085 -140.084 0.001 (0) [14C](4) 5.535e-16 H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) [14C]O2 9.307e-17 9.322e-17 -16.031 -16.030 0.001 (0) @@ -47772,23 +47856,23 @@ O(0) 1.598e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.182e-15 - O[18O] 3.176e-15 3.181e-15 -14.498 -14.497 0.001 (0) - [18O]2 3.168e-18 3.174e-18 -17.499 -17.498 0.001 (0) +[18O](0) 5.525e-15 + O[18O] 5.514e-15 5.523e-15 -14.259 -14.258 0.001 (0) + [18O]2 5.501e-18 5.510e-18 -17.260 -17.259 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.67 -128.53 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.22 -140.08 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47802,14 +47886,14 @@ O(0) 1.598e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.72 -126.58 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.10 -2.89 O2 - O[18O](g) -11.91 -14.80 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 80. @@ -47897,12 +47981,12 @@ Calcite 3.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2273e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2499e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7358e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47922,14 +48006,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.858e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47944,7 +48028,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.569 -126.568 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.053 -127.053 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -47974,12 +48058,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.141 -40.140 0.001 (0) -O(0) 1.585e-12 - O2 7.892e-13 7.905e-13 -12.103 -12.102 0.001 (0) - O[18O] 3.149e-15 3.154e-15 -14.502 -14.501 0.001 (0) + H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) +O(0) 2.768e-12 + O2 1.379e-12 1.381e-12 -11.861 -11.860 0.001 (0) + O[18O] 5.501e-15 5.510e-15 -14.260 -14.259 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.525 -128.524 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.009 -129.009 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47999,7 +48083,7 @@ O(0) 1.585e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.603 -139.603 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.088 -140.087 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.419e-16 4.043e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.200e-17 9.215e-17 -16.036 -16.036 0.001 (0) @@ -48027,23 +48111,23 @@ O(0) 1.585e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.155e-15 - O[18O] 3.149e-15 3.154e-15 -14.502 -14.501 0.001 (0) - [18O]2 3.142e-18 3.147e-18 -17.503 -17.502 0.001 (0) +[18O](0) 5.512e-15 + O[18O] 5.501e-15 5.510e-15 -14.260 -14.259 0.001 (0) + [18O]2 5.488e-18 5.497e-18 -17.261 -17.260 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.66 -128.52 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48057,14 +48141,14 @@ O(0) 1.585e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.71 -126.57 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.10 -2.89 O2 - O[18O](g) -11.91 -14.80 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 81. @@ -48152,12 +48236,12 @@ Calcite 3.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2599e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7648e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48177,14 +48261,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48199,7 +48283,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.565 -126.565 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.054 -127.053 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48229,12 +48313,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.140 -40.139 0.001 (0) -O(0) 1.578e-12 - O2 7.859e-13 7.872e-13 -12.105 -12.104 0.001 (0) - O[18O] 3.136e-15 3.141e-15 -14.504 -14.503 0.001 (0) + H2 0.000e+00 0.000e+00 -40.262 -40.261 0.001 (0) +O(0) 2.769e-12 + O2 1.379e-12 1.381e-12 -11.860 -11.860 0.001 (0) + O[18O] 5.502e-15 5.511e-15 -14.259 -14.259 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.521 -128.521 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.010 -129.009 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48254,7 +48338,7 @@ O(0) 1.578e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.605 -139.604 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.093 -140.092 0.001 (0) [14C](4) 5.409e-16 H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) [14C]O2 9.095e-17 9.110e-17 -16.041 -16.040 0.001 (0) @@ -48282,23 +48366,23 @@ O(0) 1.578e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.142e-15 - O[18O] 3.136e-15 3.141e-15 -14.504 -14.503 0.001 (0) - [18O]2 3.129e-18 3.134e-18 -17.505 -17.504 0.001 (0) +[18O](0) 5.513e-15 + O[18O] 5.502e-15 5.511e-15 -14.259 -14.259 0.001 (0) + [18O]2 5.489e-18 5.498e-18 -17.260 -17.260 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.66 -128.52 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48312,14 +48396,14 @@ O(0) 1.578e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.70 -126.56 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.10 -2.89 O2 - O[18O](g) -11.91 -14.80 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 82. @@ -48407,12 +48491,12 @@ Calcite 3.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6196e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6083e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48432,14 +48516,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.506 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48454,7 +48538,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.557 -126.556 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.051 -127.050 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48484,12 +48568,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.138 -40.137 0.001 (0) -O(0) 1.563e-12 - O2 7.784e-13 7.797e-13 -12.109 -12.108 0.001 (0) - O[18O] 3.106e-15 3.111e-15 -14.508 -14.507 0.001 (0) + H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) +O(0) 2.761e-12 + O2 1.375e-12 1.377e-12 -11.862 -11.861 0.001 (0) + O[18O] 5.486e-15 5.495e-15 -14.261 -14.260 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.513 -128.512 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.007 -129.006 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48509,7 +48593,7 @@ O(0) 1.563e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.601 -139.