// // ECN PATCH (SUPPLEMENT) TO MINTEQA2 4.0 THERMODYNAMIC DATABASE // // This patch contains corrections and additions to species and mineral definitions in the minteqV4 database. // If this file is included after the original minteqv4.txt database, the reactions defined here will overwrite // those for the same species in the minteqv4.txt file // // Please note that although this file has been created with great care, it still may contain errors! // // Joris Dijkstra, Hans Meeussen // // // MINTEQA2 4.0 does not seem to have Sn+2 as a component, only as a species, just for sure: @species(Sn+2, 2) // // Alternative speciation for V (used by Dzombak and Morel, 1990, Smith & Martell, 1976) in terms of hypothetic component 'Va' (vanadate): // @species(VaO4-3, -3) @species(HVaO4-2, -2) @reaction(HVaO4-2, 1.9952623149688828E14, 1.0, VaO4-3, 1.0, H+) @species(H2VaO4-, -1) @reaction(H2VaO4-, 6.309573444801943E22, 1.0, VaO4-3, 2.0, H+) @species(H3VaO4, 0) @reaction(H3VaO4, 6.309573444801942E26, 1.0, VaO4-3, 3.0, H+) // // organic complexes from Martell and Smith; these are used by van Zomeren et al., EST, 2004: // Includes also acetylacetone (AcAc). // Note that MINTEqA2 4.0 has revised thermo data with respect to organic ligands. Before use of the constants below, check this carefully! // @species(Acac-, -1) @species(Lactate-, -1) @species(Maleate-2, -2) @species(Oxalate-2, -2) @species(CuLactate+, 1) @reaction(CuLactate+, 1047.1285480508996, 1.0, Cu+2, 1.0, Lactate-) @species(CuLactate2, 0) @reaction(CuLactate2, 69183.09709189362, 1.0, Cu+2, 2.0, Lactate-) @species(HLactate, 0) @reaction(HLactate, 7277.798045368242, 1.0, H+, 1.0, Lactate-) @species(CaLactate+, 1) @reaction(CaLactate+, 26.302679918953814, 1.0, Ca+2, 1.0, Lactate-) @species(CuFormate+, 1) @reaction(CuFormate+, 95.49925860214358, 1.0, Cu+2, 1.0, Formate-) @species(CuMaleate, 0) @reaction(CuMaleate, 7943.282347242814, 1.0, Cu+2, 1.0, Maleate-2) @species(HMaleate-, -1) @reaction(HMaleate-, 1659586.9074375597, 1.0, H+, 1.0, Maleate-2) @species(H2Maleate, 0) @reaction(H2Maleate, 1659586.9074375597, 2.0, H+, 1.0, Maleate-2) @species(CaMaleate, 0) @reaction(CaMaleate, 269.1534803926917, 1.0, Ca+2, 1.0, Maleate-2) @species(CuOxalate, 0) @reaction(CuOxalate, 1548816.6189124826, 1.0, Cu+2, 1.0, Oxalate-2) @species(CuOxalate2-2, -2) @reaction(CuOxalate2-2, 1.698243652461746E10, 1.0, Cu+2, 2.0, Oxalate-2) @species(HOxalate-, -1) @reaction(HOxalate-, 19275.249131909368, 1.0, H+, 1.0, Oxalate-2) @species(H2Oxalate, 0) @reaction(H2Oxalate, 342767.78654645046, 2.0, H+, 1.0, Oxalate-2) @species(CaOxalate, 0) @reaction(CaOxalate, 1000.0, 1.0, Ca+2, 1.0, Oxalate-2) @species(HAcac, 0) @reaction(HAcac, 8.91250938133744E8, 1.0, H+, 1.0, Acac-) @species(CuAcac+, 1) @reaction(CuAcac+, 1.8407720014689583E8, 1.0, Cu+2, 1.0, Acac-) @species(CuAcac2, 0) @reaction(CuAcac2, 1.1350108156723142E15, 1.0, Cu+2, 2.0, Acac-) @species(CdAcac+, 1) @reaction(CdAcac+, 6918.309709189362, 1.0, Cd+2, 1.0, Acac-) @species(CdAcac2, 0) @reaction(CdAcac2, 4570881.8961487515, 1.0, Cd+2, 2.0, Acac-) @species(ZnAcac+, 1) @reaction(ZnAcac+, 105925.37251772897, 1.0, Zn+2, 1.0, Acac-) @species(ZnAcac2, 0) @reaction(ZnAcac2, 8.222426499470695E8, 1.0, Zn+2, 2.0, Acac-) @species(MgAcac+, 1) @reaction(MgAcac+, 4466.835921509631, 1.0, Mg+2, 1.0, Acac-) @species(MgAcac2, 0) @reaction(MgAcac2, 1883649.089489802, 1.0, Mg+2, 2.0, Acac-) @species(FeAcac+, 1) @reaction(FeAcac+, 117489.75549395304, 1.0, Fe+2, 1.0, Acac-) @species(FeAcac2, 0) @reaction(FeAcac2, 4.677351412871981E8, 1.0, Fe+2, 2.0, Acac-) @species(AlAcac+2, 2) @reaction(AlAcac+2, 3.9810717055349696E8, 1.0, Al+3, 1.0, Acac-) @species(AlAcac2+, 1) @reaction(AlAcac2+, 3.1622776601683792E16, 1.0, Al+3, 2.0, Acac-) @species(AlAcac3, 0) @reaction(AlAcac3, 1.995262314968883E22, 1.0, Al+3, 3.0, Acac-) @species(FeAcac+2, 2) @reaction(FeAcac+2, 6.309573444801943E9, 1.0, Fe+3, 1.0, Acac-) @species(FeAcac2+, 1) @reaction(FeAcac2+, 6.3095734448019425E18, 