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Tony tweaked phreeqc_rates.dat and added rate_xmpls test case.
This commit is contained in:
David Parkhurst
parent
017185a7b2
commit
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@ -1917,27 +1917,33 @@ Pyrolusite
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# Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
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#
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PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
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# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat.
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# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat,
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# tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
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Actinolite # Hornblende, Ferroactinolite
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Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
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Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15 H+ + 7 H2O = 0.5 Al+3 + 2 Ca+2 + 2.5 Fe+2 + 2.25 Mg+2 + 7.75 H4SiO4
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log_k 7.128
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delta_h -181.662 #kJ/mol #19bla/lac
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-analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7
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-analytic -5.0954182E3 -6.949504E-1 3.0825312E5 1.8133351E3 -1.8767155E7
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Almandine # (alpha)
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Fe3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Fe+2 + 3 H4SiO4
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log_k 42.180
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log_k 42.18
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delta_h -458.683 #kJ/mol #95rob/hem
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-analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7
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-analytic -3.0848427E3 -4.4981168E-1 1.9672956E5 1.0990475E3 -1.0509115E7
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Analcime
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Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4
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Na0.99Al0.99Si2.01O6:H2O + 3.96 H+ + 1.04 H2O = 0.99 Al+3 + 0.99 Na+ + 2.01 H4SiO4
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log_k 6.654
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delta_h -98 #kJ/mol #04neu/hov
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-analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6
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-analytic -1.3403358E3 -1.8135021E-1 8.3684586E4 4.7527556E2 -4.9476886E6
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Andalusite
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Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
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Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
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log_k 16.206
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delta_h -244.610 #kJ/mol #Internal calculation
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-analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6
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delta_h -244.61 #kJ/mol #Internal calculation
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-analytic -1.339469E3 -2.048042E-1 8.5279067E4 4.7661954E2 -4.3249835E6
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Andesine # defined for elemental release
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Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4-
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@ -1945,42 +1951,50 @@ Andradite
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Ca3Fe2Si3O12 + 12 H+ = 3 Ca+2 + 2 Fe+3 + 3 H4SiO4
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log_k 33.787
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delta_h -327.864 #kJ/mol #Internal calculation
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-analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6
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-analytic -2.9077837E3 -4.2372897E-1 1.7981493E5 1.040602E3 -9.7870213E6
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Anglesite
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PbSO4 = 1Pb+2 + 1SO4-2
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PbSO4 = Pb+2 + SO4-2
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log_k -7.848
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delta_h 11.550 #kJ/mol #89cox/wag
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-analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6
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delta_h 11.55 #kJ/mol #89cox/wag
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-analytic -1.6531905E3 -2.6395706E-1 9.1051907E4 5.9877724E2 -5.5987833E6
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Annite
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KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4
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KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + 3 Fe+2 + K+ + 3 H4SiO4
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log_k 32.771
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delta_h -306.153 #kJ/mol #92cir/nav
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-analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6
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-analytic -2.6382558E3 -3.7460641E-1 1.6621477E5 9.4111433E2 -9.2002058E6
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Anorthite
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Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4
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Ca(Al2Si2)O8 + 8 H+ = 2 Al+3 + Ca+2 + 2 H4SiO4