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.096 -140.095 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.365 -15.403 -0.039 (0) [14C]O2 8.992e-17 9.007e-17 -16.046 -16.045 0.001 (0) @@ -48537,23 +48621,23 @@ O(0) 1.563e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.112e-15 - O[18O] 3.106e-15 3.111e-15 -14.508 -14.507 0.001 (0) - [18O]2 3.099e-18 3.104e-18 -17.509 -17.508 0.001 (0) +[18O](0) 5.497e-15 + O[18O] 5.486e-15 5.495e-15 -14.261 -14.260 0.001 (0) + [18O]2 5.473e-18 5.482e-18 -17.262 -17.261 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.65 -128.51 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.23 -140.09 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48567,14 +48651,14 @@ O(0) 1.563e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.70 -126.56 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.11 -2.89 O2 - O[18O](g) -11.92 -14.81 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 83. @@ -48662,12 +48746,12 @@ Calcite 3.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2909e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2473e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7163e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48687,14 +48771,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.505 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.857e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48709,7 +48793,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.551 -126.550 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.050 -127.049 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48739,12 +48823,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.136 -40.135 0.001 (0) -O(0) 1.552e-12 - O2 7.729e-13 7.742e-13 -12.112 -12.111 0.001 (0) - O[18O] 3.084e-15 3.089e-15 -14.511 -14.510 0.001 (0) + H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) +O(0) 2.757e-12 + O2 1.373e-12 1.375e-12 -11.862 -11.862 0.001 (0) + O[18O] 5.478e-15 5.487e-15 -14.261 -14.261 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.507 -128.506 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.006 -129.005 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48764,7 +48848,7 @@ O(0) 1.552e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.600 -139.599 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.099 -140.098 0.001 (0) [14C](4) 5.288e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.892e-17 8.907e-17 -16.051 -16.050 0.001 (0) @@ -48792,23 +48876,23 @@ O(0) 1.552e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.090e-15 - O[18O] 3.084e-15 3.089e-15 -14.511 -14.510 0.001 (0) - [18O]2 3.077e-18 3.082e-18 -17.512 -17.511 0.001 (0) +[18O](0) 5.489e-15 + O[18O] 5.478e-15 5.487e-15 -14.261 -14.261 0.001 (0) + [18O]2 5.465e-18 5.474e-18 -17.262 -17.262 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.65 -128.51 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.24 -140.10 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48822,14 +48906,14 @@ O(0) 1.552e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.69 -126.55 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.11 -2.89 O2 - O[18O](g) -11.92 -14.81 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 84. @@ -48917,12 +49001,12 @@ Calcite 3.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7547e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48942,14 +49026,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.505 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.855e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48964,7 +49048,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.550 -126.549 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.052 -127.051 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -48994,12 +49078,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.136 -40.135 0.001 (0) -O(0) 1.551e-12 - O2 7.722e-13 7.735e-13 -12.112 -12.112 0.001 (0) - O[18O] 3.082e-15 3.087e-15 -14.511 -14.511 0.001 (0) + H2 0.000e+00 0.000e+00 -40.261 -40.261 0.001 (0) +O(0) 2.763e-12 + O2 1.376e-12 1.378e-12 -11.861 -11.861 0.001 (0) + O[18O] 5.490e-15 5.499e-15 -14.260 -14.260 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.506 -128.505 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.008 -129.007 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49019,7 +49103,7 @@ O(0) 1.551e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.604 -139.603 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.106 -140.105 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.224e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.794e-17 8.809e-17 -16.056 -16.055 0.001 (0) @@ -49047,23 +49131,23 @@ O(0) 1.551e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.088e-15 - O[18O] 3.082e-15 3.087e-15 -14.511 -14.511 0.001 (0) - [18O]2 3.074e-18 3.079e-18 -17.512 -17.512 0.001 (0) +[18O](0) 5.501e-15 + O[18O] 5.490e-15 5.499e-15 -14.260 -14.260 0.001 (0) + [18O]2 5.477e-18 5.486e-18 -17.261 -17.261 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.65 -128.51 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.25 -140.11 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49077,14 +49161,14 @@ O(0) 1.551e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.69 -126.55 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.11 -2.89 O2 - O[18O](g) -11.92 -14.81 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 85. @@ -49172,12 +49256,12 @@ Calcite 4.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2339e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7598e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49197,14 +49281,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.569 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.854e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49219,7 +49303,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.570 -126.569 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.063 -127.062 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49249,12 +49333,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.141 -40.140 0.001 (0) -O(0) 1.586e-12 - O2 7.900e-13 7.913e-13 -12.102 -12.102 0.001 (0) - O[18O] 3.153e-15 3.158e-15 -14.501 -14.501 0.001 (0) + H2 0.000e+00 0.000e+00 -40.264 -40.263 0.001 (0) +O(0) 2.798e-12 + O2 1.394e-12 1.396e-12 -11.856 -11.855 0.001 (0) + O[18O] 5.561e-15 5.570e-15 -14.255 -14.254 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.526 -128.525 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.019 -129.018 