//------------------------------------------------------------- //From Lothenbach, B., et al., Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement. Cement and Concrete Research, 2008. 38(1): p. 1-18. / Solid solution definitions as per Lothenbach et al. 2006 //------------------------------------------------------------- // C-S-H phases and solid solutions //------------------------------------------------------------- @solid_solution(CSHi_ss, min) @entity(BB_SiO2[am], CSHi_ss, 1) @reaction(BB_SiO2[am], 3.3316000966E-02, -1.00000, OH-, -1.00000, H2O, 1.00000, H3SiO4-, 1, CSHi_ss) @entity(BB_Tob_I, CSHi_ss, 1) @reaction(BB_Tob_I, 2.1390784486E+45, -2.40000, OH-, 1.60000, H2O, 2.40000, H3SiO4-, 2.00000, Ca+2, 1, CSHi_ss) @mineral(CC_SiO2[am]) @reaction(CC_SiO2[am], 3.3316000966E-02, -1.00000, OH-, -1.00000, H2O, 1.00000, H3SiO4-) @mineral(CC_Tob_I) @reaction(CC_Tob_I, 2.1390784486E+45, -2.40000, OH-, 1.60000, H2O, 2.40000, H3SiO4-, 2.00000, Ca+2) @solid_solution(CSHii_ss, min) @entity(BB_Tob_II, CSHii_ss, 1) @reaction(BB_Tob_II, 1.01146981929E+08, 0.66667, OH-, -0.50000, H2O, 1.00000, H3SiO4-, 0.83333, Ca+2, 1, CSHii_ss) @entity(BB_Jenn, CSHii_ss, 1) @reaction(BB_Jenn, 1.4849035272E+13, 2.33333, OH-, -0.56667, H2O, 1.00000, H3SiO4-, 1.66667, Ca+2, 1, CSHii_ss) @mineral(CC_Tob_II) @reaction(CC_Tob_II, 1.0114698192E+08, 0.66667, OH-, -0.50000, H2O, 1.00000, H3SiO4-, 0.83333, Ca+2) @mineral(CC_Jenn) @reaction(CC_Jenn, 1.4849035272E+13, 2.33333, OH-, -0.56667, H2O, 1.00000, H3SiO4-, 1.66667, Ca+2) //------------------------------------------------------------- // C-A-S-H arbitrary phase composition //------------------------------------------------------------- @mineral(CC_CASH_Na) @reaction(CC_CASH_Na, 9.5323591121E+15, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, Na+) @mineral(CC_CASH_K) @reaction(CC_CASH_K, 1.8287045030E-05, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, K+) @solid_solution(CASH_ss, min) @entity(BB_CASH_Na, CASH_ss, 1) @reaction(BB_CASH_Na, 9.5323591121E+15, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, Na+, 1, CASH_ss) @entity(BB_CASH_K, CASH_ss, 1) @reaction(BB_CASH_K, 1.8287045030E-05, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, K+, 1, CASH_ss) //------------------------------------------------------------- // Model parameters for adsorption of ions to C-S-H // Elakneswaran, Y., et al., Ion-cement hydrate interactions govern multi-ionic transport model for cementitious materials. Cement and Concrete Research, 2010. 40(12): p. 1756-1765. //------------------------------------------------------------- @phase(CSH_part) // the CSH particle phase [g/L] is part of the ads phase that is already present in ORCHESTRA) @adsmodel(CSH, CSH_part, 10.04, ddl_surface) // default surface area [m2/kg] backcalculated from Thomas 1998 150m2/cm3*78cm3/mol*1mol/.191kg CSH(tob. type) = 10.04 m2/kg @surfplane(CSH, e) // electrostatic layer which balances surface charge @surfsite(CSH, SiOH, 4.8, 1) // site density [mol/nm2]; 