From f542086e3174d34749d7bbb5dfa21f62785be07e Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Tue, 30 Apr 2013 15:13:17 +0000 Subject: [PATCH] Revised to be consistent with Amm.dat git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7663 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- phreeqc.dat | 37 ++++++++++++++++++++----------------- 1 file changed, 20 insertions(+), 17 deletions(-) diff --git a/phreeqc.dat b/phreeqc.dat index dcde9c30..bfd0d5fc 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -76,6 +76,7 @@ Mg+2 = Mg+2 -dw 0.705e-9 -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # supcrt modified 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 @@ -98,6 +99,7 @@ Al+3 = Al+3 -dw 0.559e-9 -Vm -3.3404 -17.1108 14.9917 -2.0716 2.8711 9 # supcrt Ba+2 = Ba+2 + -gamma 5.0 0 -gamma 4.0 0.153 # Barite solubility -dw 0.848e-9 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # supcrt modified @@ -109,14 +111,14 @@ H4SiO4 = H4SiO4 -dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # from pitzer.dat + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat -dw 2.03e-9 -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # supcrt modified CO3-2 = CO3-2 -gamma 5.4 0.0 -dw 0.955e-9 - -Vm 5.224 0 0 -5.85 5.126 0 0.404 110 -5.74e-3 1 # supcrt modified + -Vm 6.95 0 0 -5.98 8.32 0 -0.115 167 -0.026 1 # supcrt modified SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 @@ -200,13 +202,13 @@ 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 8.615 0 -12.21 0 1.667 0 0 264 0 1 # supcrt modified + -Vm 8.60 0 -12.0 0 1.643 0 0 167 0 1 # supcrt modified CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -dw 1.92e-9 - -Vm 21.78 -49.4 -91.7 31.96 # supcrt modified + -Vm 20.85 -46.93 -79.0 27.9 -0.193 # supcrt modified CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal @@ -395,16 +397,16 @@ Mg+2 + F- = MgF+ Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + CO3-2 = NaCO3- - -log_k 0.65 - -delta_h 0.7 kcal + -log_k 1.27 + -delta_h 8.91 kcal -dw 5.85e-10 - -Vm 3.411 0 15.99 -8.20 2.258 0 4.06 0 -2.21e-2 1 - -gamma 5.4 0.0 + -Vm 3.99 0 15.3 -8.12 3.11 0 2.7 0 0.026 1 + #-gamma 5.4 0.0 Na+ + HCO3- = NaHCO3 - -log_k 0.4 - -delta_h -0.4 kcal + -log_k -0.25 + -delta_h -1 kcal -dw 6.73e-10 - -Vm 4.64 + -Vm 0.51 Na+ + SO4-2 = NaSO4- -log_k 0.7 -delta_h 1.120 kcal @@ -933,7 +935,7 @@ Celestite -log_k -6.63 -delta_h -4.037 kcal # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # Howell et al., 1992, JCED 37, 464. + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 @@ -1069,8 +1071,9 @@ Pyrochroite -log_k 15.2 Halite NaCl = Cl- + Na+ - log_k 1.570 - -analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + log_k 1.570 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- @@ -1081,9 +1084,9 @@ CO2(g) CO2 = CO2 -log_k -1.468 -delta_h -4.776 kcal - -analytic 119.87356 2.185434e-2 -7337.8 -44.7652 669371 + -analytic 109.534 1.9913e-2 -6986.04 -40.83 669370 -T_c 304.2 # critical T, K - -P_c 72.80 # critical P, atm + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O