From 690518be8e0a24959f1b36ab9ee874421dc94e33 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Mon, 26 Aug 2013 20:20:16 +0000 Subject: [PATCH] Tony's latest changes, including F1 and F2. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7962 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- Amm.dat | 31 ++++++++++++++++--------------- phreeqc.dat | 46 +++++++++++++++++++++++----------------------- 2 files changed, 39 insertions(+), 38 deletions(-) diff --git a/Amm.dat b/Amm.dat index 07975c6a..a97f659f 100644 --- a/Amm.dat +++ b/Amm.dat @@ -79,9 +79,9 @@ Na+ = Na+ -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility -dw 1.33e-9 - -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 4.0 0.162 47.67 -3.09e-3 0.725 # supcrt modified + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # supcrt modified # for calculating densities (rho) when I > 3... -# -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 +# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 K+ = K+ -gamma 3.5 0.015 -dw 1.96e-9 @@ -118,15 +118,15 @@ Cl- = Cl- CO3-2 = CO3-2 -gamma 5.4 0.0 -dw 0.955e-9 - -Vm 6.95 0 0 -5.98 8.32 0 -0.115 167 -0.026 1 # supcrt modified + -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -3.43e-2 1 # supcrt modified SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 - -Vm 8.0 2.51 -42.5 5.41 4.23 0 0 0 0 1 # supcrt modified + -Vm 8 2.3 -46.04 6.245 3.82 0 0 0 0 1 # supcrt modified NO3- = NO3- -gamma 3.0 0.0 -dw 1.9e-9 - -Vm 6.392 6.78 0 -3.06 0.449 0 0.80 0 -1.05e-2 1 # supcrt modified + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -1.2e-2 1 # supcrt modified AmmH+ = AmmH+ -gamma 2.5 0.0 -dw 1.98e-9 @@ -202,7 +202,7 @@ CO3-2 + H+ = HCO3- -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0.0 -dw 1.18e-9 - -Vm 8.60 0 -12.0 0 1.643 0 0 167 0 1 # supcrt modified + -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal @@ -386,17 +386,17 @@ Na+ + CO3-2 = NaCO3- -log_k 1.27 -delta_h 8.91 kcal -dw 5.85e-10 - -Vm 3.99 0 15.3 -8.12 3.11 0 2.7 0 0.026 1 + -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 2.33e-2 1 Na+ + HCO3- = NaHCO3 -log_k -0.25 -delta_h -1 kcal -dw 6.73e-10 - -Vm 0.51 + -Vm 0.431 Na+ + SO4-2 = NaSO4- -log_k 0.7 -delta_h 1.120 kcal -dw 6.18e-10 - -Vm 1e-5 19.3 1.07 -2.05 3.41 0 4.7 0 0 0.77 # not in supcrt + -Vm 1e-5 16.4 -6.78e-2 -1.05 4.14 0 6.86 0 2.42e-2 0.53 # not in supcrt -gamma 5.4 0.0 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 @@ -410,6 +410,7 @@ K+ + SO4-2 = KSO4- -analytical 3.106 0.0 -673.6 -dw 7.46e-10 -gamma 5.4 0.0 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0.0 @@ -907,13 +908,13 @@ Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 -log_k -4.36 -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -analytical_expression 84.637 0 -3129.3 -31.69 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 @@ -1063,7 +1064,8 @@ Halite Sylvite KCl = K+ + Cl- log_k 0.900 - -analytic 3.984 0.0 -919.55 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 Vm 37.5 CO2(g) CO2 = CO2 @@ -1249,8 +1251,7 @@ EXCHANGE_SPECIES Ba+2 + 2X- = BaX2 -log_k 0.91 - -gamma 5.0 0.0 - -gamma 4.0 0.153 # Barite solubility + -gamma 4.0 0.153 -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 @@ -1284,7 +1285,6 @@ EXCHANGE_SPECIES AlOH+2 + 2X- = AlOHX2 -log_k 0.89 -gamma 0.0 0.0 - -gamma 5.4 0.0 SURFACE_MASTER_SPECIES Hfo_s Hfo_sOH @@ -1595,6 +1595,7 @@ Pyrite # Example of KINETICS data block for Organic_C rate: # KINETICS 1 # Organic_C +# -formula C # -tol 1e-8 # # m in mol/kgw # -m0 5e-3 diff --git a/phreeqc.dat b/phreeqc.dat index 95bc358c..d8434b77 