10.878 from Elakneswaran, 4.8 from Labbez @surfspecies(CSH, SiOH, SiO- ,1) //@surfreaction(CSH_SiO-, 1.9953E-13, 1.0, CSH_SiOH, -1.0, H+, -1.0, CSH_e) // constant from Elakneswaran (-12.7) @surfreaction(CSH_SiO-, 1.585E-10, 1.0, CSH_SiOH, -1.0, H+, -1.0, CSH_e) // constant from Labbez @surfspecies(CSH, SiOH, SiOHCl- ,1) @surfreaction(CSH_SiOHCl-, 0.4467, 1.0, CSH_SiOH, 1.0, Cl-, 1.0, CSH_e) // constant from Elakneswaran (-.35) //@surfspecies(CSH, SiOH, SiOCa+ ,1) //@surfreaction(CSH_SiOCa+, 3.9811E-10, 1.0, CSH_SiOH, 1.0, Ca+2, -1.0 H+, 1.0, CSH_e) // constant from Elakneswaran (-9.4) @surfspecies(CSH, SiOH, SiONa ,1) @surfreaction(CSH_SiONa, 1.53e-17, 1.0, CSH_SiOH, 1.0, Na+, -1.0 H+, 1.0, CSH_e) // constant from Elakneswaran (-13.7 at C/S ~= 1.67 --> logK = -1.2679*C/S -11.604) @surfspecies(CSH, SiOH, SiOK ,1) @surfreaction(CSH_SiOK, 1.31e-17, 1.0, CSH_SiOH, 1.0, K+, -1.0 H+, 1.0, CSH_e) // constant from Elakneswaran (-13.7 at C/S ~= 1.67 --> logK = -1.2679*C/S -11.604) 1.0328e-013 //------------------------------------------------------------- //@surfsite(CSH, SiOH, 4.8, 1) // site density [mol/nm2] from Labbez //------------------------------------------------------------- // The hydrotalcite phases ----------------------------------------------------------------------------------------------- //------------------------------------------------------------- @solid_solution(hydrotalc_ss, min) @entity(BB_M4AH10, hydrotalc_ss, 1) @reaction(BB_M4AH10, 1.1246568743E+56, 6.00000, OH-, 3.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Mg+2, 1, hydrotalc_ss) @entity(BB_M4FH10, hydrotalc_ss, 1) @reaction(BB_M4FH10, 1.0813531456E+60, 6.00000, OH-, 3.00000, H2O, 2.00000, Fe[OH]4-, 4.00000, Mg+2, 1, hydrotalc_ss) @mineral(CC_M4AH10) @reaction(CC_M4AH10, 1.1246568743E+56, 6.00000, OH-, 3.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Mg+2) @mineral(CC_M4FH10) @reaction(CC_M4FH10, 1.0813531456E+60, 6.00000, OH-, 3.00000, H2O, 2.00000, Fe[OH]4-, 4.00000, Mg+2) @mineral(CC_M4AcH9) @reaction(CC_M4AcH9, 1.4751391925E+51, 4.00000, OH-, 3.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Mg+2, 1.00000, CO3-2) //------------------------------------------------------------- // M-S-H solid solution //------------------------------------------------------------- @solid_solution(MSH_ss, min) @entity(BB_M2S3H2, MSH_ss, 1) @reaction(BB_M2S3H2, 3.2052225392E+28, 1.00000, OH-, -3.00000, H2O, 3.00000, H3SiO4-, 2.00000, Mg+2, 1, MSH_ss) @entity(BB_M3S4H, MSH_ss, 1) @reaction(BB_M3S4H, 1.9158825272E+46, 2.00000, OH-, -6.00000, H2O, 4.00000, H3SiO4-, 3.00000, Mg+2, 1, MSH_ss) @mineral(CC_M2S3H2) @reaction(CC_M2S3H2, 3.2052225392E+28, 1.00000, OH-, -3.00000, H2O, 3.00000, H3SiO4-, 2.00000, Mg+2) @mineral(CC_M3S4H) @reaction(CC_M3S4H, 1.9158825272E+46, 2.00000, OH-, -6.00000, H2O, 4.00000, H3SiO4-, 3.00000, Mg+2) @mineral(CC_M4S6H7) @reaction(CC_M4S6H7, 2.8260046396E+56, 2.00000, OH-, -3.00000, H2O, 6.00000, H3SiO4-, 4.00000, Mg+2) // The aluminosilicates ------------------------------------------------------------------------------------------------- @mineral(CC_Al[OH]3[am]) @reaction(CC_Al[OH]3[am], 5.7640622426E-01, -1.00000, OH-, 1.00000, Al[OH]4-) @mineral(CC_CASH_Na) @reaction(CC_CASH_Na, 9.5323591121E+15, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, Na+) @mineral(CC_CASH_K) @reaction(CC_CASH_K, 1.8287045030E-05, 1.16000, OH-, -0.90000, H2O, 1.00000, H3SiO4-, 0.16000, Al[OH]4-, 1.00000, Ca+2, 0.16000, K+) @mineral(CC_C2AH8) @reaction(CC_C2AH8, 3.6952937711E+13, 2.00000, OH-, 3.00000, H2O, 2.00000, Al[OH]4-, 2.00000, Ca+2) @mineral(CC_C2FH8) @reaction(CC_C2FH8, 4.0756341947E+17, 2.00000, OH-, 3.00000, H2O, 2.00000, Ca+2, 2.00000, Fe[OH]4-) @mineral(CC_C2ASH8) @reaction(CC_C2ASH8, 5.1722497673E+19, 1.00000, OH-, 2.00000, H2O, 1.00000, H3SiO4-, 2.00000, Al[OH]4-, 2.00000, Ca+2) @mineral(CC_C2FSH8) @reaction(CC_C2FSH8, 5.1779282753E+23, 1.00000, OH-, 2.00000, H2O, 1.00000, H3SiO4-, 2.00000, Ca+2, 2.00000, Fe[OH]4-) @mineral(CC_C3AH6) @reaction(CC_C3AH6, 7.0923153655E+20, 4.00000, OH-, 2.00000, Al[OH]4-, 3.00000, Ca+2) @mineral(CC_C3FH6) @reaction(CC_C3FH6, 1.4801067220E+25, 4.00000, OH-, 3.00000, Ca+2, 2.00000, Fe[OH]4-) @mineral(CC_C3AS[0_8]H[4_4]) @reaction(CC_C3AS[0_8]H[4_4], 7.7103854593E+29, 3.20000, OH-, -2.40000, H2O, 0.80000, H3SiO4-, 2.00000, Al[OH]4-, 3.00000, Ca+2) @mineral(CC_C4AH13) @reaction(CC_C4AH13, 2.6043510962E+25, 6.00000, OH-, 6.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2) @mineral(CC_C4FH13) @reaction(CC_C4FH13, 2.6072103604E+29, 6.00000, OH-, 6.00000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-) // The AFt phases --------------------------------------------------------------------------------------------------------- @solid_solution(AFt_ss, min) @entity(BB_C6As3H32, AFt_ss, 1) @reaction(BB_C6As3H32, 8.4341671868E+44, 4.00000, OH-, 26.00000, H2O, 2.00000, Al[OH]4-, 6.00000, Ca+2, 3.00000, SO4-2, 1, AFt_ss) @entity(BB_C6Fs3H32, AFt_ss, 1) @reaction(BB_C6Fs3H32, 1.0602306333E+44, 4.00000, OH-, 26.00000, H2O, 6.00000, Ca+2, 2.00000, Fe[OH]4-, 3.00000, SO4-2, 1, AFt_ss) @mineral(CC_C6As3H32) @reaction(CC_C6As3H32, 8.4341671868E+44, 4.00000, OH-, 26.00000, H2O, 2.00000, Al[OH]4-, 6.00000, Ca+2, 3.00000, SO4-2) @mineral(CC_C6Fs3H32) @reaction(CC_C6Fs3H32, 1.0602306333E+44, 4.00000, OH-, 26.00000, H2O, 6.00000, Ca+2, 2.00000, Fe[OH]4-, 3.00000, SO4-2) @mineral(CC_C6Ac3H32) @reaction(CC_C6Ac3H32, 3.3621606503E+46, 4.00000, OH-, 26.00000, H2O, 2.00000, Al[OH]4-, 6.00000, Ca+2, 3.00000, CO3-2) // The AFm phases --------------------------------------------------------------------------------------------------------- @solid_solution(AFm_ss, min) @entity(BB_C4AsH12, AFm_ss, 1) @reaction(BB_C4AsH12, 1.8869852124E+29, 4.00000, OH-, 6.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 1.00000, SO4-2, 1, AFm_ss) @entity(BB_C4FsH12, AFm_ss, 1) @reaction(BB_C4FsH12, 1.6534810437E+33, 4.00000, OH-, 6.00000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 1.00000, SO4-2, 1, AFm_ss) @mineral(CC_C4AsH12) @reaction(CC_C4AsH12, 1.8869852124E+29, 4.00000, OH-, 6.