// ADSORPTION MODELS // // This file contains reactions and parameters for the following adsorption models // 1) A pure donnan model for Clay // 2) A NICA-Donnan model for Humic acid and Fulvic acid with parameters as published in Milne, ES&T 37, 958-971, 2003. // 3) A Difuse layer model for hydrous ferric oxide with the parameters by Dzombak and Morel // 4) the same model with paramets for manganese oxide by Tonkin, Applied Geochemistry 2004, 19(1),29-53. // 5) todo CD-Music Hiemstra - van Riemsdijk, Basic Stern // // // // HISTORY: // // 01-04-2003 J.C.L. Meeussen: First version // // 27-06-2007 J.J. Dijkstra: // //* Model added for adsorption of cations to hydrous magnanese oxides (Hmo, Tonkin, 2004) // To be consistent with the model for Hfo a new phase was added (HMO_part) with the appropriate // specific surface area of 746 m2/g as "conversion" factor (from m2 to g). //* removed constants for CO3 as these were not standard literature values (moved to ecn_internal_patch.txt) //* removed alternative constants for Fe-III sorption to HA and FA (moved to ecn_internal_patch.txt) //* removed alternative constant for PbII sorption to Hfo (moved to ecn_internal_patch.txt) // // 1-8-2007 J.C.L. Meeussen //========================================================= // Clay Model // Non-specific adsorption to clay surfaces (Donnan model) // The following characteristics are used, similar to average values for // illitic clay minerals (Mc Bride, Environmental Chemistry of soils, 1994): // Cation Exchange Capacity (CEC) = -0.25 eq/kg // fixed Donnan gel volume of 1 L/kg @phase(part) @nicamodel(Clay, part, 1, "1", -.25) //========================================================= //NICA-Donnan parameters HA, FA (Milne, ES&T 37, 958-971, 2003) //------------------------HA------------------------------- @phase(HA_part) // The default phase to which this model is linked @nicamodel(HA, HA_part, 1, "10^(-0.49*log10(I)- -0.49-1)") @nicasite(HA1, HA, HA_don, 0.62, 3.15) @nicasite(HA2, HA, HA_don, 0.41, 2.55) @nicaspecies(HA1-H, HA1, H+_HA_don, 0.81, 0.81, 2.93) @nicaspecies(HA1-Ba, HA1, Ba+2_HA_don, 0.90, 0.81, -1.1) @nicaspecies(HA1-Sr, HA1, Sr+2_HA_don, 0.78, 0.81, -1.36) @nicaspecies(HA1-Ca, HA1, Ca+2_HA_don, 0.78, 0.81, -1.37) @nicaspecies(HA1-Mg, HA1, Mg+2_HA_don, 0.77, 0.81, -.60) @nicaspecies(HA1-Mn, HA1, Mn+2_HA_don, 0.72, 0.81, -.30) @nicaspecies(HA1-Cd, HA1, Cd+2_HA_don, 0.73, 0.81, -.20) @nicaspecies(HA1-Ni, HA1, Ni+2_HA_don, 0.64, 0.81, -.26) @nicaspecies(HA1-Co, HA1, Co+2_HA_don, 0.79, 0.81, -.24) @nicaspecies(HA1-FeII,HA1, Fe+2_HA_don, 0.30, 0.81, .10) @nicaspecies(HA1-Zn, HA1, Zn+2_HA_don, 0.67, 0.81, .11) @nicaspecies(HA1-Cu, HA1, Cu+2_HA_don, 0.56, 0.81, 