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Latest test cases after removing solid solution structures.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6080 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2012-01-18 16:14:53 +00:00
parent d291777d9d
commit 46db385b2f
3 changed files with 4755 additions and 4671 deletions
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66
ex20a.out
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@ -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

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ex20b.out
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ex7.out
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@ -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"
@ -1610,7 +1610,7 @@ Reading input data for simulation 3.
N2(g) 0.0
H2O(g) 0.0
equilibrate 1
USER_GRAPH
USER_GRAPH 1
-headings Fixed_Volume: CH4 CO2 N2 H2O
-start
10 mM_OM = RXN * 1e3
@ -1624,7 +1624,7 @@ 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)")
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