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 1.00000, SO4-2) @mineral(CC_C4FsH12) @reaction(CC_C4FsH12, 1.6534810437E+33, 4.00000, OH-, 6.00000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 1.00000, SO4-2) @solid_solution(monoCO3_ss, min) @entity(BB_C4AcH11, monoCO3_ss, 1) @reaction(BB_C4AcH11, 3.0756209459E+31, 4.00000, OH-, 5.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 1.00000, CO3-2, 1, monoCO3_ss) @entity(BB_C4FcH12, monoCO3_ss, 1) @reaction(BB_C4FcH12, 3.3070118016E+35, 4.00000, OH-, 6.00000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 1.00000, CO3-2, 1, monoCO3_ss) @mineral(CC_C4AcH11) @reaction(CC_C4AcH11, 3.0756209459E+31, 4.00000, OH-, 5.00000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 1.00000, CO3-2) @mineral(CC_C4FcH12) @reaction(CC_C4FcH12, 3.3070118016E+35, 4.00000, OH-, 6.00000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 1.00000, CO3-2) // The hemicarbonate phases ----------------------------------------------------------------------------------------------- @solid_solution(hemiCO3_ss, min) @entity(BB_C4Ac[0_5]H12, hemiCO3_ss, 1) @reaction(BB_C4Ac[0_5]H12, 1.3994777141E+29, 5.00000, OH-, 5.50000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 0.50000, CO3-2, 1, hemiCO3_ss) @entity(BB_C4Fc[0_5]H12, hemiCO3_ss, 1) @reaction(BB_C4Fc[0_5]H12, 1.3133971553E+33, 5.00000, OH-, 5.50000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 0.50000, CO3-2, 1, hemiCO3_ss) @mineral(CC_C4Ac[0_5]H12) @reaction(CC_C4Ac[0_5]H12, 1.3994777141E+29, 5.00000, OH-, 5.50000, H2O, 2.00000, Al[OH]4-, 4.00000, Ca+2, 0.50000, CO3-2) @mineral(CC_C4Fc[0_5]H12) @reaction(CC_C4Fc[0_5]H12, 1.3133971553E+33, 5.00000, OH-, 5.50000, H2O, 4.00000, Ca+2, 2.00000, Fe[OH]4-, 0.50000, CO3-2) // The crystalline phases @mineral(CC_Portlandite) @reaction(CC_Portlandite, 1.5944753665E+05, 2.00000, OH-, 1.00000, Ca+2) @mineral(CC_Calcite) @reaction(CC_Calcite, 3.0581278057E+08, 1.00000, Ca+2, 1.00000, CO3-2) @mineral(CC_Anhydrite) @reaction(CC_Anhydrite, 2.2890036453E+04, 0.00000, OH-, 1.00000, Ca+2, 1.00000, SO4-2) @mineral(CC_Gypsum) @reaction(CC_Gypsum, 3.8279512644E+04, 2.00000, H2O, 1.00000, Ca+2, 1.00000, SO4-2) @mineral(CC_Al2O3) @reaction(CC_Al2O3, 2.3046913376E-02, -2.00000, OH-, -3.00000, H2O, 2.00000, Al[OH]4-) @mineral(CC_Fe2O3) @reaction(CC_Fe2O3, 1.2253533208E+14, -2.00000, OH-, -3.00000, H2O, 2.00000, Fe[OH]4-) @mineral(CC_Fe[OH]3[mcr]) @reaction(CC_Fe[OH]3[mcr], 4.0033506349E+04, -1.00000, OH-, 1.00000, Fe[OH]4-) @mineral(CC_Brucite) @reaction(CC_Brucite, 1.4684941880E+11, 2.00000, OH-, 1.00000, Mg+2) @mineral(AA_Syngenite) @reaction(AA_Syngenite, 1.585E7, 1, Ca+2, 2, K+, 2, SO4-2, 1, H2O) //not verified //------------------------------------------------------------- // Potential fa minerals //------------------------------------------------------------- //@mineral(CC_Muscovite) //@reaction(CC_Muscovite, 2.4300387060E+17, -5.00000, OH-, -7.00000, H2O, 