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49274,7 +49358,7 @@ O(0) 1.586e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.629 -139.628 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.122 -140.121 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.699e-17 8.713e-17 -16.061 -16.060 0.001 (0) @@ -49302,23 +49386,23 @@ O(0) 1.586e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.159e-15 - O[18O] 3.153e-15 3.158e-15 -14.501 -14.501 0.001 (0) - [18O]2 3.145e-18 3.150e-18 -17.502 -17.502 0.001 (0) +[18O](0) 5.572e-15 + O[18O] 5.561e-15 5.570e-15 -14.255 -14.254 0.001 (0) + [18O]2 5.548e-18 5.557e-18 -17.256 -17.255 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.67 -128.53 -2.86 [13C]H4 + [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.77 -139.63 -2.86 [14C]H4 + [14C]H4(g) -137.26 -140.12 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.96 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49332,14 +49416,14 @@ O(0) 1.586e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.71 -126.57 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.10 -2.89 O2 - O[18O](g) -11.91 -14.80 -2.89 O[18O] + O2(g) -8.96 -11.86 -2.89 O2 + O[18O](g) -11.66 -14.56 -2.89 O[18O] Reaction step 86. @@ -49427,12 +49511,12 @@ Calcite 4.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6765e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49452,14 +49536,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.507 Adjusted to redox equilibrium + pe = 11.569 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.853e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49474,7 +49558,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.570 -126.569 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.065 -127.064 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49504,12 +49588,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.141 -40.140 0.001 (0) -O(0) 1.587e-12 - O2 7.903e-13 7.916e-13 -12.102 -12.102 0.001 (0) - O[18O] 3.153e-15 3.159e-15 -14.501 -14.500 0.001 (0) + H2 0.000e+00 0.000e+00 -40.265 -40.264 0.001 (0) +O(0) 2.806e-12 + O2 1.397e-12 1.400e-12 -11.855 -11.854 0.001 (0) + O[18O] 5.576e-15 5.585e-15 -14.254 -14.253 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.526 -128.525 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.021 -129.020 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49529,7 +49613,7 @@ O(0) 1.587e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.634 -139.633 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.129 -140.128 0.001 (0) [14C](4) 5.117e-16 H[14C]O3- 4.133e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.605e-17 8.619e-17 -16.065 -16.065 0.001 (0) @@ -49557,23 +49641,23 @@ O(0) 1.587e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.160e-15 - O[18O] 3.153e-15 3.159e-15 -14.501 -14.500 0.001 (0) - [18O]2 3.146e-18 3.151e-18 -17.502 -17.502 0.001 (0) +[18O](0) 5.587e-15 + O[18O] 5.576e-15 5.585e-15 -14.254 -14.253 0.001 (0) + [18O]2 5.562e-18 5.572e-18 -17.255 -17.254 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.67 -128.53 -2.86 [13C]H4 + [13C]H4(g) -126.16 -129.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.77 -139.63 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.96 -17.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49587,14 +49671,14 @@ O(0) 1.587e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.71 -126.57 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.10 -2.89 O2 - O[18O](g) -11.91 -14.80 -2.89 O[18O] + O2(g) -8.96 -11.85 -2.89 O2 + O[18O](g) -11.66 -14.55 -2.89 O[18O] Reaction step 87. @@ -49682,12 +49766,12 @@ Calcite 4.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2428e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6067e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5952e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49707,14 +49791,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.509 Adjusted to redox equilibrium + pe = 11.570 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.853e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49729,7 +49813,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.581 -126.581 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.072 -127.071 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -49759,12 +49843,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.144 -40.143 0.001 (0) -O(0) 1.607e-12 - O2 8.005e-13 8.019e-13 -12.097 -12.096 0.001 (0) - O[18O] 3.194e-15 3.200e-15 -14.496 -14.495 0.001 (0) + H2 0.000e+00 0.000e+00 -40.266 -40.265 0.001 (0) +O(0) 2.826e-12 + O2 1.408e-12 1.410e-12 -11.852 -11.851 0.001 (0) + O[18O] 5.617e-15 5.626e-15 -14.251 -14.250 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.537 -128.537 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.028 -129.027 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49784,7 +49868,7 @@ O(0) 1.607e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.650 -139.649 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.140 -140.139 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.089e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.513e-17 8.527e-17 -16.070 -16.069 0.001 (0) @@ -49812,23 +49896,23 @@ O(0) 1.607e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.201e-15 - O[18O] 3.194e-15 3.200e-15 -14.496 -14.495 0.001 (0) - [18O]2 3.187e-18 3.192e-18 -17.497 -17.496 0.001 (0) +[18O](0) 5.628e-15 + O[18O] 5.617e-15 5.626e-15 -14.251 -14.250 0.001 (0) + [18O]2 5.603e-18 5.613e-18 -17.252 -17.251 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.68 -128.54 -2.86 [13C]H4 + [13C]H4(g) -126.17 -129.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -136.79 -139.65 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -15.21 -17.50 -2.29 [18O]2 + [18O]2(g) -14.96 -17.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49842,14 +49926,14 @@ O(0) 1.607e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.72 -126.58 -2.86 CH4 + CH4(g) -124.21 -127.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.12 -40.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.20 -12.10 -2.89 O2 - O[18O](g) -11.90 -14.80 -2.89 O[18O] + O2(g) -8.96 -11.85 -2.89 O2 + O[18O](g) -11.66 -14.55 -2.89 O[18O] Reaction step 88. @@ -49937,12 +50021,12 @@ Calcite 4.