1.0, Fe+3, 2.0, Acac-) @species(FeAcac3, 0) @reaction(FeAcac3, 1.584893192461111E26, 1.0, Fe+3, 3.0, Acac-) // // From Essington, Soil Sci Soc Am J, 1992, see also Dijkstra et al., Waste Man. 2002: @species(CaMoO4, 0) @reaction(CaMoO4, 371.5352290971724, 1.0, Ca+2, 1.0, MoO4-2) @species(MgMoO4, 0) @reaction(MgMoO4, 1071.519305237606, 1.0, Mg+2, 1.0, MoO4-2) // // NIST 3.0: @species(Pb6[OH]8+4, 4) @reaction(Pb6[OH]8+4, 2.511886431509572E-44, 6.0, Pb+2, 8.0, H2O, -8.0, H+) // // Added from Dzombak and Morel (1990), Smith & Martell, 1976: @species(HSbO3, 0) @reaction(HSbO3, 524.8074602, 1.0, SbO3-, 1.0, H+) // //Perkins and Palmer, App Geochem 15, 2000; @species(CaCrO4[aq], 0) @reaction(CaCrO4[aq], 588.843655355589, 1.0, CrO4-2, 1.0, Ca+2) // // //================================================================ //MINERALS //================================================================ // // ORCHESTRA k values for mineral reactions are formation constants or 1/ksol ! // For many of the Mo minerals below, MINTEQA2 4.0 has evaluated constants available; alternative/duplicates/corrections listed below. // As names are different, they will not overwrite. // // Added from Ziegler, F. and C.Annette Johnson; Cement and Concrete research 31 (9) 2001, pp 1327-1332: @mineral(CaZincate) @reaction(CaZincate, 1.2589254117941713E-44, -6.0, H+, 1.0, Ca+2, 2.0, Zn+2, 6.0, H2O) // // From Rai & Zachara, 1984, turned off where minteq source is more recent and much different log K value // Please also refer to Essington (1992); //@mineral(H2MoO4-white) //@reaction(H2MoO4-white, 2.1892733982284707E13, 2.0, H+, 1.0, MoO4-2) @mineral(CaMoO4[c]) //similar to current minteq value @reaction(CaMoO4[c], 8.709635899560815E7, 1.0, Ca+2, 1.0, MoO4-2) @mineral(MnMoO4) @reaction(MnMoO4, 35809.64371026363, 1.0, MoO4-2, 1.0, Mn+2) //@mineral(Na2MoO4[2]) //@reaction(Na2MoO4[2], 0.128884294916022, 1.0, MoO4-2, 2.0, Na+) @mineral(SrMoO4) @reaction(SrMoO4, 1.830206106311053E10, 1.0, Sr+2, 1.0, MoO4-2) //@mineral(MgMoO4[c]) Replaced in MINTEQA2 //@reaction(MgMoO4[c], 4.168693834703354, 1.0, Mg+2, 1.0, MoO4-2) @mineral(PbMoO4[c]) //similar to current minteq value @reaction(PbMoO4[c], 6.309573444801943E15, 1.0, Pb+2, 1.0, MoO4-2) //@mineral(ZnMoO4[c]) //@reaction(ZnMoO4[c], 25118.864315095823, 1.0, Zn+2, 1.0, MoO4-2) @mineral(Fe2[MoO4]3[1]) @reaction(Fe2[MoO4]3[1], 6.606934480075964E38, 2.0, Fe+3, 3.0, MoO4-2) // // Added from Krupka, FASTCHEM package, 1988: @mineral(Fe2[MoO4]3[2]) @reaction(Fe2[MoO4]3[2], 7.93414256777131E38, 2.0, Fe+3, 3.0, MoO4-2) @mineral(Illite[1]) @reaction(Illite[1], 6.053408747539136E-13, -2.0, H2O, -8.0, H+, 0.6, K+, 0.25, Mg+2, 2.3, Al+3, 3.5, H4SiO4) @mineral(Plgummite[2]) @reaction(Plgummite[2], 6.124914068474872E32, -5.0, H+, 1.0, Pb+2, 3.0, Al+3, 2.0, PO4-3, 6.0, H2O) @mineral(Hydcerrusite[2]) @reaction(Hydcerrusite[2], 7.2761224633552189E18, -2.0, H+, 3.0, Pb+2, 2.0, CO3-2, 2.0, H2O) // //Added from Perkins and Palmer, GCA 63:1969-1980, 1999 @mineral(Ettringite) @reaction(Ettringite, 7.943282347242789E44, 6.0, Ca+2, 2.0, Al[OH]4-, 3.0, SO4-2, 4.0, OH-, 26.0, H2O) // //Added from Perkins and Palmer, App Geochem 15:1203-1218, 2000 @mineral(Cr-Ettringite) @reaction(Cr-Ettringite, 2.5118864315095718E41, 6.0, Ca+2, 2.0, Al[OH]4-, 3.0, CrO4-2, 4.0, OH-, 26.0, H2O) // // Added from Lindsay, 1979, The Chemistry of Soils: @mineral(Pb[H2PO4]2[c]) @reaction(Pb[H2PO4]2[c], 7.079457843841373E9, 1.0, Pb+2, 2.0, H2PO4-) @mineral(CuMoO4[c]) @reaction(CuMoO4[c], 3019951.720402019, 1.0, Cu+2, 1.0, MoO4-2) @mineral(Cu4[OH]6SO4:1.3H2O[c]) @reaction(Cu4[OH]6SO4:1.3H2O[c], 5.3703179637025325E-18, -6.0, H+, 4.0, Cu+2, 1.0, SO4-2, 7.3, H2O) @mineral(Franklinite) @reaction(Franklinite, 1.4125375446227556E-10, -8.0, H+, 1.0, Zn+2, 2.0, Fe+3, 4.0, H2O) @mineral(PbSO4.PbO[c]) @reaction(PbSO4.PbO[c], 1.5488166189124812, -2.0, H+, 2.0, Pb+2, 1.0, SO4-2, 1.0, H2O) @mineral(PbSO4.2PbO[c]) @reaction(PbSO4.2PbO[c], 9.772372209558112E-12, -4.0, H+, 