PHASES
This keyword data block is used to define a name, chemical reaction, log K, and temperature dependence of log K for each gas component and mineral that is used for speciation, batch-reaction, transport, or inverse-modeling calculations. Normally, this data block is included in the database file and only additions and modifications are included in the input file.
Annotation (Details)
Keyword | Explanation |
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Phase Name | Alphanumeric name of phase, no spaces are allowed. |
Reaction | Dissolution reaction for the phase to aqueous species. Any aqueous species, including e-, may be used in the dissolution reaction. The chemical formula for the defined phase must be the first chemical formula on the left-hand side of the equation. The dissolution reaction must precede any identifiers related to the phase. The stoichiometric coefficient for the phase in the chemical reaction must be 1.0. |
log K | log K at 25 C for the reaction. Log K must be 0.0 for primary master species. |
ΔH | Enthalpy of reaction at 25 C for the reaction. |
Units | Units for ΔH. |
A1 - A5 | Parameters used in the analytical expression that defines log K as a function of temperature, e.g. log10K = A1 + A2*T + A3/T + A4*log10T + A5/T2, where T is in Kelvin. |
Phases
Phase name | Reaction | log K | ΔH | Units | A1 | A2 | A3 | A4 | A5 | Database | Reference | Note |
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Aragonite | CaCO3 = CO3-2 + Ca+2 | -8.336 | -2.589 | kcal | -171.9773 | -0.077993 | 2903.293 | 71.595 | 0.0 | Phreeqc_default | Phreeqc | |
Dolomite | CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 | -17.09 | -9.436 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Siderite | FeCO3 = Fe+2 + CO3-2 | -10.89 | -2.48 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Rhodochrosite | MnCO3 = Mn+2 + CO3-2 | -11.13 | -1.43 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Strontianite | SrCO3 = Sr+2 + CO3-2 | -9.271 | -0.4 | kcal | 155.0305 | 0.0 | -7239.594 | -56.58638 | 0.0 | Phreeqc_default | Phreeqc | |
Witherite | BaCO3 = Ba+2 + CO3-2 | -8.562 | 0.703 | kcal | 607.642 | 0.121098 | -20011.25 | -236.4948 | 0.0 | Phreeqc_default | Phreeqc | |
Gypsum | CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O | -4.58 | -0.109 | kcal | 93.7 | 0.00599 | -4000.0 | -35.019 | 0.0 | Phreeqc_default | Phreeqc | # Appelo, submitted # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) |
Anhydrite | CaSO4 = Ca+2 + SO4-2 | -4.36 | -1.71 | kcal | 84.9 | 0.0 | -3135.12 | -31.79 | 0.0 | Phreeqc_default | Phreeqc | # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. # 136.14 / 2.95 |
Celestite | SrSO4 = Sr+2 + SO4-2 | -6.63 | -4.037 | kJ/mol | -7.14 | 0.00611 | 75.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | # Howell et al., 1992, JCED 37, 464. |
Barite | BaSO4 = Ba+2 + SO4-2 | -9.97 | 6.35 | kcal | -282.43 | -0.08972 | 5822.0 | 113.08 | 0.0 | Phreeqc_default | Phreeqc | # Blount 1977; Templeton, 1960 |
Hydroxyapatite | Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 | -3.421 | -36.155 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Fluorite | CaF2 = Ca+2 + 2 F- | -10.6 | 4.69 | kcal | 66.348 | 0.0 | -4298.2 | -25.271 | 0.0 | Phreeqc_default | Phreeqc | |
Quartz | SiO2 + 2 H2O = H4SiO4 | -3.98 | 5.99 | kcal | 0.41 | 0.0 | -1309.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Al(OH)3(a) | Al(OH)3 + 3 H+ = Al+3 + 3 H2O | 10.8 | -26.5 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Kaolinite | Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 | 7.435 | -35.3 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Albite | NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 | -18.002 | 25.896 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Anorthite | CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 | -19.714 | 11.58 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
K-feldspar | KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 | -20.573 | 30.82 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