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.238e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7802e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7004e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49962,14 +50046,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.506 Adjusted to redox equilibrium + pe = 11.569 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.849e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49984,7 +50068,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.560 -126.559 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.060 -127.059 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50014,12 +50098,12 @@ Ca 2.451e-03 Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.138 -40.138 0.001 (0) -O(0) 1.569e-12 - O2 7.813e-13 7.826e-13 -12.107 -12.106 0.001 (0) - O[18O] 3.118e-15 3.123e-15 -14.506 -14.505 0.001 (0) + H2 0.000e+00 0.000e+00 -40.263 -40.262 0.001 (0) +O(0) 2.788e-12 + O2 1.388e-12 1.391e-12 -11.858 -11.857 0.001 (0) + O[18O] 5.540e-15 5.549e-15 -14.257 -14.256 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.516 -128.515 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.015 -129.015 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50039,7 +50123,7 @@ O(0) 1.569e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.633 -139.632 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.132 -140.132 0.001 (0) [14C](4) 5.009e-16 H[14C]O3- 4.046e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.423e-17 8.437e-17 -16.075 -16.074 0.001 (0) @@ -50067,23 +50151,23 @@ O(0) 1.569e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.124e-15 - O[18O] 3.118e-15 3.123e-15 -14.506 -14.505 0.001 (0) - [18O]2 3.110e-18 3.115e-18 -17.507 -17.507 0.001 (0) +[18O](0) 5.551e-15 + O[18O] 5.540e-15 5.549e-15 -14.257 -14.256 0.001 (0) + [18O]2 5.526e-18 5.536e-18 -17.258 -17.257 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.66 -128.52 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -136.77 -139.63 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -15.22 -17.51 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50097,14 +50181,14 @@ O(0) 1.569e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.70 -126.56 -2.86 CH4 + CH4(g) -124.20 -127.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.99 -40.14 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.21 -12.11 -2.89 O2 - O[18O](g) -11.91 -14.81 -2.89 O[18O] + O2(g) -8.96 -11.86 -2.89 O2 + O[18O](g) -11.66 -14.56 -2.89 O[18O] Reaction step 89. @@ -50192,12 +50276,12 @@ Calcite 4.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7265e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7141e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50217,7 +50301,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.504 Adjusted to redox equilibrium + pe = 11.568 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 @@ -50239,7 +50323,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.541 -126.540 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.051 -127.050 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50269,12 +50353,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.133 -40.133 0.001 (0) -O(0) 1.534e-12 - O2 7.639e-13 7.651e-13 -12.117 -12.116 0.001 (0) - O[18O] 3.048e-15 3.053e-15 -14.516 -14.515 0.001 (0) + H2 0.000e+00 0.000e+00 -40.261 -40.260 0.001 (0) +O(0) 2.760e-12 + O2 1.374e-12 1.377e-12 -11.862 -11.861 0.001 (0) + O[18O] 5.484e-15 5.493e-15 -14.261 -14.260 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.497 -128.496 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.007 -129.006 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50294,7 +50378,7 @@ O(0) 1.534e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.618 -139.617 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.128 -140.127 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.004e-16 3.664e-16 -15.398 -15.436 -0.039 (0) [14C]O2 8.335e-17 8.349e-17 -16.079 -16.078 0.001 (0) @@ -50322,23 +50406,23 @@ O(0) 1.534e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.054e-15 - O[18O] 3.048e-15 3.053e-15 -14.516 -14.515 0.001 (0) - [18O]2 3.041e-18 3.046e-18 -17.517 -17.516 0.001 (0) +[18O](0) 5.495e-15 + O[18O] 5.484e-15 5.493e-15 -14.261 -14.260 0.001 (0) + [18O]2 5.471e-18 5.480e-18 -17.262 -17.261 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.64 -128.50 -2.86 [13C]H4 + [13C]H4(g) -126.15 -129.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.76 -139.62 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50352,14 +50436,14 @@ O(0) 1.534e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.68 -126.54 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.22 -12.12 -2.89 O2 - O[18O](g) -11.92 -14.82 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 90. @@ -50447,12 +50531,12 @@ Calcite 4.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2541e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6335e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6208e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50472,14 +50556,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.502 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.848e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50494,7 +50578,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.530 -126.530 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.047 -127.047 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50524,12 +50608,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.131 -40.130 0.001 (0) -O(0) 1.516e-12 - O2 7.549e-13 7.561e-13 -12.122 -12.121 0.001 (0) - O[18O] 3.012e-15 3.017e-15 -14.521 -14.520 0.001 (0) + H2 0.000e+00 0.000e+00 -40.260 -40.259 0.001 (0) +O(0) 2.749e-12 + O2 1.369e-12 1.371e-12 -11.864 -11.863 0.001 (0) + O[18O] 5.463e-15 5.472e-15 -14.263 -14.262 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.486 -128.486 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.003 -129.003 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50549,7 +50633,7 @@ O(0) 1.516e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.612 -139.612 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.129 -140.129 0.001 (0) [14C](4) 4.906e-16 H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) [14C]O2 8.249e-17 8.263e-17 -16.084 -16.083 0.001 (0) @@ -50577,23 +50661,23 @@ O(0) 1.516e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.018e-15 - O[18O] 3.012e-15 3.017e-15 -14.521 -14.520 0.001 (0) - [18O]2 3.005e-18 3.010e-18 -17.522 -17.521 0.001 (0) +[18O](0) 5.473e-15 + O[18O] 5.463e-15 5.472e-15 -14.263 -14.262 0.001 (0) + [18O]2 5.449e-18 5.458e-18 -17.264 -17.263 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.63 -128.49 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -15.23 -17.52 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50607,14 +50691,14 @@ O(0) 1.516e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.67 -126.53 -2.86 CH4 + CH4(g) -124.19 -127.