3.0, Pb+2, 1.0, SO4-2, 2.0, H2O) @mineral(PbSO4.3PbO[c]) @reaction(PbSO4.3PbO[c], 5.011872336272715E-23, -6.0, H+, 4.0, Pb+2, 1.0, SO4-2, 3.0, H2O) @mineral(MCP) @reaction(MCP, 14.12537544622754, 1.0, Ca+2, 2.0, H2PO4-, 1.0, H2O) @mineral(Newberryite) @reaction(Newberryite, 0.04168693834703355, -1.0, H+, 1.0, Mg+2, 1.0, H2PO4-, 3.0, H2O) @mineral(MgKPO4:6H2O[c]) @reaction(MgKPO4:6H2O[c], 1.1748975549395303E-9, -2.0, H+, 1.0, Mg+2, 1.0, K+, 1.0, H2PO4-, 6.0, H2O) @mineral(Struvite) @reaction(Struvite, 3.981071705534969E-7, -2.0, H+, 1.0, Mg+2, 1.0, NH4+, 1.0, H2PO4-, 6.0, H2O) @mineral(Mg3[PO4]2) @reaction(Mg3[PO4]2, 3.090295432513579E-25, -4.0, H+, 3.0, Mg+2, 2.0, H2PO4-) @mineral(Bobierite) @reaction(Bobierite, 7.943282347242822E-15, -4.0, H+, 3.0, Mg+2, 2.0, H2PO4-, 8.0, H2O) @mineral(Mg3[PO4]2:22H2O[c]) @reaction(Mg3[PO4]2:22H2O[c], 9.772372209558072E-17, -4.0, H+, 3.0, Mg+2, 2.0, H2PO4-, 22.0, H2O) @mineral(Hxyapatite[3]) @reaction(Hxyapatite[3], 3.4673685045253097E-15, -7.0, H+, 5.0, Ca+2, 3.0, H2PO4-, 1.0, H2O) @mineral(OCP) @reaction(OCP, 1.7378008287493763E-12, -5.0, H+, 4.0, Ca+2, 3.0, H2PO4-, 2.5, H2O) @mineral(alpha-TCP) @reaction(alpha-TCP, 2.4547089156850338E-14, -4.0, H+, 3.0, Ca+2, 2.0, H2PO4-) @mineral(beta-TCP) @reaction(beta-TCP, 6.606934480075964E-11, -4.0, H+, 3.0, Ca+2, 2.0, H2PO4-) @mineral(Pb4O[PO4]2[2]) @reaction(Pb4O[PO4]2[2], 0.005754399373371567, -6.0, H+, 4.0, Pb+2, 2.0, H2PO4-, 1.0, H2O) @mineral(Monetite[2]) @reaction(Monetite[2], 0.5011872336272722, -1.0, H+, 1.0, Ca+2, 1.0, H2PO4-) @mineral(Brushite[2]) @reaction(Brushite[2], 0.2344228815319922, -1.0, H+, 1.0, Ca+2, 1.0, H2PO4-, 2.0, H2O) @mineral(Pb3[PO4]2[2]) @reaction(Pb3[PO4]2[2], 181970.08586099825, -4.0, H+, 3.0, Pb+2, 2.0, H2PO4-) @mineral(Gibbsite_lindsay) @reaction(Gibbsite_lindsay, 9.120108394E-9, -3.0, H+, 1.0, Al+3, 3.0, H2O) @mineral(Ferrihydrite_lindsay) @reaction(Ferrihydrite_lindsay, 2.884e-4, -3.0, H+, 3.0, H2O, 1.0 Fe+3) // // Added from Schindler, 1969; See Meima and Comans, App Geochem 1999 @mineral(hydrozincite) @reaction(hydrozincite, 7.227698036021702E14, 1.0, Zn+2, 1.2, OH-, 0.4, CO3-2) // // Added from PHREEQC.dat: @mineral(Illite[2]) @reaction(Illite[2], 1.849268618978091E40, -11.2, H2O, 0.6, K+, 0.25, Mg+2, 2.3, Al[OH]4-, 3.5, H4SiO4, 1.2, H+) @mineral(Hxyapatite[4]) @reaction(Hxyapatite[4], 2636.3313858253787, -4.0, H+, 5.0, Ca+2, 3.0, HPO4-2, 1.0, H2O) // // Added from Viellard (1984): in Crannel, Eighmy et al, Waste Man.20 (2000),135-148 @mineral(Chloroapatite) @reaction(Chloroapatite, 7.762471166286927E46, 5.0, Ca+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Low-Whitlockite) @reaction(Low-Whitlockite, 4.897788193684436E32, 3.0, Ca+2, 2.0, PO4-3) @mineral(Hilgenstockite) @reaction(Hilgenstockite, 2.29086765276777024E17, -2.0, H+, 4.0, Ca+2, 2.0, PO4-3, 1.0, H2O) @mineral(Pb4O[PO4]2[1]) @reaction(Pb4O[PO4]2[1], 7.244359600749891E36, -2.0, H+, 4.0, Pb+2, 2.0, PO4-3, 1.0, H2O) @mineral(AlPO4) @reaction(AlPO4, 1.0E17, 1.0, Al+3, 1.0, PO4-3) @mineral(Brushite[1]) @reaction(Brushite[1], 8.5113803820237588E18, 1.0, Ca+2, 1.0, PO4-3, 2.0, H2O, 1.0, H+) @mineral(Zn3[PO4]2) @reaction(Zn3[PO4]2, 1.2882495516931322E27, 3.0, Zn+2, 2.0, PO4-3) // // Added from Nriagu (1976): in Crannel, Eighmy et al, Waste Man.20 (2000),135-148: @mineral(Hxyapatite[2]) @reaction(Hxyapatite[2], 1.4125375446227497E38, -1.0, H+, 5.0, Ca+2, 3.0, PO4-3, 1.0, H2O) @mineral(Cd5[PO4]3OH) @reaction(Cd5[PO4]3OH, 3.090295432513605E42, -1.0, H+, 5.0, Cd+2, 3.0, PO4-3, 1.0, H2O) @mineral(Cd5[PO4]3Cl) @reaction(Cd5[PO4]3Cl, 4.5708818961487146E49, 5.0, Cd+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Zn5[PO4]3OH) @reaction(Zn5[PO4]3OH, 1.2589254117941714E49, -1.0, H+, 5.0, Zn+2, 3.0, PO4-3, 1.0, H2O) @mineral(Zn5[PO4]3Cl) @reaction(Zn5[PO4]3Cl, 3.388441561392034E37, 5.0, Zn+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Cu5[PO4]3OH) @reaction(Cu5[PO4]3OH, 4.1686938347033294E51, -1.0, H+, 5.0, Cu+2, 3.0, PO4-3, 