K-mica | KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 | 12.703 | -59.376 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Chlorite(14A) | Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O | 68.38 | -151.494 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Ca-Montmorillonite | Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ | -45.027 | 58.373 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Talc | Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 | 21.399 | -46.352 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Illite | K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ | -40.267 | 54.684 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Chrysotile | Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 | 32.2 | -46.8 | kcal | 13.248 | 0.0 | 10217.1 | -6.1894 | 0.0 | Phreeqc_default | Phreeqc | # 277.11/2.60 |
Sepiolite(d) | Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 | 18.66 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Hematite | Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O | -4.008 | -30.845 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Goethite | FeOOH + 3 H+ = Fe+3 + 2 H2O | -1.0 | -14.48 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Fe(OH)3(a) | Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O | 4.891 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Pyrite | FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- | -18.479 | 11.3 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Mackinawite | FeS + H+ = Fe+2 + HS- | -4.648 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Sulfur | S + 2H+ + 2e- = H2S | 4.882 | -9.5 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Vivianite | Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O | -36.0 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Pyrolusite | MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O | 41.38 | -65.11 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | # H2O added for surface calc's |
Hausmannite | Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O | 61.03 | -100.64 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Manganite | MnOOH + 3 H+ + e- = Mn+2 + 2 H2O | 25.34 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Pyrochroite | Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O | 15.2 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Halite | NaCl = Cl- + Na+ | 1.57 | 1.37 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. |
Sylvite | KCl = K+ + Cl- | 0.9 | 8.5 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | # -analytic 3.984 0.0 -919.55 |
CO2(g) | CO2 = CO2 | -1.468 | -4.776 | kJ/mol | 10.5624 | -0.023547 | -3972.8 | 0.0 | 587460.0 | Phreeqc_default | Phreeqc | # critical T, K # critical P, atm # acentric factor |
Calcite | CaCO3 = CO3-2 + Ca+2 | -8.48 | -2.297 | kcal | -171.9065 | -0.077993 | 2839.319 | 71.595 | 0.0 | Phreeqc_default | Phreeqc | # MW (100.09 g/mol) / rho (2.71 g/cm3) |
SiO2(a) | SiO2 + 2 H2O = H4SiO4 | -2.71 | 3.34 | kcal | -0.26 | 0.0 | -731.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Chalcedony | SiO2 + 2 H2O = H4SiO4 | -3.55 | 4.72 | kcal | -0.09 | 0.0 | -1032.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Gibbsite | Al(OH)3 + 3 H+ = Al+3 + 3 H2O | 8.11 | -22.8 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Sepiolite | Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 | 15.76 | -10.7 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
FeS(ppt) | FeS + H+ = Fe+2 + HS- | -3.915 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
H2O(g) | H2O = H2O | 1.506 | -44.03 | kJ/mol | -16.5066 | -0.0020013 | 2710.7 | 3.7646 | 0.0 | Phreeqc_default | Phreeqc | |
O2(g) | O2 = O2 | -2.8983 | 0.0 | kJ/mol | -7.5001 | 0.0078981 | 0.0 | 0.0 | 200270.0 | Phreeqc_default | Phreeqc | |
H2(g) | H2 = H2 | -3.105 | -4.184 | kJ | -9.3114 | 0.0046473 | -49.335 | 1.4341 | 128150.0 | Phreeqc_default | Phreeqc | |
N2(g) | N2 = N2 | -3.1864 | 0.0 | kJ/mol | -58.453 | 0.001818 | 3199.0 | 17.909 | -27460.0 | Phreeqc_default | Phreeqc | |
H2S(g) | H2S = H+ + HS- | -7.9759 | 0.0 | kJ/mol | -97.354 | -0.031576 | 1828.5 | 37.44 | 28.56 | Phreeqc_default | Phreeqc | |
CH4(g) | CH4 = CH4 | -2.8 | 0.0 | kJ/mol | 10.44 | -0.00765 | -6669.0 | 0.0 | 1014000.0 | Phreeqc_default | Phreeqc | # CH4 solubilities 25 - 100C |
