From dd98e151672348f240062be7fe72242e86226696 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 12 Mar 2025 02:58:54 -0600 Subject: [PATCH] Tony's changes Mar 12 plus my corrections. --- Amm.dat | 6 +++--- phreeqc.dat | 2 +- phreeqc_rates.dat | 14 +++++++------- 3 files changed, 11 insertions(+), 11 deletions(-) diff --git a/Amm.dat b/Amm.dat index efdcd529..58d6c0d9 100644 --- a/Amm.dat +++ b/Amm.dat @@ -199,7 +199,7 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 @@ -304,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O # -delta_h -187.055 kcal # -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 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 AmmH+ = Amm + H+ #NH4+ = NH3 + H+ @@ -1953,7 +1953,7 @@ END # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/phreeqc.dat b/phreeqc.dat index f2b7697b..51d44013 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -203,7 +203,7 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d902f40b..47cd6072 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -76,7 +76,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -170,7 +170,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -316,8 +316,8 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ + -gamma 2.10 -0.0419 + -log_k 1.212; -delta_h 8.61 kJ -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 -viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629 -dw 0.9e-9 100 2.1 2 0 @@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -672,7 +672,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23 -delta_h 17.6 kcal @@ -3143,7 +3143,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4.