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log_k 24.235
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delta_h -303.522 #kJ/mol #95rob/hem
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-analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6
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-analytic -1.9788284E3 -2.9190197E-1 1.2612201E5 7.0425974E2 -6.7173266E6
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Anthophyllite
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Mg7Si8O22(OH)2 + 14 H+ + 8 H2O = 7 Mg+2 + 8 H4SiO4
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log_k 73.783
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delta_h -583.247 #kJ/mol #95rob/hem
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-analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7
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-analytic -5.2321622E3 -7.0079895E-1 3.3845592E5 1.8579984E3 -1.9360477E7
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Antigorite
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Mg48Si34O85(OH)62 + 96 H+ = 48 Mg+2 + 34 H4SiO4 + 11 H2O
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log_k 500.080
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log_k 500.08
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delta_h -3743.421 #kJ/mol #98hol/pow
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-analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8
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-analytic -2.9383249E4 -4.0195982 1.8738549E6 1.0481455E4 -1.0123582E8
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# As2S3 # Orpiment # no As in phreeqc.dat
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# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+
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# log_k -65.110
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# delta_h 334.975 #kJ/mol #Internal calculation
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# -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6
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Augite # Pyroxene(CaAl)
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CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O
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CaAl(AlSi)O6 + 8 H+ = 2 Al+3 + Ca+2 + H4SiO4 + 2 H2O
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log_k 36.234
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delta_h -370.792 #kJ/mol #Internal calculation
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-analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6
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-analytic -1.5908243E3 -2.4603865E-1 1.0453251E5 5.681931E2 -4.9909659E6
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Biotite # defined for elemental release
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KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4
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@ -1988,272 +2002,323 @@ Bronzite # defined for elemental release
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Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4
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Brucite
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Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O
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Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
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log_k 17.112
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delta_h -114.518 #kJ/mol #08bla
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-analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5
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-analytic -3.5641635E2 -5.3167189E-2 2.4317829E4 1.2873122E2 -9.5286882E5
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Bytownite # defined for elemental release
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Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4-
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Chabazite
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Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O
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Ca(Al2Si4)O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + 2 H2O
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log_k 11.541
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delta_h -200.464 #kJ/mol #08bla
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-analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6
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-analytic -2.5875779E3 -3.5298441E-1 1.6180839E5 9.1700928E2 -9.5494778E6
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Chamosite(Daphnite)
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Fe5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Fe+2 + 3 H4SiO4 + 6 H2O
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log_k 47.603
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delta_h -497.518 #kJ/mol #01vid/par
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-analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7
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-analytic -3.7422355E3 -5.4789298E-1 2.3185338E5 1.338448E3 -1.2120616E7
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Chrysotile
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Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
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Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
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log_k 33.182
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delta_h -244.552 #kJ/mol #04eva
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-analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6
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-analytic -1.8039877E3 -2.4743291E-1 1.1552931E5 6.4375706E2 -6.1763163E6
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Clinochlore
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Mg5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Mg+2 + 3 H4SiO4 + 6 H2O