1.0, H2O) @mineral(Cu5[PO4]3Cl) @reaction(Cu5[PO4]3Cl, 9.120108393559116E53, 5.0, Cu+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Cornethite) @reaction(Cornethite, 870963.5899560815, -3.0, H+, 3.0, Cu+2, 1.0, PO4-3, 3.0, H2O) @mineral(Libethenite) @reaction(Libethenite, 1.0E14, -1.0, H+, 2.0, Cu+2, 1.0, PO4-3, 1.0, H2O) @mineral(pseudomalachite) @reaction(pseudomalachite, 6.760829753919791E19, -4.0, H+, 5.0, Cu+2, 2.0, PO4-3, 4.0, H2O) @mineral(Corkite) @reaction(Corkite, 4.570881896148752E28, -6.0, H+, 1.0, Pb+2, 3.0, Fe+3, 1.0, PO4-3, 1.0, SO4-2, 6.0, H2O) @mineral(Zn-Rockbridgite) @reaction(Zn-Rockbridgite, 3.5481338923357314E68, -5.0, H+, 1.0, Zn+2, 4.0, Fe+3, 3.0, PO4-3, 5.0, H2O) @mineral(Scholzite) @reaction(Scholzite, 1.2589254117941712E34, 1.0, Ca+2, 2.0, Zn+2, 2.0, PO4-3, 2.0, H2O) @mineral(Tarbuttite) @reaction(Tarbuttite, 3.5481338923357603E12, -1.0, H+, 2.0, Zn+2, 1.0, PO4-3, 1.0, H2O) @mineral(Faustite) @reaction(Faustite, 5.011872336272756E65, -8.0, H+, 1.0, Zn+2, 6.0, Al+3, 4.0, PO4-3, 12.0, H2O) @mineral(Plgummite[1]) @reaction(Plgummite[1], 2.29086765276777E29, -5.0, H+, 1.0, Pb+2, 3.0, Al+3, 2.0, PO4-3, 6.0, H2O) @mineral(Hinsdalite[2]) @reaction(Hinsdalite[2], 1.2589254117941662E15, -6.0, H+, 1.0, Pb+2, 3.0, Al+3, 1.0, PO4-3, 1.0, SO4-2, 6.0, H2O) // // Added from Wagman (1982): in Crannel, Eighmy et al, Waste Man.20 (2000),135-148 @mineral(Monetite[1]) @reaction(Monetite[1], 1.2302687708123812E19, 1.0, Ca+2, 1.0, PO4-3, 1.0, H+) // // Added solid solutions from Crannel, Eighmy et al, Waste Man.20 (2000),135-148 @mineral(Ca4Pb[PO4]3OH) @reaction(Ca4Pb[PO4]3OH, 1.9498445997580415E43, -1.0, H+, 4.0, Ca+2, 1.0, Pb+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca3Pb2[PO4]3OH) @reaction(Ca3Pb2[PO4]3OH, 1.9952623149688664E48, -1.0, H+, 3.0, Ca+2, 2.0, Pb+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca2Pb3[PO4]3OH) @reaction(Ca2Pb3[PO4]3OH, 1.6982436524617321E53, -1.0, H+, 2.0, Ca+2, 3.0, Pb+2, 3.0, PO4-3, 1.0, H2O) @mineral(CaPb4[PO4]3OH) @reaction(CaPb4[PO4]3OH, 1.2022644346174082E58, -1.0, H+, 1.0, Ca+2, 4.0, Pb+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca4Cd[PO4]3OH) @reaction(Ca4Cd[PO4]3OH, 1.698243652461732E39, -1.0, H+, 4.0, Ca+2, 1.0, Cd+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca3Cd2[PO4]3OH) @reaction(Ca3Cd2[PO4]3OH, 1.5135612484362072E40, -1.0, H+, 3.0, Ca+2, 2.0, Cd+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca2Cd3[PO4]3OH) @reaction(Ca2Cd3[PO4]3OH, 1.0964781961431828E41, -1.0, H+, 2.0, Ca+2, 3.0, Cd+2, 3.0, PO4-3, 1.0, H2O) @mineral(CaCd4[PO4]3OH) @reaction(CaCd4[PO4]3OH, 6.9183097091894194E41, -1.0, H+, 1.0, Ca+2, 4.0, Cd+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca4Cu[PO4]3OH) @reaction(Ca4Cu[PO4]3OH, 1.122018454301956E41, -1.0, H+, 4.0, Ca+2, 1.0, Cu+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca3Cu2[PO4]3OH) @reaction(Ca3Cu2[PO4]3OH, 6.606934480075965E43, -1.0, H+, 3.0, Ca+2, 2.0, Cu+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca2Cu3[PO4]3OH) @reaction(Ca2Cu3[PO4]3OH, 3.235936569296268E46, -1.0, H+, 2.0, Ca+2, 3.0, Cu+2, 3.0, PO4-3, 1.0, H2O) @mineral(CaCu4[PO4]3OH) @reaction(CaCu4[PO4]3OH, 1.3489628825916615E49, -1.0, H+, 1.0, Ca+2, 4.0, Cu+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca4Zn[PO4]3OH) @reaction(Ca4Zn[PO4]3OH, 3.5481338923357316E40, -1.0, H+, 4.0, Ca+2, 1.0, Zn+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca3Zn2[PO4]3OH) @reaction(Ca3Zn2[PO4]3OH, 6.606934480075965E42, -1.0, H+, 3.0, Ca+2, 2.0, Zn+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca2Zn3[PO4]3OH) @reaction(Ca2Zn3[PO4]3OH, 1.0232929922807495E45, -1.0, H+, 2.0, Ca+2, 3.0, Zn+2, 3.0, PO4-3, 1.0, H2O) @mineral(CaZn4[PO4]3OH) @reaction(CaZn4[PO4]3OH, 1.3489628825916615E47, -1.0, H+, 1.0, Ca+2, 4.0, Zn+2, 3.0, PO4-3, 1.0, H2O) @mineral(Ca4Pb[PO4]3Cl) @reaction(Ca4Pb[PO4]3Cl, 2.951209226666378E55, 4.0, Ca+2, 1.0, Pb+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca3Pb2[PO4]3Cl) @reaction(Ca3Pb2[PO4]3Cl, 