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.12 -2.89 O2 - O[18O](g) -11.93 -14.82 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 91. @@ -50702,12 +50786,12 @@ Calcite 4.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6382e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6237e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50727,14 +50811,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.501 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50749,7 +50833,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.521 -126.520 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.044 -127.044 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -50779,12 +50863,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.129 -40.128 0.001 (0) -O(0) 1.499e-12 - O2 7.467e-13 7.480e-13 -12.127 -12.126 0.001 (0) - O[18O] 2.980e-15 2.985e-15 -14.526 -14.525 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) +O(0) 2.739e-12 + O2 1.364e-12 1.367e-12 -11.865 -11.864 0.001 (0) + O[18O] 5.444e-15 5.453e-15 -14.264 -14.263 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.477 -128.476 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.000 -129.000 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50804,7 +50888,7 @@ O(0) 1.499e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.607 -139.607 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.131 -140.130 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.922e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.165e-17 8.178e-17 -16.088 -16.087 0.001 (0) @@ -50832,23 +50916,23 @@ O(0) 1.499e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.986e-15 - O[18O] 2.980e-15 2.985e-15 -14.526 -14.525 0.001 (0) - [18O]2 2.973e-18 2.977e-18 -17.527 -17.526 0.001 (0) +[18O](0) 5.455e-15 + O[18O] 5.444e-15 5.453e-15 -14.264 -14.263 0.001 (0) + [18O]2 5.431e-18 5.440e-18 -17.265 -17.264 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.62 -128.48 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50862,14 +50946,14 @@ O(0) 1.499e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.66 -126.52 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.23 -12.13 -2.89 O2 - O[18O](g) -11.93 -14.83 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 92. @@ -50957,12 +51041,12 @@ Calcite 4.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2634e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2494e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7957e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50982,14 +51066,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.501 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51004,7 +51088,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.516 -126.515 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.042 -127.041 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51034,12 +51118,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.127 -40.127 0.001 (0) -O(0) 1.491e-12 - O2 7.425e-13 7.437e-13 -12.129 -12.129 0.001 (0) - O[18O] 2.963e-15 2.968e-15 -14.528 -14.528 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) +O(0) 2.731e-12 + O2 1.360e-12 1.362e-12 -11.866 -11.866 0.001 (0) + O[18O] 5.427e-15 5.436e-15 -14.265 -14.265 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.472 -128.471 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.998 -128.997 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51059,7 +51143,7 @@ O(0) 1.491e-12 H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.607 -139.606 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.132 -140.132 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.882e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.082e-17 8.096e-17 -16.092 -16.092 0.001 (0) @@ -51087,23 +51171,23 @@ O(0) 1.491e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.969e-15 - O[18O] 2.963e-15 2.968e-15 -14.528 -14.528 0.001 (0) - [18O]2 2.956e-18 2.961e-18 -17.529 -17.529 0.001 (0) +[18O](0) 5.438e-15 + O[18O] 5.427e-15 5.436e-15 -14.265 -14.265 0.001 (0) + [18O]2 5.414e-18 5.423e-18 -17.266 -17.266 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.61 -128.47 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.27 -140.13 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51117,14 +51201,14 @@ O(0) 1.491e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.66 -126.52 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.98 -40.13 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] Reaction step 93. @@ -51212,12 +51296,12 @@ Calcite 4.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5504e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6734e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51237,14 +51321,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.849e-14 + Electrical balance (eq) = 1.846e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51259,7 +51343,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.507 -126.506 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.041 -127.040 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51289,12 +51373,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.125 -40.124 0.001 (0) -O(0) 1.475e-12 - O2 7.346e-13 7.358e-13 -12.134 -12.133 0.001 (0) - O[18O] 2.931e-15 2.936e-15 -14.533 -14.532 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.258 0.001 (0) +O(0) 2.729e-12 + O2 1.359e-12 1.361e-12 -11.867 -11.866 0.001 (0) + O[18O] 5.424e-15 5.433e-15 -14.266 -14.265 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.463 -128.462 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.997 -128.996 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51314,7 +51398,7 @@ O(0) 1.475e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.602 -139.