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log_k 61.706
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delta_h -593.773 #kJ/mol #05vid/par
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-analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7
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-analytic -3.933293E3 -5.6860144E-1 2.4698841E5 1.4055516E3 -1.2607E7
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Clinoptilolite(Ca)
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Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4
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Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.4 H+ + 3.7 H2O = 1.1 Al+3 + 0.55 Ca+2 + 4.9 H4SiO4
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log_k -2.085
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delta_h -58.407 #kJ/mol #09bla
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-analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6
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-analytic -2.3815518E3 -3.0085981E-1 1.4942318E5 8.390927E2 -9.6254008E6
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Clinoptilolite(K)
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K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4
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K1.1(Si4.9Al1.1)O12:2.7H2O + 4.4 H+ + 4.9 H2O = 1.1 Al+3 + 1.1 K+ + 4.9 H4SiO4
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log_k -1.142
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delta_h -49.035 #kJ/mol #09bla
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-analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6
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-analytic -2.3148616E3 -2.905299E-1 1.4612903E5 8.1530832E2 -9.5298429E6
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Clinoptilolite(Na)
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Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4
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Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.4 H+ + 4.1 H2O = 1.1 Al+3 + 1.1 Na+ + 4.9 H4SiO4
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log_k -0.113
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delta_h -50.769 #kJ/mol #09bla
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-analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6
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-analytic -2.3846087E3 -2.9645291E-1 1.4988094E5 8.401942E2 -9.6738611E6
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Cordierite
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Mg2Al3(AlSi5)O18 + 16 H+ + 2 H2O = 4 Al+3 + 2 Mg+2 + 5 H4SiO4
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log_k 49.433
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delta_h -648.745 #kJ/mol #95rob/hem
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-analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7
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-analytic -4.3696636E3 -6.2958321E-1 2.8022776E5 1.5507866E3 -1.5147654E7
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Cristobalite # (alpha)
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SiO2 + 2H2O = 1H4SiO4
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SiO2 + 2 H2O = H4SiO4
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log_k -3.158
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delta_h 18.829 #kJ/mol #04fab/sax
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-analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6
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-analytic -3.544017E2 -4.1702635E-2 2.2114271E4 1.2427357E2 -1.6001472E6
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# Cristobalite(beta)
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# SiO2 + 2H2O = 1H4SiO4
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# log_k -3.096
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# #delta_h 0 #kJ/mol
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# -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6
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Dawsonite
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NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O
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NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
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log_k 4.327
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delta_h -76.330 #kJ/mol #76fer/stu
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-analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6
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delta_h -76.33 #kJ/mol #76fer/stu
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-analytic -1.21599E3 -1.9110794E-1 6.8919359E4 4.3970018E2 -3.7220307E6
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Diaspore
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AlO(OH) + 3H+ = 1Al+3 + 2H2O
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AlO(OH) + 3 H+ = Al+3 + 2 H2O
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log_k 6.866
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delta_h -108.760 #kJ/mol #95rob/hem
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-analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6
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delta_h -108.76 #kJ/mol #95rob/hem
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-analytic -4.8201662E2 -7.7930965E-2 2.9964822E4 1.7237439E2 -1.3257386E6
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Diopside
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CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4
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CaMg(SiO3)2 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4
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log_k 21.743
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delta_h -153.574 #kJ/mol #Internal calculation
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-analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6
