From 9f148afd1a324939b329fef5a3c49fad2c08f5d5 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Tue, 24 Sep 2024 22:03:35 +0000 Subject: [PATCH] Squashed 'database/' changes from 5146dd68..24d2c771 24d2c771 Tony updated OH- viscosity git-subtree-dir: database git-subtree-split: 24d2c771f3830a122fc3f91d5f0b185c0128bdfb --- Amm.dat | 14 ++++++++------ phreeqc.dat | 14 ++++++++------ phreeqc_rates.dat | 14 ++++++++------ pitzer.dat | 11 ++++++----- 4 files changed, 30 insertions(+), 23 deletions(-) diff --git a/Amm.dat b/Amm.dat index c7169124..17d8d243 100644 --- a/Amm.dat +++ b/Amm.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -1938,15 +1940,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 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 -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# 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. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. diff --git a/phreeqc.dat b/phreeqc.dat index 04fe478e..9d281f84 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -1938,15 +1940,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 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 -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# 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. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 50a5e0d4..bd1eb678 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -3128,15 +3130,15 @@ Wollastonite -6.97 700 56 0.4 0 0 # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 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 -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# 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. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. diff --git a/pitzer.dat b/pitzer.dat index 0f7579f9..ba90d9e9 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -132,7 +132,7 @@ H2Sg = H2Sg # H2S H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- log_k 10.3393; delta_h -3.561 kcal @@ -145,6 +145,7 @@ CO3-2 + 2 H+ = CO2 + H2O delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -1011,15 +1012,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # 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 -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# 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. 5. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.