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -79,9 +79,9 @@ Na+ = Na+ -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility -dw 1.33e-9 - -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 4.0 0.162 47.67 -3.09e-3 0.725 # supcrt modified + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # supcrt modified # for calculating densities (rho) when I > 3... -# -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 +# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 K+ = K+ -gamma 3.5 0.015 -dw 1.96e-9 @@ -118,15 +118,15 @@ Cl- = Cl- CO3-2 = CO3-2 -gamma 5.4 0.0 -dw 0.955e-9 - -Vm 6.95 0 0 -5.98 8.32 0 -0.115 167 -0.026 1 # supcrt modified + -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -3.43e-2 1 # supcrt modified SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 - -Vm 8.0 2.51 -42.5 5.41 4.23 0 0 0 0 1 # supcrt modified + -Vm 8 2.3 -46.04 6.245 3.82 0 0 0 0 1 # supcrt modified NO3- = NO3- -gamma 3.0 0.0 -dw 1.9e-9 - -Vm 6.392 6.78 0 -3.06 0.449 0 0.80 0 -1.05e-2 1 # supcrt modified + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -1.2e-2 1 # supcrt modified #AmmH+ = AmmH+ # -gamma 2.5 0.0 # -dw 1.98e-9 @@ -202,7 +202,7 @@ CO3-2 + H+ = HCO3- -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0.0 -dw 1.18e-9 - -Vm 8.60 0 -12.0 0 1.643 0 0 167 0 1 # supcrt modified + -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal @@ -351,11 +351,11 @@ Ca+2 + H2PO4- = CaH2PO4+ -log_k 1.408 -delta_h 3.4 kcal -gamma 5.4 0.0 -#Ca+2 + F- = CaF+ -# -log_k 0.94 -# -delta_h 4.120 kcal -# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt -# -gamma 5.5 0.0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 Mg+2 + H2O = MgOH+ + H+ -log_k -11.44 -delta_h 15.952 kcal @@ -400,18 +400,17 @@ Na+ + CO3-2 = NaCO3- -log_k 1.27 -delta_h 8.91 kcal -dw 5.85e-10 - -Vm 3.99 0 15.3 -8.12 3.11 0 2.7 0 0.026 1 - #-gamma 5.4 0.0 + -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 2.33e-2 1 Na+ + HCO3- = NaHCO3 -log_k -0.25 -delta_h -1 kcal -dw 6.73e-10 - -Vm 0.51 + -Vm 0.431 Na+ + SO4-2 = NaSO4- -log_k 0.7 -delta_h 1.120 kcal -dw 6.18e-10 - -Vm 1e-5 19.3 1.07 -2.05 3.41 0 4.7 0 0 0.77 # not in supcrt + -Vm 1e-5 16.4 -6.78e-2 -1.05 4.14 0 6.86 0 2.42e-2 0.53 # not in supcrt -gamma 5.4 0.0 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 @@ -425,6 +424,7 @@ K+ + SO4-2 = KSO4- -analytical 3.106 0.0 -673.6 -dw 7.46e-10 -gamma 5.4 0.0 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0.0 @@ -922,13 +922,13 @@ Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 -log_k -4.36 -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -analytical_expression 84.637 0 -3129.3 -31.69 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 @@ -1078,7 +1078,8 @@ Halite Sylvite KCl = K+ + Cl- log_k 0.900 - -analytic 3.984 0.0 -919.55 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 Vm 37.5 CO2(g) CO2 = CO2 @@ -1253,9 +1254,9 @@ EXCHANGE_SPECIES NH4+ + X- = NH4X log_k 0.6 - -gamma 2.5 0.0 + -gamma 2.5 0.0 delta_h -2.4 # Laudelout et al., 1968 - + # AmmH+ + X- = AmmHX # -log_k 0.6 # -gamma 2.5 0.0 @@ -1278,8 +1279,7 @@ EXCHANGE_SPECIES Ba+2 + 2X- = BaX2 -log_k 0.91 - -gamma 5.0 0.0 - -gamma 4.0 0.153 # Barite solubility + -gamma 4.0 0.153 -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 @@ -1313,7 +1313,6 @@ EXCHANGE_SPECIES AlOH+2 + 2X- = AlOHX2 -log_k 0.89 -gamma 0.0 0.0 - -gamma 5.4 0.0 SURFACE_MASTER_SPECIES Hfo_s Hfo_sOH @@ -1624,6 +1623,7 @@ Pyrite # Example of KINETICS data block for Organic_C rate: # KINETICS 1 # Organic_C +# -formula C # -tol 1e-8 # # m in mol/kgw # -m0 5e-3