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-analytic -1.332806E3 -1.8198553E-1 8.603858E4 4.749095E2 -4.8802351E6
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Dolomite(disordered)
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CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2
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CaMg(CO3)2 + 2 H+ = 2 HCO3- + Ca+2 + Mg+2
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log_k 4.299
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delta_h -73.162 #kJ/mol #78hel/del,92ajoh
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-analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6
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-analytic -1.7814432E3 -2.8852695E-1 9.9263747E4 6.4714027E2 -5.5533944E6
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Edenite # (alpha)
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Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4
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Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18 H+ + 4 H2O = Al+3 + 2 Ca+2 + 5 Mg+2 + Na+ + 7 H4SiO4
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log_k 81.946
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delta_h -679.296 #kJ/mol #97got
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-analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7
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-analytic -5.4623009E3 -7.5241996E-1 3.5051336E5 1.9444511E3 -1.942E7
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Enstatite # (alpha)
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MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4
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MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4
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log_k 11.844
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delta_h -93.265 #kJ/mol #78hel/del
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-analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6
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-analytic -7.0139177E2 -9.4618096E-2 4.5846726E4 2.4912172E2 -2.5565294E6
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Epidote
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Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O
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log_k 32.230
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Ca2FeAl2Si3O12(OH) + 13 H+ = 2 Al+3 + 2 Ca+2 + Fe+3 + 3 H4SiO4 + H2O
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log_k 32.23
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delta_h -411.613 #kJ/mol #04got
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-analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7
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-analytic -3.1567388E3 -4.6487997E-1 1.9676775E5 1.1260692E3 -1.0558252E7
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Fayalite
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Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4
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log_k 19.030
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Fe2SiO4 + 4 H+ = 2 Fe+2 + H4SiO4
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log_k 19.03
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delta_h -157.157 #kJ/mol #Internal calculation
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-analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6
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-analytic -1.0258478E3 -1.4618015E-1 6.6129821E4 3.6618221E2 -3.5053712E6
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|
||||
Ferroactinolite # = Ferrotremolite
|
||||
(Ca2Fe5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Fe+2 + 8 H4SiO4
|
||||
log_k 53.699
|
||||
delta_h -412.225 #kJ/mol #Internal calculation
|
||||
-analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7
|
||||
-analytic -4.942592E3 -6.6976495E-1 3.1400258E5 1.7585882E3 -1.8552107E7
|
||||
|
||||
Fluorapatite # (Natur)
|
||||
Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4-
|
||||
log_k -0.910
|
||||
Ca5(PO4)3F + 6 H+ = 5 Ca+2 + F- + 3 H2PO4-
|
||||
log_k -0.91
|
||||
delta_h -115.601 #kJ/mol #Internal calculation
|
||||
-analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7
|
||||
-analytic -3.7675938E3 -6.2227437E-1 2.0719593E5 1.369906E3 -1.1775417E7
|
||||
|
||||
Forsterite
|
||||
Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4
|
||||
Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
|
||||
log_k 28.609
|
||||
delta_h -217.115 #kJ/mol #Internal calculation
|
||||
-analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6
|
||||
-analytic -1.0983766E3 -1.5385695E-1 7.321503E4 3.91599E2 -3.7061609E6
|
||||
|
||||
Glauconite
|
||||
(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2
|
||||
(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7 H+ + 3 H2O = 0.5 Al+3 + 1.25 Fe+3 + 0.75 K+ + 0.25 Mg+2 + 3.75 H4SiO4 + 0.25 Fe+2
|
||||
log_k 1.873
|
||||
delta_h -120.903 #kJ/mol #15bla/vie
|
||||
-analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6
|
||||
-analytic -2.3976207E3 -3.2091227E-1 1.4807364E5 8.4865741E2 -9.0151175E6
|
||||
|
||||
Glaucophane
|
||||
Na2(Mg3Al2)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Al+3 + 3 Mg+2 + 2 Na+ + 8 H4SiO4
|
||||
log_k 37.026
|
||||
delta_h -378.727 #kJ/mol #95rob/hem
|
||||
-analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7
|
||||
-analytic -5.095188E3 -6.8518568E-1 3.2040873E5 1.8087612E3 -1.9006796E7
|
||||
|
||||
Grossular
|
||||
Ca3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 H4SiO4
|
||||
log_k 49.372
|
||||
delta_h -442.383 #kJ/mol #95rob/hem
|
||||
-analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7
|
||||
-analytic -2.9566754E3 -4.3410622E-1 1.8868769E5 1.057027E3 -1.0038715E7
|
||||
# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite
|
||||
|
||||
Heulandite(Na)
|
||||
Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4
|
||||
log_k 2.797
|
||||
delta_h -126.775 #kJ/mol #09bla
|
||||
-analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7
|
||||
Heulandite(Ca)
|
||||
Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4
