diff --git a/Amm.dat b/Amm.dat index 2ae946d5..d6094609 100644 --- a/Amm.dat +++ b/Amm.dat @@ -112,7 +112,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -159,7 +159,7 @@ AmmH+ = AmmH+ -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 diff --git a/phreeqc.dat b/phreeqc.dat index c8e0f4c7..e2af2693 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -160,7 +160,7 @@ NO3- = NO3- # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 178 3.747 0 1.220 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -307,7 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d11dd870..9926adb6 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -160,7 +160,7 @@ NO3- = NO3- # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 178 3.747 0 1.220 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 - + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 @@ -2982,7 +2981,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # EXCHANGE_MASTER_SPECIES # X_montm_mg X_montm_mg-0.34 # EXCHANGE_SPECIES -# # The Gapon formulation is easiest... +# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES # X_montm_mg-0.34 = X_montm_mg-0.34 # 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # # 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 # @@ -2991,13 +2990,13 @@ Wollastonite -6.97 700 56 0.4 0 0 # # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX # # # uncomment the following lines to see the effect... -# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73 +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86 # # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83 # # # also adapt the log_k`s of the solids... # # PHASES # # Montmorillonite(MgMg) # # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 - # # log_k 2.73 + # # log_k 2.86 # # Montmorillonite(MgCa) # # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 # # log_k 2.83 @@ -3008,8 +3007,8 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10 # # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 # # # write the Gaines-Thomas formulas... -# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # -# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # +# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # +# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # # # # The default exchanger X can be used, uncomment the follwing lines # # # redefine f_Na in the rate... @@ -3021,7 +3020,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # # 40 SAVE area * rate * affinity * TIME -# # -end +# # -end # # # adapt log_k`s of the solids with default exchanger X: # # PHASES # # Montmorillonite(MgK) diff --git a/pitzer.dat b/pitzer.dat index c77909a7..4cdc7de2 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -79,7 +79,7 @@ Ca+2 = Ca+2 Sr+2 = Sr+2 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768