NH3(g) | NH3 = NH3 | 1.7966 | 0.0 | kJ/mol | -18.758 | 0.0003367 | 2511.3 | 4.8619 | 39.192 | Phreeqc_default | Phreeqc | |
Oxg(g) | Oxg = Oxg | 0.0 | 0.0 | kJ/mol | -7.5001 | 0.0078981 | 0.0 | 0.0 | 200270.0 | Phreeqc_default | Phreeqc | |
Hdg(g) | Hdg = Hdg | 0.0 | 0.0 | kJ/mol | -9.3114 | 0.0046473 | -49.335 | 1.4341 | 128150.0 | Phreeqc_default | Phreeqc | |
Ntg(g) | Ntg = Ntg | 0.0 | 0.0 | kJ/mol | -58.453 | 0.001818 | 3199.0 | 17.909 | -27460.0 | Phreeqc_default | Phreeqc | |
Mtg(g) | Mtg = Mtg | -2.8 | 0.0 | kJ/mol | 10.44 | -0.00765 | -6669.0 | 0.0 | 1014000.0 | Phreeqc_default | Phreeqc | # CH4 solubilities 25 - 100C |
H2Sg(g) | H2Sg = H+ + HSg- | 0.0 | 0.0 | kJ/mol | -97.354 | -0.031576 | 1828.5 | 37.44 | 28.56 | Phreeqc_default | Phreeqc | |
Melanterite | FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 | -2.209 | 4.91 | kcal | 1.447 | -0.004153 | 0.0 | 0.0 | -214949.0 | Phreeqc_default | Phreeqc | |
Alunite | KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O | -1.4 | -50.25 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Jarosite-K | KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 | -9.21 | -31.28 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Zn(OH)2(e) | Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O | 11.5 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Smithsonite | ZnCO3 = Zn+2 + CO3-2 | -10.0 | -4.36 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Sphalerite | ZnS + H+ = Zn+2 + HS- | -11.618 | 8.25 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Willemite | Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 | 15.33 | -33.37 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Cd(OH)2 | Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O | 13.65 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Otavite | CdCO3 = Cd+2 + CO3-2 | -12.1 | -0.019 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
CdSiO3 | CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 | 9.06 | -16.63 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
CdSO4 | CdSO4 = Cd+2 + SO4-2 | -0.1 | -14.74 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Cerussite | PbCO3 = Pb+2 + CO3-2 | -13.13 | 4.86 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Anglesite | PbSO4 = Pb+2 + SO4-2 | -7.79 | 2.15 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Pb(OH)2 | Pb(OH)2 + 2H+ = Pb+2 + 2H2O | 8.15 | -13.99 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Phreeqc_default | Phreeqc | |
Metacinnabar | HgS + H+ = Hg+2 + HS- | -36.8 | 51.11 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | DR13 | # [DR13] |
Cinnabar | HgS + H+ = Hg+2 + HS- | -37.6 | 49.65 | kcal | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | DR13 | # [DR13] |
HgO(s) | HgO + 2H+ = Hg+2 + H2O | 2.37 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | PO05 | # [PO05] |
HgCO3:2HgO(s) | HgCO3:2HgO + 4H+ = 3Hg+2 + 2H2O + CO3-2 | -11.491 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | PO05 | # [PO05] |
Hg3(PO4)2(s) | Hg3(PO4)2 = 3Hg+2 + 2 PO4-3 | -49.27 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | PO05 | # [PO05] |
(HgOH)3PO4(s) | (HgOH)3PO4 + 3H+ = 3Hg+2 + PO4-3 + 3H2O | -21.738 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | PO05 | # [PO05] |
HgHPO4(s) | HgHPO4 = Hg+2 + PO4-3 + H+ | -25.438 | 0.0 | kJ/mol | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Aquamer_default | PO05 | # [PO05] |
References
RefID | Reference |
---|---|
Phreeqc | https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/index.html |
DR13 | Drott, A., Björn, E., Bouchet, S. and Skyllberg, U. (2013) Refining Thermodynamic Constants for Mercury(II)-Sulfides in Equilibrium with Metacinnabar at Sub-Micromolar Aqueous Sulfide Concentrations. Environ. Sci. Technol. 47, 4197-4203. |
PO05 | Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S. and Wanner, H. (2005) Chemical speciation of environmentally significant heavy metals with inorganic ligands - Part 1: The Hg2+-Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems - (IUPAC technical report). Pure Appl. Chem. 77, 739-800. |