|
||||
Ca1.07Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 1.07 Ca+2 + 6.86 H4SiO4
|
||||
log_k 2.457
|
||||
delta_h -139.108 #kJ/mol #09bla
|
||||
-analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7
|
||||
-analytic -3.7607701E3 -5.0483789E-1 2.3083824E5 1.3337643E3 -1.4294418E7
|
||||
|
||||
# Ilmenite # Ti not in phreeqc.dat
|
||||
# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4
|
||||
# log_k 1.816
|
||||
# delta_h -87.445 #kJ/mol #Internal calculation
|
||||
# -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6
|
||||
|
||||
Heulandite(Na)
|
||||
Na2.14Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 2.14 Na+ + 6.86 H4SiO4
|
||||
log_k 2.797
|
||||
delta_h -126.775 #kJ/mol #09bla
|
||||
-analytic -3.7890714E3 -4.9720069E-1 2.3269508E5 1.3423841E3 -1.4400431E7
|
||||
|
||||
Jadeite
|
||||
NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4
|
||||
NaAl(SiO3)2 + 4 H+ + 2 H2O = Al+3 + Na+ + 2 H4SiO4
|
||||
log_k 7.561
|
||||
delta_h -95.502 #kJ/mol #95rob/hem
|
||||
-analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6
|
||||
-analytic -1.3237509E3 -1.8118316E-1 8.2628986E4 4.7016122E2 -4.9060741E6
|
||||
|
||||
Kyanite
|
||||
Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O
|
||||
Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
|
||||
log_k 15.936
|
||||
delta_h -240.322 #kJ/mol #Internal calculation
|
||||
-analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6
|
||||
-analytic -1.3447799E3 -2.0581745E-1 8.5324148E4 4.7877192E2 -4.3369481E6
|
||||
|
||||
Labradorite # defined for elemental release
|
||||
Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4-
|
||||
|
||||
Larnite(alpha)
|
||||
Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
|
||||
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
|
||||
log_k 39.044
|
||||
delta_h -238.161 #kJ/mol #95rob/hem
|
||||
-analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6
|
||||
-analytic -8.9908942E2 -1.301379E-1 6.3335055E4 3.2296168E2 -3.0793446E6
|
||||
|
||||
Larnite(beta)
|
||||
Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
|
||||
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
|
||||
log_k 39.322
|
||||
#delta_h 0 #kJ/mol
|
||||
-analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6
|
||||
-analytic -9.0365527E2 -1.3027777E-1 6.4015139E4 3.243254E2 -3.1477489E6
|
||||
|
||||
Larnite(gamma)
|
||||
Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4
|
||||
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
|
||||
log_k 41.444
|
||||
#delta_h 0 #kJ/mol
|
||||
-analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6
|
||||
-analytic -8.7896206E2 -1.2907359E-1 6.3430487E4 3.1585123E2 -3.1477489E6
|
||||
|
||||
Laumontite
|
||||
Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4
|
||||
Ca(Al2Si4)O12:4H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4
|
||||
log_k 11.695
|
||||
delta_h -204.244 #kJ/mol #96kis/nav
|
||||
-analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6
|
||||
-analytic -2.6447429E3 -3.6684244E-1 1.6419074E5 9.3900001E2 -9.6343473E6
|
||||
|
||||
Leonhardtite
|
||||
MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O
|
||||
MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
|
||||
log_k -0.886
|
||||
delta_h -24.030 #kJ/mol #74nau/ryz
|
||||
-analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6
|
||||
delta_h -24.03 #kJ/mol #74nau/ryz
|
||||
-analytic -1.8009396E3 -2.6450971E-1 9.9216758E4 6.5010323E2 -5.5554353E6
|
||||
|
||||
Leucite # minteq.dat
|
||||
KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+
|
||||
log_k 6.423
|
||||
delta_h -22.085 kcal
|
||||
|
||||
Lizardite
|
||||
Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O
|
||||
Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
|
||||
log_k 33.093
|
||||
delta_h -242.552 #kJ/mol #04eva
|
||||
-analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6
|
||||
-analytic -1.8045338E3 -2.475614E-1 1.1546724E5 6.4405193E2 -6.1786442E6
|
||||
|
||||
Magnetite
|
||||
Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O
|
||||
Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
|
||||
log_k 10.362
|
||||
delta_h -215.594 #kJ/mol #90hem
|
||||
-analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6
|
||||
-analytic -1.3520774E3 -2.1498134E-1 8.0017747E4 4.8502632E2 -3.7344997E6
|
||||
|
||||
Microcline
|
||||
K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4
|
||||
K(AlSi3)O8 + 4 H+ + 4 H2O = Al+3 + K+ + 3 H4SiO4
|
||||
log_k 0.015
|
||||
delta_h -49.203 #kJ/mol #95rob/hem
|
||||
-analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6
|
||||
-analytic -1.6018728E3 -2.1339241E-1 9.9207574E4 5.6723025E2 -6.2943433E6
|
||||
|
||||
Montmorillonite(HcCa)
|
||||
Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4
|
||||
Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.3 Ca+2 + 0.6 Mg+2 + 4 H4SiO4
|
||||
log_k 6.903
|
||||
delta_h -154.564 #kJ/mol #15bla/vie
|
||||
-analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6
|
||||
-analytic -2.3616529E3 -3.1379357E-1 1.4899818E5 8.3431323E2 -9.0744862E6
|
||||
|
||||
Montmorillonite(HcK)
|
||||
K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4
|
||||
K0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 K+ + 0.6 Mg+2 + 4 H4SiO4
|
||||
log_k 4.449
|
||||
delta_h -119.628 #kJ/mol #15bla/vie
|
||||
-analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6
|
||||
-analytic -2.3324885E3 -3.0832834E-1 1.4605682E5 8.2462838E2 -9.022722E6
|
||||
|
||||
Montmorillonite(HcMg)
|
||||
Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4
|
||||
Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.9 Mg+2 + 4 H4SiO4
|
||||
log_k 5.996
|
||||
delta_h -156.964 #kJ/mol #15bla/vie
|
||||
-analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6
|
||||
-analytic -2.3909331E3 -3.1726069E-1 1.5070041E5 8.4429278E2 -9.163021E6
|
||||
|
||||
Montmorillonite(HcNa)
|
||||
Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4
|
||||
Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 Mg+2 + 0.6 Na+ + 4 H4SiO4
|
||||
log_k 5.472
|
||||
delta_h -135.658 #kJ/mol #15bla/vie
|
||||
-analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6
|
||||
-analytic -2.3671642E3 -3.1193536E-1 1.486659E5 8.3634354E2 -9.1085654E6