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.136 -140.136 0.001 (0) [14C](4) 4.759e-16 H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) [14C]O2 8.001e-17 8.014e-17 -16.097 -16.096 0.001 (0) @@ -51342,23 +51426,23 @@ O(0) 1.475e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.937e-15 - O[18O] 2.931e-15 2.936e-15 -14.533 -14.532 0.001 (0) - [18O]2 2.924e-18 2.929e-18 -17.534 -17.533 0.001 (0) +[18O](0) 5.435e-15 + O[18O] 5.424e-15 5.433e-15 -14.266 -14.265 0.001 (0) + [18O]2 5.411e-18 5.420e-18 -17.267 -17.266 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51372,14 +51456,14 @@ O(0) 1.475e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] Reaction step 94. @@ -51467,12 +51551,12 @@ Calcite 4.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2857e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7061e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51492,14 +51576,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.500 Adjusted to redox equilibrium + pe = 11.567 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51514,7 +51598,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.509 -126.508 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.045 -127.044 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51544,12 +51628,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.126 -40.125 0.001 (0) -O(0) 1.479e-12 - O2 7.367e-13 7.379e-13 -12.133 -12.132 0.001 (0) - O[18O] 2.940e-15 2.945e-15 -14.532 -14.531 0.001 (0) + H2 0.000e+00 0.000e+00 -40.259 -40.259 0.001 (0) +O(0) 2.741e-12 + O2 1.365e-12 1.367e-12 -11.865 -11.864 0.001 (0) + O[18O] 5.446e-15 5.455e-15 -14.264 -14.263 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.465 -128.464 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -129.001 -129.000 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51569,7 +51653,7 @@ O(0) 1.479e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.609 -139.608 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.144 -140.144 0.001 (0) [14C](4) 4.711e-16 H[14C]O3- 3.805e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.922e-17 7.935e-17 -16.101 -16.100 0.001 (0) @@ -51597,23 +51681,23 @@ O(0) 1.479e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.946e-15 - O[18O] 2.940e-15 2.945e-15 -14.532 -14.531 0.001 (0) - [18O]2 2.933e-18 2.938e-18 -17.533 -17.532 0.001 (0) +[18O](0) 5.457e-15 + O[18O] 5.446e-15 5.455e-15 -14.264 -14.263 0.001 (0) + [18O]2 5.433e-18 5.442e-18 -17.265 -17.264 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.60 -128.46 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.75 -139.61 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.24 -17.53 -2.29 [18O]2 + [18O]2(g) -14.97 -17.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51627,14 +51711,14 @@ O(0) 1.479e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.65 -126.51 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.24 -12.13 -2.89 O2 - O[18O](g) -11.94 -14.83 -2.89 O[18O] + O2(g) -8.97 -11.86 -2.89 O2 + O[18O](g) -11.67 -14.56 -2.89 O[18O] Reaction step 95. @@ -51722,12 +51806,12 @@ Calcite 4.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2662e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7378e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51747,14 +51831,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.498 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.846e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51769,7 +51853,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.494 -126.493 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -51799,12 +51883,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.122 -40.121 0.001 (0) -O(0) 1.453e-12 - O2 7.237e-13 7.249e-13 -12.140 -12.140 0.001 (0) - O[18O] 2.888e-15 2.893e-15 -14.539 -14.539 0.001 (0) + H2 0.000e+00 0.000e+00 -40.258 -40.257 0.001 (0) +O(0) 2.722e-12 + O2 1.355e-12 1.358e-12 -11.868 -11.867 0.001 (0) + O[18O] 5.408e-15 5.417e-15 -14.267 -14.266 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.450 -128.449 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.995 -128.994 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51824,7 +51908,7 @@ O(0) 1.453e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.597 -139.597 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.142 -140.142 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.768e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.844e-17 7.857e-17 -16.105 -16.105 0.001 (0) @@ -51852,23 +51936,23 @@ O(0) 1.453e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.894e-15 - O[18O] 2.888e-15 2.893e-15 -14.539 -14.539 0.001 (0) - [18O]2 2.881e-18 2.886e-18 -17.540 -17.540 0.001 (0) +[18O](0) 5.419e-15 + O[18O] 5.408e-15 5.417e-15 -14.267 -14.266 0.001 (0) + [18O]2 5.395e-18 5.404e-18 -17.268 -17.267 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.59 -128.45 -2.86 [13C]H4 + [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51882,14 +51966,14 @@ O(0) 1.453e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.63 -126.49 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] Reaction step 96. @@ -51977,12 +52061,12 @@ Calcite 4.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2753e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2294e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7029e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6893e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52002,14 +52086,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.496 Adjusted to redox equilibrium + pe = 11.565 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.851e-14 + Electrical balance (eq) = 1.845e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52024,7 +52108,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.476 -126.476 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.032 -127.031 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52054,12 +52138,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.117 -40.117 0.001 (0) -O(0) 1.424e-12 - O2 7.093e-13 7.105e-13 -12.149 -12.148 0.001 (0) - O[18O] 2.830e-15 2.835e-15 -14.548 -14.547 0.001 (0) + H2 0.000e+00 0.000e+00 -40.256 -40.256 0.001 (0) +O(0) 2.700e-12 + O2 1.345e-12 1.347e-12 -11.871 -11.871 0.001 (0) + O[18O] 5.365e-15 5.374e-15 -14.270 -14.270 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.432 -128.431 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.988 -128.987 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52079,7 +52163,7 @@ O(0) 1.424e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.584 -139.584 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.140 -140.139 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.731e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.768e-17 7.781e-17 -16.110 -16.109 0.001 (0) @@ -52107,23 +52191,23 @@ O(0) 1.424e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.836e-15 - O[18O] 2.830e-15 2.835e-15 -14.548 -14.547 0.001 (0) - [18O]2 2.824e-18 2.828e-18 -17.549 -17.548 0.001 (0) +[18O](0) 5.376e-15 + O[18O] 5.365e-15 5.374e-15 -14.270 -14.270 0.001 (0) + [18O]2 5.352e-18 5.361e-18 -17.271 -17.271 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.57 -128.43 -2.86 [13C]H4 + [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -136.72 -139.58 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52137,14 +52221,14 @@ O(0) 1.424e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.17 -127.