2.29086765276777E63, 3.0, Ca+2, 2.0, Pb+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca2Pb3[PO4]3Cl) @reaction(Ca2Pb3[PO4]3Cl, 7.244359600749891E70, 2.0, Ca+2, 3.0, Pb+2, 3.0, PO4-3, 1.0, Cl-) @mineral(CaPb4[PO4]3Cl) @reaction(CaPb4[PO4]3Cl, 9.772372209557992E77, 1.0, Ca+2, 4.0, Pb+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca4Cd[PO4]3Cl) @reaction(Ca4Cd[PO4]3Cl, 3.4673685045253095E48, 4.0, Ca+2, 1.0, Cd+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca3Cd2[PO4]3Cl) @reaction(Ca3Cd2[PO4]3Cl, 3.019951720401994E49, 3.0, Ca+2, 2.0, Cd+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca2Cd3[PO4]3Cl) @reaction(Ca2Cd3[PO4]3Cl, 1.1220184543019562E50, 2.0, Ca+2, 3.0, Cd+2, 3.0, PO4-3, 1.0, Cl-) @mineral(CaCd4[PO4]3Cl) @reaction(CaCd4[PO4]3Cl, 1.7378008287493834E50, 1.0, Ca+2, 4.0, Cd+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca4Cu[PO4]3Cl) @reaction(Ca4Cu[PO4]3Cl, 3.548133892335732E48, 4.0, Ca+2, 1.0, Cu+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca3Cu2[PO4]3Cl) @reaction(Ca3Cu2[PO4]3Cl, 1.0715193052376093E50, 3.0, Ca+2, 2.0, Cu+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca2Cu3[PO4]3Cl) @reaction(Ca2Cu3[PO4]3Cl, 2.754228703338152E51, 2.0, Ca+2, 3.0, Cu+2, 3.0, PO4-3, 1.0, Cl-) @mineral(CaCu4[PO4]3Cl) @reaction(CaCu4[PO4]3Cl, 5.888436553555932E52, 1.0, Ca+2, 4.0, Cu+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca4Zn[PO4]3Cl) @reaction(Ca4Zn[PO4]3Cl, 1.8620871366628807E45, 4.0, Ca+2, 1.0, Zn+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca3Zn2[PO4]3Cl) @reaction(Ca3Zn2[PO4]3Cl, 2.8840315031266117E43, 3.0, Ca+2, 2.0, Zn+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca2Zn3[PO4]3Cl) @reaction(Ca2Zn3[PO4]3Cl, 3.801893963205597E41, 2.0, Ca+2, 3.0, Zn+2, 3.0, PO4-3, 1.0, Cl-) @mineral(CaZn4[PO4]3Cl) @reaction(CaZn4[PO4]3Cl, 4.265795188015952E39, 1.0, Ca+2, 4.0, Zn+2, 3.0, PO4-3, 1.0, Cl-) @mineral(Ca2Pb[PO4]2) @reaction(Ca2Pb[PO4]2, 7.413102413009131E36, 2.0, Ca+2, 1.0, Pb+2, 2.0, PO4-3) @mineral(CaPb2[PO4]2) @reaction(CaPb2[PO4]2, 5.754399373371543E40, 1.0, Ca+2, 2.0, Pb+2, 2.0, PO4-3) @mineral(Ca2Cd[PO4]2) @reaction(Ca2Cd[PO4]2, 8.912509381337514E32, 2.0, Ca+2, 1.0, Cd+2, 2.0, PO4-3) @mineral(CaCd2[PO4]2) @reaction(CaCd2[PO4]2, 7.943282347242789E32, 1.0, Ca+2, 2.0, Cd+2, 2.0, PO4-3) @mineral(Ca2Cu[PO4]2) @reaction(Ca2Cu[PO4]2, 2.3988329190195046E34, 2.0, Ca+2, 1.0, Cu+2, 2.0, PO4-3) @mineral(CaCu2[PO4]2) @reaction(CaCu2[PO4]2, 5.888436553555932E35, 1.0, Ca+2, 2.0, Cu+2, 2.0, PO4-3) @mineral(Ca2Zn[PO4]2) @reaction(Ca2Zn[PO4]2, 1.3182567385564102E31, 2.0, Ca+2, 1.0, Zn+2, 2.0, PO4-3) @mineral(CaZn2[PO4]2) @reaction(CaZn2[PO4]2, 1.778279410038923E29, 1.0, Ca+2, 2.0, Zn+2, 2.0, PO4-3) @mineral(Ca3PbO[PO4]2) @reaction(Ca3PbO[PO4]2, 3.0199517204020193E22, -2.0, H+, 3.0, Ca+2, 1.0, Pb+2, 2.0, PO4-3, 1.0, H2O) @mineral(Ca2Pb2O[PO4]2) @reaction(Ca2Pb2O[PO4]2, 2.5703957827688647E27, -2.0, H+, 2.0, Ca+2, 2.0, Pb+2, 2.0, PO4-3, 1.0, H2O) @mineral(CaPb3O[PO4]2) @reaction(CaPb3O[PO4]2, 1.6982436524617323E32, -2.0, H+, 1.0, Ca+2, 3.0, Pb+2, 2.0, PO4-3, 1.0, H2O) // // Calculated from end members assuming ideal solid solution (watch out: a single reaction does not describe a "true" ideal solid solution!) : @mineral(BaSrSO4[50%Ba]) @reaction(BaSrSO4[50%Ba], 1.66341265037017E8, 0.5, Ba+2, 0.5, Sr+2, 1.0, SO4-2) @mineral(BaCaSO4[50%Ba]) @reaction(BaCaSO4[50%Ba], 2.5822601906345956E7, 0.5, Ba+2, 0.5, Ca+2, 1.0, SO4-2) @mineral(BaCaSO4[75%Ba]) @reaction(BaCaSO4[75%Ba], 4.943106869868364E8, 0.75, Ba+2, 0.25, Ca+2, 1.0, SO4-2) // // From Rai and Zachara et al., 1998, EPRI EA-5741: @mineral(Ba[SCr]O4[77%SO4]) @reaction(Ba[SCr]O4[77%SO4], 1.3489628825916561E10, 1.0, Ba+2, 0.77, SO4-2, 0.23, CrO4-2) @mineral(Ba[SCr]O4[96%SO4]) @reaction(Ba[SCr]O4[96%SO4], 6.165950018614809E9, 1.0, Ba+2, 0.96, SO4-2, 0.04, CrO4-2) // // Added from Stipp et al., GCA 57, 1993, 2699-2713 (added by JD) @mineral(Otavite) @reaction(Otavite, 1.2589254117941663E12, 1.0, Cd+2, 