|
||||
|
||||
Montmorillonite(MgCa)
|
||||
Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
|
||||
Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.17 Ca+2 + 0.34 Mg+2 + 4 H4SiO4
|
||||
log_k 4.222
|
||||
delta_h -146.668 #kJ/mol #15bla/vie
|
||||
-analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6
|
||||
-analytic -2.3648299E3 -3.1580182E-1 1.4861699E5 8.3532612E2 -9.0862785E6
|
||||
|
||||
Montmorillonite(MgK)
|
||||
K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
|
||||
log_k 2.830
|
||||
K0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 K+ + 0.34 Mg+2 + 4 H4SiO4
|
||||
log_k 2.83
|
||||
delta_h -126.865 #kJ/mol #15bla/vie
|
||||
-analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6
|
||||
-analytic -2.3483045E3 -3.1270489E-1 1.4694997E5 8.2983827E2 -9.056946E6
|
||||
|
||||
Montmorillonite(MgMg)
|
||||
Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
|
||||
Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.51 Mg+2 + 4 H4SiO4
|
||||
log_k 3.708
|
||||
delta_h -148.028 #kJ/mol #15bla/vie
|
||||
-analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6
|
||||
-analytic -2.3814282E3 -3.1776702E-1 1.4958186E5 8.4098328E2 -9.1364559E6
|
||||
|
||||
Montmorillonite(MgNa)
|
||||
Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4
|
||||
Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 Mg+2 + 0.34 Na+ + 4 H4SiO4
|
||||
log_k 3.411
|
||||
delta_h -135.953 #kJ/mol #15bla/vie
|
||||
-analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6
|
||||
-analytic -2.3679565E3 -3.1474933E-1 1.4842879E5 8.3647775E2 -9.1055977E6
|
||||
|
||||
MordeniteB # (Ca)
|
||||
Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4
|
||||
Ca0.515Al1.03Si4.97O12:3.1H2O + 4.12 H+ + 4.78 H2O = 1.03 Al+3 + 0.515 Ca+2 + 4.97 H4SiO4
|
||||
log_k -2.898
|
||||
delta_h -56.278 #kJ/mol #09bla
|
||||
-analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6
|
||||
-analytic -2.3577543E3 -2.9682032E-1 1.4847577E5 8.2993876E2 -9.6241393E6
|
||||
|
||||
MordeniteJ
|
||||
Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4
|
||||
log_k -4.160
|
||||
Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.76 H+ + 4.772 H2O = 0.94 Al+3 + 0.289 Ca+2 + 0.362 Na+ + 5.06 H4SiO4
|
||||
log_k -4.16
|
||||
delta_h -29.442 #kJ/mol #92joh/tas
|
||||
-analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6
|
||||
-analytic -2.3112502E3 -2.9430315E-1 1.4403365E5 8.1541676E2 -9.418252E6
|
||||
|
||||
Muscovite # (ordered)
|
||||
KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4
|
||||
KAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + K+ + 3 H4SiO4
|
||||
log_k 11.353
|
||||
delta_h -253.923 #kJ/mol #06bla/pia
|
||||
-analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6
|
||||
-analytic -2.5862792E3 -3.7607072E-1 1.5907562E5 9.2024545E2 -8.9668534E6
|
||||
|
||||
Natrolite
|
||||
Na2(Al2Si3)O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 H4SiO4
|
||||
log_k 19.326
|
||||
delta_h -215.463 #kJ/mol #83joh/flo
|
||||
-analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6
|
||||
-analytic -2.303612E3 -3.1993458E-1 1.4352482E5 8.1980235E2 -8.1431211E6
|
||||
|
||||
Nepheline
|
||||
Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4
|
||||
Na(AlSi)O4 + 4 H+ = Al+3 + Na+ + H4SiO4
|
||||
log_k 14.077
|
||||
delta_h -144.506 #kJ/mol #Internal calculation
|
||||
-analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6
|
||||
-analytic -9.7409139E2 -1.3955693E-1 6.2423687E4 3.467383E2 -3.3400695E6
|
||||
|
||||
Oligoclase # defined for elemental release
|
||||
Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4-
|
||||
|
||||
@ -2261,40 +2326,47 @@ Palygorskite # defined for elemental release
|
||||
Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4
|
||||
|
||||
Paragonite
|
||||
NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4
|
||||
NaAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + Na+ + 3 H4SiO4
|
||||
log_k 16.804
|
||||
delta_h -294.623 #kJ/mol #96rou/hov
|
||||
-analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6
|
||||
-analytic -2.6452559E3 -3.8247258E-1 1.64246E5 9.4070011E2 -9.1107641E6
|
||||
|
||||
Pargasite # Hornblende
|
||||
Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4
|
||||
Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22 H+ = 3 Al+3 + 2 Ca+2 + 4 Mg+2 + Na+ + 6 H4SiO4
|
||||
log_k 104.557
|
||||
delta_h -940.614 #kJ/mol #Internal calculation
|
||||
-analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7
|
||||
-analytic -5.7962939E3 -8.2700886E-1 3.7555969E5 2.0652064E3 -1.9772394E7
|
||||
|
||||
Phlogopite
|
||||
KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4
|
||||
KMg3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 H4SiO4
|
||||
log_k 41.098
|
||||
delta_h -353.123 #kJ/mol #92cir/nav
|
||||
-analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6
|
||||
-analytic -2.7194067E3 -3.8106546E-1 1.7318081E5 9.69566E2 -9.4102646E6
|
||||
|
||||
Prehnite
|
||||
Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 H4SiO4
|
||||
log_k 32.596
|
||||
delta_h -339.617 #kJ/mol #98cha/kru
|
||||
-analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6
|
||||
-analytic -2.6255465E3 -3.8041883E-1 1.6586587E5 9.3642007E2 -9.0549681E6
|
||||
|
||||
Pyrophyllite
|
||||
Al2Si4O10(OH)2 + 6 H+ + 4 H2O = 2 Al+3 + 4 H4SiO4
|
||||
log_k -0.418
|
||||
delta_h -128.924 #kJ/mol #95rob/hem
|
||||
-analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6
|
||||
-analytic -2.3595061E3 -3.237303E-1 1.4585394E5 8.3524091E2 -8.9193526E6
|
||||
|
||||
Pyrrhotite(Hx) # Pyrrhotite
|
||||
FeS + 1H+ = 1Fe+2 + 1HS-
|
||||
FeS + H+ = Fe+2 + HS-
|
||||
log_k -3.679
|
||||
delta_h -10.009 #kJ/mol #05wal/pel
|
||||
-analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6
|
||||
-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6
|
||||
|
||||
Pyrrhotite(Mc) # Pyrrhotite
|
||||
FeS + 1H+ = 1Fe+2 + 1HS-
|
||||
FeS + H+ = Fe+2 + HS-
|
||||
log_k -3.679
|
||||
delta_h -10.009 #kJ/mol #05wal/pel
|
||||
-analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6
|
||||
-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6
|
||||
|
||||
Rhyolite # a mixture of minerals, defined for elemental release...