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -8.98 -11.87 -2.89 O2 + O[18O](g) -11.68 -14.57 -2.89 O[18O] Reaction step 97. @@ -52232,12 +52316,12 @@ Calcite 4.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6952e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52257,14 +52341,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.565 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.845e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52279,7 +52363,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.465 -126.464 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.028 -127.027 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52309,12 +52393,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.115 -40.114 0.001 (0) -O(0) 1.406e-12 - O2 7.002e-13 7.014e-13 -12.155 -12.154 0.001 (0) - O[18O] 2.794e-15 2.799e-15 -14.554 -14.553 0.001 (0) + H2 0.000e+00 0.000e+00 -40.255 -40.255 0.001 (0) +O(0) 2.689e-12 + O2 1.339e-12 1.341e-12 -11.873 -11.873 0.001 (0) + O[18O] 5.343e-15 5.352e-15 -14.272 -14.271 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.421 -128.420 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.984 -128.983 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52334,7 +52418,7 @@ O(0) 1.406e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.577 -139.577 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.140 -140.140 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.695e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.693e-17 7.706e-17 -16.114 -16.113 0.001 (0) @@ -52362,23 +52446,23 @@ O(0) 1.406e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.800e-15 - O[18O] 2.794e-15 2.799e-15 -14.554 -14.553 0.001 (0) - [18O]2 2.788e-18 2.792e-18 -17.555 -17.554 0.001 (0) +[18O](0) 5.354e-15 + O[18O] 5.343e-15 5.352e-15 -14.272 -14.271 0.001 (0) + [18O]2 5.330e-18 5.339e-18 -17.273 -17.273 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.12 -128.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -136.72 -139.58 -2.86 [14C]H4 + [14C]H4(g) -137.28 -140.14 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52392,14 +52476,14 @@ O(0) 1.406e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.17 -127.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.10 -40.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -8.98 -11.87 -2.89 O2 + O[18O](g) -11.68 -14.57 -2.89 O[18O] Reaction step 98. @@ -52487,12 +52571,12 @@ Calcite 4.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6886e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6754e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52512,14 +52596,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.497 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.852e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52534,7 +52618,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.486 -126.485 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52564,12 +52648,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.120 -40.119 0.001 (0) -O(0) 1.440e-12 - O2 7.174e-13 7.186e-13 -12.144 -12.144 0.001 (0) - O[18O] 2.863e-15 2.867e-15 -14.543 -14.543 0.001 (0) + H2 0.000e+00 0.000e+00 -40.258 -40.257 0.001 (0) +O(0) 2.723e-12 + O2 1.356e-12 1.358e-12 -11.868 -11.867 0.001 (0) + O[18O] 5.411e-15 5.420e-15 -14.267 -14.266 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.442 -128.441 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.995 -128.994 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52589,7 +52673,7 @@ O(0) 1.440e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.602 -139.602 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.156 -140.155 0.001 (0) [14C](4) 4.531e-16 H[14C]O3- 3.660e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.620e-17 7.632e-17 -16.118 -16.117 0.001 (0) @@ -52617,23 +52701,23 @@ O(0) 1.440e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.868e-15 - O[18O] 2.863e-15 2.867e-15 -14.543 -14.543 0.001 (0) - [18O]2 2.856e-18 2.860e-18 -17.544 -17.544 0.001 (0) +[18O](0) 5.422e-15 + O[18O] 5.411e-15 5.420e-15 -14.267 -14.266 0.001 (0) + [18O]2 5.398e-18 5.407e-18 -17.268 -17.267 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.58 -128.44 -2.86 [13C]H4 + [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.29 -140.15 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -15.25 -17.54 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52647,14 +52731,14 @@ O(0) 1.440e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.63 -126.49 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.14 -2.89 O2 - O[18O](g) -11.95 -14.84 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] Reaction step 99. @@ -52742,12 +52826,12 @@ Calcite 4.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2686e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7819e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6993e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52767,14 +52851,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.494 Adjusted to redox equilibrium + pe = 11.565 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52789,7 +52873,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.465 -126.464 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.030 -127.030 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -52819,12 +52903,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.115 -40.114 0.001 (0) -O(0) 1.406e-12 - O2 7.001e-13 7.012e-13 -12.155 -12.154 0.001 (0) - O[18O] 2.794e-15 2.798e-15 -14.554 -14.553 0.001 (0) + H2 0.000e+00 0.000e+00 -40.256 -40.255 0.001 (0) +O(0) 2.696e-12 + O2 1.342e-12 1.345e-12 -11.872 -11.871 0.001 (0) + O[18O] 5.357e-15 5.366e-15 -14.271 -14.270 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.421 -128.420 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.986 -128.986 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52844,7 +52928,7 @@ O(0) 1.406e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.585 -139.585 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.151 -140.150 0.001 (0) [14C](4) 4.489e-16 H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) [14C]O2 7.548e-17 7.560e-17 -16.122 -16.121 0.001 (0) @@ -52872,23 +52956,23 @@ O(0) 1.406e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.799e-15 - O[18O] 2.794e-15 2.798e-15 -14.554 -14.553 0.001 (0) - [18O]2 2.787e-18 2.792e-18 -17.555 -17.554 0.001 (0) +[18O](0) 5.367e-15 + O[18O] 5.357e-15 5.366e-15 -14.271 -14.270 0.001 (0) + [18O]2 5.344e-18 5.353e-18 -17.272 -17.271 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.56 -128.42 -2.86 [13C]H4 + [13C]H4(g) -126.13 -128.