3.00000, H3SiO4-, 3.00000, Al[OH]4-, 1.00000, K+) // constant from Faure //@mineral(CC_Muscovite) //@reaction(CC_Muscovite, 5.8843698323E+00, -5.00000, OH-, -7.00000, H2O, 3.00000, H3SiO4-, 3.00000, Al[OH]4-, 1.00000, K+) // constant from Mattigod and Kittrick, 1979 @mineral(CC_Muscovite) @reaction(CC_Muscovite, 1.7795463606E+18, -5.00000, OH-, -7.00000, H2O, 3.00000, H3SiO4-, 3.00000, Al[OH]4-, 1.00000, K+) // constant from Chatterjee and Johannes, 1974 //@mineral(CC_Dickite) //@reaction(CC_Dickite, 1.2341699995E+06, -4.00000, OH-, -3.00000, H2O, 2.00000, H3SiO4-, 2.00000, Al[OH]4-) @mineral(CC_Dickite) @reaction(CC_Dickite, 8.9541870537E+05, -4.00000, OH-, -3.00000, H2O, 2.00000, H3SiO4-, 2.00000, Al[OH]4-) // constant from Zotov 1998 @mineral(CC_Kaolinite) @reaction(CC_Kaolinite, 1.9586317576E+05, -4.00000, OH-, -3.00000, H2O, 2.00000, H3SiO4-, 2.00000, Al[OH]4-) // constant from Zotov 1998 @mineral(CC_Magnesite) @reaction(CC_Magnesite, 8.2224264995E+08, 0.00000, OH-, 1.00000, Mg+2, 1.00000, CO3-2) @mineral(CC_Mullite) @reaction(CC_Mullite, 1.4507168375E+00, -8.00000, OH-, -11.00000, H2O, 2.00000, H3SiO4-, 6.00000, Al[OH]4-) @mineral(CC_Hematite) @reaction(CC_Hematite, 7.5857757503E-02, -6.00000, H+, 3.00000, H2O, 2.00000, Fe+3) @mineral(CC_Magnetite) @reaction(CC_Magnetite, 1.6001036780E+33, -4.00000, H2O, 1.00000, Fe+2, 2.00000, Fe[OH]4-) @mineral(CC_Pyrite) @reaction(CC_Pyrite, 2.7651493495E+32) @mineral(CC_b-Quartz) @reaction(CC_b-Quartz, 7.6799803017E-01, -1.00000, OH-, -1.00000, H2O, 1.00000, H3SiO4-) //------------------------------------------------------------- // Sulfide minerals from Principles and Applications of Inorganic Geochemistry (Faure, 1991) //------------------------------------------------------------- //@mineral(CC_MgS[c]) //@reaction(CC_MgS[c], 2.12290611688648E-04, 1.00, OH-, -1.00, H2O, 1.00, HS-, 1.00, Mg+2) //------------------------------------------------------------- // Potential ggbfs minerals //------------------------------------------------------------- // merwinite and melilite from Taylor //------------------------------------------------------------- // Potential wasteform species from Principles and Applications of Inorganic Geochemistry (Faure, 1991) //------------------------------------------------------------- //@species(NaNO3[aq], 0) //@reaction(NaNO3[aq], -4.9782E+01, 1.0, Na+, 1.0, NO3-) //@mineral(CC_Nitratine) //@reaction(CC_Nitratine, -5.0040E+01, 1.0, Na+, 1.0, NO3-) //------------------------------------------------------------- // Sulfur speciation from Standard Potentials in Aqeuous Solutions //------------------------------------------------------------- // -------------Sulfite //@species(SO3-2, -2) //@reaction(SO3-2, -3.6636E+00, 1.0, SO4-2, 2.0, e-, 2.0, H+, -1.0, H2O) @species(SO3-2, -2) @reaction(SO3-2, -3.7284E+01, 1.0, HS-, -6.0, e-, -7.0, H+, 3.0, H2O) // -------------Thiosulfate @species(S2O3-2, -2) @reaction(S2O3-2, -2.8853E+01, 2.0, HS-, -4.0, e-, -7.0, H+, 3.0, H2O)