|
||||
Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4
|
||||
|
||||
@ -2302,88 +2374,105 @@ Riebeckite
|
||||
Na2(Fe3Fe2)Si8O22(OH)2 + 14 H+ + 8 H2O = 3 Fe+2 + 2 Na+ + 8 H4SiO4 + 2 Fe+3
|
||||
log_k 9.199
|
||||
delta_h -197.377 #kJ/mol #98hol/pow
|
||||
-analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7
|
||||
-analytic -5.0079102E3 -6.7170777E-1 3.0608951E5 1.7785742E3 -1.8686839E7
|
||||
|
||||
Saponite(Ca)
|
||||
Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4
|
||||
Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + 3 Mg+2 + 3.66 H4SiO4
|
||||
log_k 29.355
|
||||
delta_h -262.766 #kJ/mol #15bla/vie
|
||||
-analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6
|
||||
-analytic -2.5667428E3 -3.4039957E-1 1.6475488E5 9.099285E2 -9.472597E6
|
||||
|
||||
Saponite(FeCa)
|
||||
Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4
|
||||
Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + Fe+2 + 2 Mg+2 + 3.66 H4SiO4
|
||||
log_k 26.569
|
||||
delta_h -250.636 #kJ/mol #15bla/vie
|
||||
-analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6
|
||||
-analytic -2.5356344E3 -3.373844E-1 1.6236385E5 8.9871835E2 -9.386812E6
|
||||
|
||||
Saponite(FeK)
|
||||
K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4
|
||||
K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 0.34 K+ + 2 Mg+2 + 3.66 H4SiO4
|
||||
log_k 25.398
|
||||
delta_h -232.093 #kJ/mol #15bla/vie
|
||||
-analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6
|
||||
-analytic -2.515955E3 -3.3384661E-1 1.6058454E5 8.9209651E2 -9.3470003E6
|
||||
|
||||
Saponite(FeMg)
|
||||
Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4
|
||||
Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2.17 Mg+2 + 3.66 H4SiO4
|
||||
log_k 26.022
|
||||
delta_h -251.806 #kJ/mol #15bla/vie
|
||||
-analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6
|
||||
-analytic -2.5507675E3 -3.3914471E-1 1.6323608E5 9.0384868E2 -9.4321235E6
|
||||
|
||||
Saponite(FeNa)
|
||||
Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4
|
||||
Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2 Mg+2 + 0.34 Na+ + 3.66 H4SiO4
|
||||
log_k 25.896
|
||||
delta_h -240.711 #kJ/mol #15bla/vie
|
||||
-analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6
|
||||
-analytic -2.5368817E3 -3.3606965E-1 1.6211086E5 8.9919435E2 -9.3999007E6
|
||||
|
||||
Saponite(K)
|
||||
K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4
|
||||
log_k 27.430
|
||||
K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 H4SiO4
|
||||
log_k 27.43
|
||||
delta_h -239.483 #kJ/mol #15bla/vie
|
||||
-analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6
|
||||
-analytic -2.544416E3 -3.3629993E-1 1.6263915E5 9.0231366E2 -9.4312976E6
|
||||
|
||||
Saponite(Mg)
|
||||
Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4
|
||||
log_k 28.810
|
||||
Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 3.17 Mg+2 + 3.66 H4SiO4
|
||||
log_k 28.81
|
||||
delta_h -263.946 #kJ/mol #15bla/vie
|
||||
-analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6
|
||||
-analytic -2.5818719E3 -3.4215988E-1 1.6562747E5 9.1505763E2 -9.5179085E6
|
||||
|
||||
Saponite(Na)
|
||||
Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4
|
||||
Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 3 Mg+2 + 0.33 Na+ + 3.67 H4SiO4
|
||||
log_k 27.971
|
||||
delta_h -248.219 #kJ/mol #15bla/vie
|
||||
-analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6
|
||||
-analytic -2.5647603E3 -3.3846001E-1 1.6414122E5 9.0921188E2 -9.482682E6
|
||||
|
||||
Saponite(SapCa)
|
||||
(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724 H+ + 2.276 H2O = 0.397 Al+3 + 0.038 Ca+2 + 0.034 Fe+3 + 0.021 K+ + 2.949 Mg+2 + 0.394 Na+ + 3.569 H4SiO4 + 0.021 Fe+2
|
||||
log_k 31.473
|
||||
delta_h -277.172 #kJ/mol #13gai/bla
|
||||
-analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6
|
||||
-analytic -2.5790231E3 -3.508959E-1 1.6429225E5 9.168404E2 -9.2969386E6
|
||||
|
||||
Scolecite
|
||||
CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O
|
||||
CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 H4SiO4 + H2O
|
||||
log_k 16.647
|
||||
delta_h -233.213 #kJ/mol #83joh/flo
|
||||
-analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6
|
||||
-analytic -2.3692738E3 -3.4026162E-1 1.4623007E5 8.4431312E2 -8.2035956E6
|
||||
|
||||
Smectite # (MX80)
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048 H+ + 2.952 H2O = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2
|
||||
log_k 5.278
|
||||
delta_h -175.308 #kJ/mol #12gai/bla
|
||||
-analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6
|
||||
-analytic -2.4267042E3 -3.3712249E-1 1.5038583E5 8.6021197E2 -8.9284687E6
|
||||
|
||||
Smectite(MX80:3.989H2O)
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 1.037 H2O
|
||||
log_k 1.774
|
||||
delta_h -148.524 #kJ/mol #12gai/bla
|
||||
-analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6
|
||||
-analytic -2.3838609E3 -3.2232449E-1 1.4844358E5 8.4261556E2 -8.9910004E6