1.0, CO3-2) // // Greenberg et al 1960 @mineral(CSH_ECN) @reaction(CSH_ECN, 2.5e-15, 1, Ca+2, 1, H4SiO4, -2, H+) //@reaction(CSH_ECN, 4e14, 1, Ca+2, 1, H4SiO4, -2, H+) @mineral(C2AH8_ECN) @reaction(C2AH8_ECN, 2e54, 2, Ca+2, 2, Al+3, 10, OH-) @mineral(CaAH10_ECN) @reaction(CaAH10_ECN, 1e36, 1, Ca+2, 2, Al+3, 8, OH-) // //Gaucher et al., App Geochem, 19, 1505-1515, 2004: @mineral(CSH_0.8) @reaction(CSH_0.8, 5.0118e-12, -1.6, H+, 0.8, Ca+2, 1.0, H4SiO4, 1.0, H2O) @mineral(CSH_1.1) @reaction(CSH_1.1, 2.18776e-17, -2.2, H+, 1.1, Ca+2, 1.0, H4SiO4, 3.0, H2O) @mineral(CSH_1.8) // probably wrong, please refer to original publication @reaction(CSH_1.8, 5.0118e-12, -3.6, H+, 1.8, Ca+2, 1.0, H4SiO4, 5.0, H2O) @mineral(Afwillite) @reaction(Afwillite, 1.0e-50, -6.0, H+, 3.0, Ca+2, 2.0, H4SiO4, 2.0, H2O) @mineral(Jennite) @reaction(Jennite, 1.0e-150, -18.0, H+, 9.0, Ca+2, 6.0, H4SiO4, 8.0, H2O) @mineral(Tobermorite) @reaction(Tobermorite, 3.1622e-66, -10.0, H+, 5.0, Ca+2, 6.0, H4SiO4, -2.0, H2O) @mineral(Gyrolite) @reaction(Gyrolite, 1.23e-23, -4.0, H+, 2.0, Ca+2, 3.0, H4SiO4, -1.5, H2O) @mineral(Okenite) @reaction(Okenite, 4.16869e-11, -2.0, H+, 1.0, Ca+2, 2.0, H4SiO4, -1.0, H2O) @mineral(Hillebrandite) @reaction(Hillebrandite, 1.51356e-37, -4.0, H+, 2.0, Ca+2, 1.0, H4SiO4, 1.17, H2O) // // Thomas et. al. Cement and Concrete research 33 (2003) 2037-2047 @mineral(Ettringite_ECN) @reaction(Ettringite_ECN, 1e45, 6, Ca+2, 2, Al[OH]4-, 3, SO4-2, 4, OH- ) @mineral(monosulfate_ECN) @reaction(monosulfate_ECN, 2.69e29, 4, Ca+2, 2, Al[OH]4-, 1, SO4-2, 4, OH- ) @mineral(PrussianBlue) @reaction(PrussianBlue, 3.16e84, 4, Fe+3, 3, Fe[Cyanide]6-3, 3, e-) // // Hydrotalcite-like layered double hydroxides (LDH), Johnson and Glasser, Clays and Clay // minerals, vol 51, no 1, 1-8, 2003 @mineral(LDH_Zn) @reaction(LDH_Zn, 1.148e-20, 2.0, Zn+2, 1.0, Al+3, 0.5, CO3-2, -6.0, H+, 1.0, H2O) @mineral(LDH_Ni) @reaction(LDH_Ni, 6.4565e-20, 2.0, Ni+2, 1.0, Al+3, 0.5, CO3-2, -6.0, H+, 1.0, H2O) // // Johnson et al., J Env Qual, 2005, 34, 248-254 @mineral(CaSb[OH]6[s]2) @reaction(CaSb[OH]6[s]2, 3.548133892E12, 1.0, Ca+2, 2.0, SbO3-) // // Added from LNLL database (used by Geochemist's Workbench): // SPECIES AND MINERALS FOR THORIUM //********* The entities ******* @species(Th2[OH]2+6, 6) @reaction(Th2[OH]2+6, 3.45303e-7 , -2.0, H+, 2.0, H2O, 2.0, Th+4) @species(Th4[OH]8+8, 8) @reaction(Th4[OH]8+8, 1.75065e-22 , -8.0, H+, 8.0, H2O, 4.0, Th+4) @species(Th6[OH]15+9, 9) @reaction(Th6[OH]15+9, 1.98290e-38 , -15.0, H+, 15.0, H2O, 6.0, Th+4) @species(ThCl+3, 3) @reaction(ThCl+3, 8.98669 , 1.0, Cl-, 1.0, Th+4) @species(ThCl2+2, 2) @reaction(ThCl2+2, 4.74024 , 2.0, Cl-, 1.0, Th+4) @species(ThCl3+, 1) @reaction(ThCl3+, 31.4413 , 3.0, Cl-, 1.0, Th+4) @species(ThCl4, 0) @reaction(ThCl4, 11.8331 , 4.0, Cl-, 1.0, Th+4) @species(ThF+3, 3) @reaction(ThF+3, 7.45590e7 , 1.0, F-, 1.0, Th+4) @species(ThF2+2, 2) @reaction(ThF2+2, 1.22574e14 , 2.0, F-, 1.0, Th+4) @species(ThF3+, 1) @reaction(ThF3+, 5.44127e18 , 3.0, F-, 1.0, Th+4) @species(ThF4, 0) @reaction(ThF4, 1.41742e22 , 4.0, F-, 1.0, Th+4) @species(ThH2PO4+3, 3) @reaction(ThH2PO4+3, 1.06635e24 , 2.0, H+, 1.0, PO4-3, 1.0, Th+4) @species(ThH3PO4+4, 4) @reaction(ThH3PO4+4, 2.76376e23 , 3.0, H+, 1.0, PO4-3, 1.0, Th+4) @species(ThHPO4+2, 2) @reaction(ThHPO4+2, 1.00392e23 , 1.0, H+, 1.0, PO4-3, 1.0, Th+4) @species(ThOH+3, 3) @reaction(ThOH+3, 1.29688e-4 , -1.0, H+, 1.0, H2O, 1.0, Th+4) @species(ThSO4+2, 2) @reaction(ThSO4+2, 2.06205e5 , 1.0, SO4-2, 1.0, Th+4) @species(Th[H2PO4]2+2, 2) @reaction(Th[H2PO4]2+2, 7.08925e47 , 4.0, H+, 2.0, PO4-3, 1.0, Th+4) @species(Th[HPO4]2, 0) @reaction(Th[HPO4]2, 2.17520e47 , 2.0, H+, 2.0, PO4-3, 1.0, Th+4) @species(Th[HPO4]3-2, -2) @reaction(Th[HPO4]3-2, 1.42824e68 , 3.0, H+, 3.0, PO4-3, 1.0, Th+4) @species(Th[OH]2+2, 2) @reaction(Th[OH]2+2, 7.81988e-8 , -2.0, H+, 2.0, H2O, 1.0, Th+4) @species(Th[OH]3+, 1) @reaction(Th[OH]3+, 1.37309e-12 , -3.0, H+, 3.0, H2O, 1.0, Th+4) @species(Th[OH]4, 