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Minor updates to databases.
Tony fixed potential null pointer. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12461 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
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18
Amm.dat
18
Amm.dat
@ -989,6 +989,7 @@ Gibbsite
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Al(OH)3 + 3 H+ = Al+3 + 3 H2O
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-log_k 8.11
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-delta_h -22.800 kcal
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-Vm 32.22
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Al(OH)3(a)
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Al(OH)3 + 3 H+ = Al+3 + 3 H2O
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-log_k 10.8
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@ -997,18 +998,22 @@ Kaolinite
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Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
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-log_k 7.435
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-delta_h -35.300 kcal
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-Vm 99.35
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Albite
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NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
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-log_k -18.002
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-delta_h 25.896 kcal
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-Vm 101.31
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Anorthite
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CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
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-log_k -19.714
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-delta_h 11.580 kcal
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-Vm 105.05
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K-feldspar
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KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
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-log_k -20.573
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-delta_h 30.820 kcal
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-Vm 108.15
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K-mica
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KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
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-log_k 12.703
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@ -1021,23 +1026,28 @@ Ca-Montmorillonite
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Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
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-log_k -45.027
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-delta_h 58.373 kcal
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-Vm 156.16
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Talc
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Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
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-log_k 21.399
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-delta_h -46.352 kcal
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-Vm 68.34
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Illite
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K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
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-log_k -40.267
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-delta_h 54.684 kcal
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-Vm 141.48
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Chrysotile
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Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
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-log_k 32.2
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-delta_h -46.800 kcal
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-analytic 13.248 0.0 10217.1 -6.1894
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-Vm 106.5808 # 277.11/2.60
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Sepiolite
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Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
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-log_k 15.760
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-delta_h -10.700 kcal
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-Vm 143.765
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Sepiolite(d)
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Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
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-log_k 18.66
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@ -1045,10 +1055,12 @@ Hematite
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Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
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-log_k -4.008
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-delta_h -30.845 kcal
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-Vm 30.39
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Goethite
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FeOOH + 3 H+ = Fe+3 + 2 H2O
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-log_k -1.0
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-delta_h -14.48 kcal
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-Vm 20.84
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Fe(OH)3(a)
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Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
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-log_k 4.891
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@ -1056,12 +1068,14 @@ Pyrite
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FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
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-log_k -18.479
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-delta_h 11.300 kcal
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-Vm 23.48
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FeS(ppt)
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FeS + H+ = Fe+2 + HS-
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-log_k -3.915
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Mackinawite
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FeS + H+ = Fe+2 + HS-
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-log_k -4.648
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-Vm 20.45
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Sulfur
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S + 2H+ + 2e- = H2S
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-log_k 4.882
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@ -1781,13 +1795,13 @@ END
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# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
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# The volume (cm3/mol) is
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# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
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# a4 * 1e4 / (2600 + pb) / (T - 228) - W * 1e5 * QBrn)
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# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
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# + z^2 / 2 * Av * f(I^0.5)
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# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
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# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
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# 41.84 transforms cal/bar/mol into cm3/mol.
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# pb is pressure in bar.
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# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
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# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
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# W is fitted on measured solution densities.
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# z is charge of the solute species.
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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@ -1806,13 +1806,13 @@ END
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# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
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# The volume (cm3/mol) is
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# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
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# a4 * 1e4 / (2600 + pb) / (T - 228) - W * 1e5 * QBrn)
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# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
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# + z^2 / 2 * Av * f(I^0.5)
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# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
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# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
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# 41.84 transforms cal/bar/mol into cm3/mol.
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# pb is pressure in bar.
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# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
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# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
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# W is fitted on measured solution densities.
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# z is charge of the solute species.
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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@ -977,3 +977,5 @@ END
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# =============================================================================================
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# It remains the responsibility of the user to check the calculated results, for example with
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# measured solubilities as a function of (P, T).
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# ref. 3. Appelo, submitted.
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