|
||||
|
||||
Smectite(MX80:5.189H2O)
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O
|
||||
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 2.237 H2O
|
||||
log_k 1.435
|
||||
delta_h -140.430 #kJ/mol #12gai/bla
|
||||
-analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6
|
||||
delta_h -140.43 #kJ/mol #12gai/bla
|
||||
-analytic -2.3706061E3 -3.2008903E-1 1.4737914E5 8.3812012E2 -8.9524821E6
|
||||
|
||||
Spodumene # from core10.dat
|
||||
LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4
|
||||
log_k 6.9972
|
||||
-delta_H -89.1817
|
||||
-analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
|
||||
delta_h -89.1817
|
||||
-analytic -9.8111 2.1191e-3 9.692e3 -3.0484 -7.8822e5
|
||||
-Vm 58.37
|
||||
|
||||
Staurolite
|
||||
Fe2Al9Si4O23(OH) + 31 H+ = 9 Al+3 + 2 Fe+2 + 4 H4SiO4 + 8 H2O
|
||||
log_k 216.340
|
||||
log_k 216.34
|
||||
delta_h -1956.484 #kJ/mol #87woo/gar
|
||||
-analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7
|
||||
-analytic -6.5297334E3 -1.0061427 4.5225123E5 2.3281295E3 -2.0588442E7
|
||||
|
||||
Stilbite
|
||||
NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4
|
||||
NaCa2(Al5Si13)O36:16H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + Na+ + 13 H4SiO4
|
||||
log_k 23.044
|
||||
delta_h -403.823 #kJ/mol #01fri/neu
|
||||
-analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7
|
||||
-analytic -7.4700792E3 -1.0099722 4.6170528E5 2.6510812E3 -2.7934606E7
|
||||
|
||||
Thomsonite # defined for elemental release
|
||||
Na0.5CaAl2.5Si2.5O10:3H2O + 10 H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O
|
||||
|
||||
@ -2394,22 +2483,24 @@ Tremolite
|
||||
(Ca2Mg5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
|
||||
log_k 67.281
|
||||
delta_h -502.247 #kJ/mol #95rob/hem
|
||||
-analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7
|
||||
-analytic -5.0977019E3 -6.8545317E-1 3.2680746E5 1.8129659E3 -1.8919407E7
|
||||
|
||||
# Uraninite
|
||||
# UO2 + 4 H+ = U+4 + 2 H2O
|
||||
# log_k -3.490
|
||||
# delta_h -18.630 kcal
|
||||
|
||||
Wollastonite
|
||||
CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4
|
||||
CaSiO3 + 2 H+ + H2O = Ca+2 + H4SiO4
|
||||
log_k 14.047
|
||||
delta_h -85.986 #kJ/mol #78hel/del,92ajoh
|
||||
-analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6
|
||||
-analytic -6.3184784E2 -8.6944016E-2 4.1722732E4 2.2563038E2 -2.3494013E6
|
||||
|
||||
Zoisite
|
||||
Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O
|
||||
Ca2Al3Si3O12(OH) + 13 H+ = 3 Al+3 + 2 Ca+2 + 3 H4SiO4 + H2O
|
||||
log_k 43.848
|
||||
delta_h -485.113 #kJ/mol #01sme/fra
|
||||
-analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7
|
||||
|
||||
-analytic -3.1722373E3 -4.6912132E-1 2.0150433E5 1.1315082E3 -1.0643978E7
|
||||
|
||||
RATE_PARAMETERS_PK
|
||||
# Acid Neutral Base
|
||||
@ -2673,10 +2764,10 @@ Montmorillonite
|
||||
-end
|
||||
END
|
||||
|
||||
# Example input files for KINETICS calculations
|
||||
#
|
||||
# compare Albite kinetics using rates from the compilations
|
||||
# =========================================================
|
||||
# # Example input files for KINETICS calculations
|
||||
# #
|
||||
# # compare Albite kinetics using rates from the compilations
|
||||
# # =========================================================
|
||||
|
||||
# KINETICS 1
|
||||
# Albite_PK
|
||||
@ -2743,8 +2834,8 @@ END
|
||||
# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
|
||||
# END
|
||||
|
||||
# compare rates for calcite dissolution
|
||||
# =====================================
|
||||
# # compare rates for calcite dissolution
|
||||
# # =====================================
|
||||
|
||||
# USER_GRAPH 1; -active false
|
||||
|
||||
@ -2786,8 +2877,8 @@ END
|
||||
# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
|
||||
# END
|
||||
|
||||
# compare rates for quartz dissolution
|
||||
# =====================================
|
||||
# # compare rates for quartz dissolution
|
||||
# # =====================================
|
||||
|
||||
# USER_GRAPH 2; -active false
|
||||
# SOLUTION 1
|
||||
@ -2854,8 +2945,8 @@ END
|
||||
# -headings H Rimstidt.et.al._NaCl
|
||||
# END
|
||||
|
||||
# Example input file for calculating montmorillonite dissolution
|
||||
# ==============================================================
|
||||
# # Example input file for calculating montmorillonite dissolution
|
||||
# # ==============================================================
|
||||
|
||||
# USER_GRAPH 3; -active false
|
||||
|
||||
@ -2961,7 +3052,7 @@ END
|
||||
# -cvode true
|
||||
# INCREMENTAL_REACTIONS true
|
||||
# USER_GRAPH 4
|
||||
# -headings time Na K Mg Ca
|
||||
# -headings time Na K Mg Ca mm_diss
|
||||
# -axis_titles "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)"
|
||||
# -axis_scale x_axis auto auto auto auto log
|
||||
# -axis_scale y_axis auto auto auto auto log
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user