0) @reaction(Th[OH]4, 9.30037e-17 , -4.0, H+, 4.0, H2O, 1.0, Th+4) @species(Th[SO4]2, 0) @reaction(Th[SO4]2, 4.14000e9 , 2.0, SO4-2, 1.0, Th+4) @species(Th[SO4]3-2, -2) @reaction(Th[SO4]3-2, 2.52000e10 , 3.0, SO4-2, 1.0, Th+4) @species(Th[SO4]4-4, -4) @reaction(Th[SO4]4-4, 2.51362e8 , 4.0, SO4-2, 1.0, Th+4) @mineral(Th) @reaction(Th, 2.46774e-124, 1.0, Th+4, 4.0, e-) @mineral(Th2S3) @reaction(Th2S3, 6.14398e48 , 24.0, H+, -12.0, H2O, 3.0, SO4-2, 2.0, Th+4, 26.0, e-) @mineral(Th2Se3) @reaction(Th2Se3, 2.92584e182 , 24.0, H+, -12.0, H2O, 3.0, SeO4-2, 2.0, Th+4, 26.0, e-) @mineral(Th7S12) @reaction(Th7S12, 1.00161e286 , 96.0, H+, -48.0, H2O, 12.0, SO4-2, 7.0, Th+4, 100.0, e-) @mineral(ThBr4) @reaction(ThBr4, 8.31189e-35 , 4.0, Br-, 1.0, Th+4) @mineral(ThCl4[s]) @reaction(ThCl4[s], 1.41547e-24 , 4.0, Cl-, 1.0, Th+4) @mineral(ThF4:2.5H2O) @reaction(ThF4:2.5H2O, 7.19118e31 , 4.0, F-, 2.5, H2O, 1.0, Th+4) @mineral(ThF4[s]) @reaction(ThF4[s], 9.87643e29 , 4.0, F-, 1.0, Th+4) @mineral(ThS) @reaction(ThS, 4.27908e-20 , 8.0, H+, -4.0, H2O, 1.0, SO4-2, 1.0, Th+4, 10.0, e-) @mineral(ThS2) @reaction(ThS2, 3.62577e56 , 16.0, H+, -8.0, H2O, 2.0, SO4-2, 1.0, Th+4, 16.0, e-) @mineral(Th[OH]4[s]) @reaction(Th[OH]4[s], 2.21666e-10 , -4.0, H+, 4.0, H2O, 1.0, Th+4) @mineral(Th[SO4]2[s]) @reaction(Th[SO4]2[s], 1.99802e20 , 2.0, SO4-2, 1.0, Th+4) @mineral(Thorianite) @reaction(Thorianite, 1.37278e-2 , -4.0, H+, 2.0, H2O, 1.0, Th+4) //********* End of the minerals ******* // The following set of minerals originates from the paper by Barbara Lothenbach // .... // Chanelle Carter @mineral(AA_Calcite) @reaction(AA_Calcite, 1.416E-2, 1, CaHCO3+, -1, H+) @mineral(AA_Magnesite) @reaction(AA_Magnesite, 9.099E-3, 1, MgHCO3+, -1, H+) @mineral(AA_Anhydrite) @reaction(AA_Anhydrite, 2.57E4, 1, Ca+2, 1, SO4-2) @mineral(AA_Gypsum) @reaction(AA_Gypsum, 3.981E4, 1, Ca+2, 1, SO4-2, 2, H2O) @mineral(AA_Syngenite) @reaction(AA_Syngenite, 1.585E7, 1, Ca+2, 2, K+, 2, SO4-2, 1, H2O) @mineral(AA_Silica[am]) @reaction(AA_Silica[am], 5.164E2, 1, H4SiO4, -2, H2O) @mineral(AA_Tobermorite-I) @reaction(AA_Tobermorite-I, 1.585E18, 2, Ca+2, 2.4, H3SiO4-, 1.6, OH-, -0.4, H2O) @mineral(AA_Tobermorite-II) @reaction(AA_Tobermorite-II, 4.467E13, 1.5, Ca+2, 1.8, H3SiO4-, 1.2, OH-, -0.3, H2O) @mineral(AA_Jennite) @reaction(AA_Jennite, 7.079E11, 1.5, Ca+2, 0.9, H3SiO4-, 2.1, OH-) @mineral(AA_Portlandite) @reaction(AA_Portlandite, 1.585E-23, 1, Ca+2, -2, H+, 2, H2O) @mineral(AA_Ettringite) @reaction(AA_Ettringite, 1.23E45, 6, Ca+2, 2, Al[OH]4-, 3, SO4-2, 4, OH-, 26, H2O) @mineral(AA_Fe-Ettringite) @reaction(AA_Fe-Ettringite, 2.57E49, 6, Ca+2, 2, Fe[OH]4-, 3, SO4-2, 4, OH-, 26, H2O) @mineral(AA_Tricarboaluminate) @reaction(AA_Tricarboaluminate, 1.995E41, 6, Ca+2, 2, Al[OH]4-, 3, CO3-2, 4, OH-, 26, H2O) @mineral(AA_4CaO_Al2O3_13H2O[s]) @reaction(AA_4CaO_Al2O3_13H2O[s], 3.631E25, 4, Ca+2, 2, Al[OH]4-, 6, OH-, 6, H2O) @mineral(AA_4CaO_Fe2O3_13H2O[s]) @reaction(AA_4CaO_Fe2O3_13H2O[s], 7.586E29, 4, Ca+2, 2, Fe[OH]4-, 6, OH-, 6, H2O) @mineral(AA_2CaO_Al2O3_8H2O[s]) @reaction(AA_2CaO_Al2O3_8H2O[s], 3.631E13, 2, Ca+2, 2, Al[OH]4-, 2, OH-, 3, H2O) @mineral(AA_2CaO_Fe2O3_8H2O[s]) @reaction(AA_2CaO_Fe2O3_8H2O[s], 7.586E17, 2, Ca+2, 2, Fe[OH]4-, 2, OH-, 3, H2O) @mineral(AA_2CaO_Al2O3_SiO2_8H2O[s]) @reaction(AA_2CaO_Al2O3_SiO2_8H2O[s], 3.090E20, 2, Ca+2, 2, Al[OH]4-, 1, H3SiO4-, 1, OH-, 2, H2O) @mineral(AA_2CaO_Fe2O3_SiO2_8H2O[s]) @reaction(AA_2CaO_Fe2O3_SiO2_8H2O[s], 6.310E24, 2, Ca+2, 2, Fe[OH]4-, 1, H3SiO4-, 1, OH-, 2, H2O) @mineral(AA_3CaO_Al2O3_CaSO4_12H2O[s]) @reaction(AA_3CaO_Al2O3_CaSO4_12H2O[s], 5.012E27, 4, Ca+2, 2, Al[OH]4-, 1, SO4-2, 4, OH-, 6, H2O) @mineral(AA_3CaO_Fe2O3_CaSO4_12H2O[s]) @reaction(AA_3CaO_Fe2O3_CaSO4_12H2O[s], 1.047E32, 4, Ca+2, 2, Fe[OH]4-, 1, SO4-2, 4, OH-, 6, H2O) @mineral(AA_3CaO_Al2O3_CaCO3_11H2O[s]) @reaction(AA_3CaO_Al2O3_CaCO3_11H2O[s], 2.951E31, 4, Ca+2, 2, Al[OH]4-, 1, CO3-2, 4, OH-, 5, H2O) @mineral(AA_3CaO_Fe2O3_CaCO3_11H2O[s]) @reaction(AA_3CaO_Fe2O3_CaCO3_11H2O[s], 