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.72 -139.58 -2.86 [14C]H4 + [14C]H4(g) -137.29 -140.15 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52902,14 +52986,14 @@ O(0) 1.406e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.60 -126.46 -2.86 CH4 + CH4(g) -124.17 -127.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.96 -40.11 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.26 -12.15 -2.89 O2 - O[18O](g) -11.96 -14.85 -2.89 O[18O] + O2(g) -8.98 -11.87 -2.89 O2 + O[18O](g) -11.68 -14.57 -2.89 O[18O] Reaction step 100. @@ -52997,12 +53081,12 @@ Calcite 4.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.256e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.275e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7694e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53022,14 +53106,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance - pe = 11.496 Adjusted to redox equilibrium + pe = 11.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.850e-14 + Electrical balance (eq) = 1.847e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53044,7 +53128,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.479 -126.479 0.001 (0) + CH4 0.000e+00 0.000e+00 -127.040 -127.039 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001 (0) @@ -53074,12 +53158,12 @@ Ca 2.451e-03 Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.118 -40.117 0.001 (0) -O(0) 1.429e-12 - O2 7.118e-13 7.130e-13 -12.148 -12.147 0.001 (0) - O[18O] 2.840e-15 2.845e-15 -14.547 -14.546 0.001 (0) + H2 0.000e+00 0.000e+00 -40.258 -40.258 0.001 (0) +O(0) 2.726e-12 + O2 1.358e-12 1.360e-12 -11.867 -11.866 0.001 (0) + O[18O] 5.418e-15 5.427e-15 -14.266 -14.265 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.435 -128.434 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.996 -128.995 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53099,7 +53183,7 @@ O(0) 1.429e-12 H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.604 -139.603 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -140.165 -140.164 0.001 (0) [14C](4) 4.447e-16 H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) [14C]O2 7.477e-17 7.489e-17 -16.126 -16.126 0.001 (0) @@ -53127,23 +53211,23 @@ O(0) 1.429e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.846e-15 - O[18O] 2.840e-15 2.845e-15 -14.547 -14.546 0.001 (0) - [18O]2 2.834e-18 2.838e-18 -17.548 -17.547 0.001 (0) +[18O](0) 5.429e-15 + O[18O] 5.418e-15 5.427e-15 -14.266 -14.265 0.001 (0) + [18O]2 5.405e-18 5.414e-18 -17.267 -17.267 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.57 -128.43 -2.86 [13C]H4 + [13C]H4(g) -126.14 -129.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -136.74 -139.60 -2.86 [14C]H4 + [14C]H4(g) -137.30 -140.16 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -15.26 -17.55 -2.29 [18O]2 + [18O]2(g) -14.98 -17.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53157,14 +53241,14 @@ O(0) 1.429e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.62 -126.48 -2.86 CH4 + CH4(g) -124.18 -127.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.97 -40.12 -3.15 H2 + H2(g) -37.11 -40.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.25 -12.15 -2.89 O2 - O[18O](g) -11.95 -14.85 -2.89 O[18O] + O2(g) -8.97 -11.87 -2.89 O2 + O[18O](g) -11.67 -14.57 -2.89 O[18O] ------------------ diff --git a/ex7.out b/ex7.out index 0b200776..fd0bb9e9 100644 --- a/ex7.out +++ b/ex7.out @@ -211,7 +211,7 @@ Reading input data for simulation 2. REACTION 1 CH2O(NH3)0.07 1.0 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol - USER_GRAPH Example 7 + USER_GRAPH 1 Example 7 -headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume -chart_title "Gas Composition as a Result of Organic Decomposition" -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" @@ -226,10 +226,10 @@ Reading input data for simulation 2. 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross - 100 REM end of program + 100 REM end of program -end USER_GRAPH 2 Example 7 - -headings Fixed_P:...Pressure Fixed_P:...Volume + -headings Fixed_P:...Pressure Fixed_P:...Volume -chart_title "Total Gas Pressure and Volume as a Result of Organic Decomposition" -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" -axis_scale x_axis 1 1e3 auto auto log @@ -239,12 +239,12 @@ Reading input data for simulation 2. -start 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 20 mM_OM = RXN * 1e3 - 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) 40 vol = moles * 0.08207 * TK / 1.1 - 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 100 REM end of program - -end + -end END ----------------------------------------- Beginning of batch-reaction calculations. @@ -1603,15 +1603,15 @@ Reading input data for simulation 3. USE solution 1 USE reaction 1 GAS_PHASE 1 Fixed volume gas phase - fixed_volume + fixed_volume volume 23.19 CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 H2O(g) 0.0 equilibrate 1 - USER_GRAPH - -headings Fixed_Volume: CH4 CO2 N2 H2O + USER_GRAPH 1 + -headings Fixed_Volume: CH4 CO2 N2 H2O -start 10 mM_OM = RXN * 1e3 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 @@ -1624,10 +1624,10 @@ Reading input data for simulation 3. -headings Fixed_V:...Pressure Fixed_V:...Volume -start 10 mM_OM = RXN * 1e3 - 20 tot_p = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("H2O(g)") - 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle - 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 - -end + 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end END -------------------------------------------------------- Beginning of initial gas_phase-composition calculations.