6.166E35, 4, Ca+2, 2, Fe[OH]4-, 1, CO3-2, 4, OH-, 5, H2O) @mineral(AA_3CaO_Al2O3[Ca[OH]2]0_5_[CaCO3]0_5_11_5H2O[s]) @reaction(AA_3CaO_Al2O3[Ca[OH]2]0_5_[CaCO3]0_5_11_5H2O[s], 5.623E29, 4, Ca+2, 2, Al[OH]4-, 0.5, CO3-2, 5, OH-, 5.5, H2O) @mineral(AA_3CaO_Fe2O3[Ca[OH]2]0_5[CaCO3]0_5_11_5H2O[s]) @reaction(AA_3CaO_Fe2O3[Ca[OH]2]0_5[CaCO3]0_5_11_5H2O[s], 1.175E34, 4, Ca+2, 2, Fe[OH]4-, 0.5, CO3-2, 5, OH-, 5.5, H2O) @mineral(AA_3CaO_Al2O3_6H2O[s]) @reaction(AA_3CaO_Al2O3_6H2O[s], 2.884E22, 3, Ca+2, 2, Al[OH]4-, 4, OH-) @mineral(AA_3CaO_Fe2O3_6H2O[s]) @reaction(AA_3CaO_Fe2O3_6H2O[s], 6.026E26, 3, Ca+2, 2, Fe[OH]4-, 4, OH-) @mineral(AA_CaO_Al2O3_10H2O[s]) @reaction(AA_CaO_Al2O3_10H2O[s], 3.090E7, 1, Ca+2, 2, Al[OH]4-, 6, H2O) @mineral(AA_Al[OH]3[am]) @reaction(AA_Al[OH]3[am], 5.754E-1, 1, Al[OH]4-, -1, OH-) @mineral(AA_Gibbsite) @reaction(AA_Gibbsite, 1.738E-8, 1, Al+3, -3, H+, 3, H2O) @mineral(AA_Fe[OH]3[am]) @reaction(AA_Fe[OH]3[am], 1.0E-5, 1, Fe+3, -3, H+, 3, H2O) @mineral(AA_Fe[OH]3[microcr]) @reaction(AA_Fe[OH]3[microcr], 1.0E-3, 1, Fe+3, -3, H+, 3, H2O) @mineral(AA_Brucite) @reaction(AA_Brucite, 1.445E-17, 1, Mg+2, -2, H+, 2, H2O) @mineral(AA_OH-hydrotalcite[cr]) @reaction(AA_OH-hydrotalcite[cr], 1.047E56, 4, Mg+2, 2, Al[OH]4-, 6, OH-, 3, H2O) @mineral(AA_CO3-hydrotalcite) @reaction(AA_CO3-hydrotalcite, 1.38E51, 4, Mg+2, 2, Al[OH]4-, 1, CO3-2, 4, OH-, 2, H2O) // Cyanide speciation added by Hans Meeussen: @species(CN-, -1) @species(HCN[aq], 0) @reaction(HCN[aq], 1.58489E9, 1, H+, 1, CN-) @gas(HCN[g], 0) @reaction(HCN[g], 1.58489E-3, 1, HCN[aq]) @species(Fe[CN]6-3, -3) @reaction(Fe[CN]6-3, 7.94328E43, 1, Fe+3, 6, CN-) //@reaction(Fe[CN]6-3, 3.9810E52, 1, Fe+3, 6, CN-) // Gosh? @species(Fe[CN]6-4, -4) @reaction(Fe[CN]6-4, 1E6, 1, Fe[CN]6-3, 1, e-) @species(HFe[CN]6-3, -3) @reaction(HFe[CN]6-3, 2.5118E4, 1, Fe[CN]6-4, 1, H+) @species(H2Fe[CN]6-2, -2) @reaction(H2Fe[CN]6-2, 6.30957E6, 1, Fe[CN]6-4, 2, H+) @mineral(PrussianBlue) @reaction(PrussianBlue, 3.16e84 , 3, Fe[CN]6-3, 4.0, Fe+3, 3.0, e-) // //============================================================================== // SOLID SOLUTIONS //============================================================================== //The solid solutions below are FITTED to describe oxyanion behaviour at high pH: // @solid_solution(ettr_ss, min) // 2) Define the phases that make up the solid solution as a standard Orchestra entity in the solid solution phase + reaction. // Any number of entities can make up the solid solution. // For ideal solid solutions the activity equals fraction. // For non-ideal solid solutions, provide alternative relationship between activity and fraction. @entity(ettr_ss1, ettr_ss, 1 ) @reaction(ettr_ss1, 1.01859e-57 , 2.0, Al+3, 6.0, Ca+2, -12.0, H+, 3.0, SO4-2, 1.0, ettr_ss) @entity(ettr_ss10, ettr_ss, 1 ) @reaction(ettr_ss10, 1.01859e-42 , 2.0, Al+3, 6.0, Ba+2, -12.0, H+, 3.0, SO4-2, 1.0, ettr_ss) @entity(ettr_ss2, ettr_ss, 1 ) @reaction(ettr_ss2, 2.55859e-55 , 2.0, Al+3, 6.0, Ca+2, 3.0, CrO4-2, -12.0, H+, 1.0, ettr_ss) @entity(ettr_ss3, ettr_ss, 1 ) @reaction(ettr_ss3, 1.00000e-81 , 2.0, Al+3, 6.0, Ca+2, -18.0, H+, 3.0, H3AsO4, 1.0, ettr_ss) @entity(ettr_ss4, ettr_ss, 1 ) @reaction(ettr_ss4, 2.55859e-110, 2.0, Al+3, 6.0, Ca+2, -18.0, H+, 3.0, H3BO3, 1.0, ettr_ss) @entity(ettr_ss5, ettr_ss, 1 ) @reaction(ettr_ss5, 2.55859e-56 , 2.0, Al+3, 6.0, Ca+2, -12.0, H+, 3.0, MoO4-2, 1.0, ettr_ss) @entity(ettr_ss6, ettr_ss, 1 ) @reaction(ettr_ss6, 2.55859e-50 , 2.0, Al+3, 6.0, Ca+2, -12.0, H+, 3.0, SeO4-2, 1.0, ettr_ss) @entity(ettr_ss7, ettr_ss, 1 ) @reaction(ettr_ss7, 1.59846e-52 , 2.0, Al+3, 6.0, Ca+2, -15.0, H+, -9.0, H2O, 3.0, Sb[OH]6-, 1.0, ettr_ss) @entity(ettr_ss8, ettr_ss, 1 ) @reaction(ettr_ss8, 1.61436e-100, 2.0, Al+3, 6.0, Ca+2, -21.0, H+, 6.0, H2O, 3.0, VO2+, 1.0, ettr_ss) @entity(ettr_ss9, ettr_ss, 1 ) @reaction(ettr_ss9, 1.01859e-42 , 2.0, Al+3, -12.0, H+, 3.0, SO4-2, 6.0, Sr+2, 1.0, ettr_ss)