2.23) @nicaspecies(HA1-Pb, HA1, Pb+2_HA_don, 0.60, 0.81, 1.25) @nicaspecies(HA1-Al, HA1, Al+3_HA_don, 0.40, 0.81, -1.05) @nicaspecies(HA1-Cr, HA1, Cr+3_HA_don, 0.35, 0.81, 4.3) @nicaspecies(HA1-FeIII,HA1, Fe+3_HA_don, 0.30, 0.81, 3.5) @nicaspecies(HA1-Hg, HA1, Hg+2_HA_don, 0.32, 0.81, 5.2) @nicaspecies(HA1-UO2+2, HA1, UO2+2_HA_don, 0.45, 0.81, 2.45) @nicaspecies(HA1-Th+4, HA1, Th+4_HA_don, 0.26, 0.81, 7.4) @nicaspecies(HA1-VO+2, HA1, VO+2_HA_don, 0.45, 0.81, 2.4) @nicaspecies(HA2-H, HA2, H+_HA_don, 0.63, 0.63, 8.0) @nicaspecies(HA2-Ba, HA2, Ba+2_HA_don, 0.70, 0.63, -0.7) @nicaspecies(HA2-Sr, HA2, Sr+2_HA_don, 0.75, 0.63, -0.43) @nicaspecies(HA2-Ca, HA2, Ca+2_HA_don, 0.75, 0.63, -0.43) @nicaspecies(HA2-Mg, HA2, Mg+2_HA_don, 0.59, 0.63, 0.60) @nicaspecies(HA2-Mn, HA2, Mn+2_HA_don, 0.56, 0.63, 1.30) @nicaspecies(HA2-Cd, HA2, Cd+2_HA_don, 0.54, 0.63, 2.37) @nicaspecies(HA2-Ni, HA2, Ni+2_HA_don, 0.55, 0.63, 1.0) @nicaspecies(HA2-Co, HA2, Co+2_HA_don, 0.66, 0.63, 1.0) @nicaspecies(HA2-FeII,HA2, Fe+2_HA_don, 0.50, 0.63, 2.2) @nicaspecies(HA2-Zn, HA2, Zn+2_HA_don, 0.27, 0.63, 2.39) @nicaspecies(HA2-Cu, HA2, Cu+2_HA_don, 0.34, 0.63, 6.85) @nicaspecies(HA2-Pb, HA2, Pb+2_HA_don, 0.69, 0.63, 4.84) @nicaspecies(HA2-Al, HA2, Al+3_HA_don, 0.30, 0.63, 8.89) @nicaspecies(HA2-Cr, HA2, Cr+3_HA_don, 0.27, 0.63, 12.0) @nicaspecies(HA2-FeIII,HA2, Fe+3_HA_don, 0.25, 0.63, 17.5) @nicaspecies(HA2-Hg, HA2, Hg+2_HA_don, 0.25, 0.63, 14.0) @nicaspecies(HA2-UO2+2, HA2, UO2+2_HA_don, 0.32, 0.63, 4.81) @nicaspecies(HA2-Th+4, HA2, Th+4_HA_don, 0.2, 0.63, 20) @nicaspecies(HA2-VO+2, HA2, VO+2_HA_don, 0.34, 0.63, 7.7) //------------------------FA--------------------------------- @phase(part) // The default phase to which this model is linked @nicamodel(FA, part, 1, "10^(-0.57*log10(I)- -0.57-1)") @nicasite(FA1, FA, FA_don, 0.59, 5.88) @nicasite(FA2, FA, FA_don, 0.70, 1.86) //----------- name, site, ion, n, nH, logK @nicaspecies(FA1-H, FA1, H+_FA_don, 0.66, 0.66, 2.34) @nicaspecies(FA1-Ba, FA1, Ba+2_FA_don, 0.90, 0.66, -2.6) @nicaspecies(FA1-Sr, FA1, Sr+2_FA_don, 0.85, 0.66, -2.5) @nicaspecies(FA1-Ca, FA1, Ca+2_FA_don, 0.85, 0.66, -2.13) @nicaspecies(FA1-Mg, FA1, Mg+2_FA_don, 0.77, 0.66, -2.1) @nicaspecies(FA1-Mn, FA1, Mn+2_FA_don, 0.72, 0.66, -1.55) @nicaspecies(FA1-Cd, FA1, Cd+2_FA_don, 0.68, 0.66, -0.97) @nicaspecies(FA1-Ni, FA1, Ni+2_FA_don, 0.65, 0.66, -2.07) @nicaspecies(FA1-Co, FA1, Co+2_FA_don, 0.71, 0.66, -2.64) @nicaspecies(FA1-FeII,FA1, Fe+2_FA_don, 0.30, 0.66, -1.02) @nicaspecies(FA1-Zn, FA1, Zn+2_FA_don, 0.67, 0.66, -3.84) @nicaspecies(FA1-Cu, FA1, Cu+2_FA_don, 0.53, 0.66, 0.26) @nicaspecies(FA1-Pb, FA1, Pb+2_FA_don, 0.60, 0.66, -1.16) @nicaspecies(FA1-Al, FA1, Al+3_FA_don, 0.42, 0.66, -4.11) @nicaspecies(FA1-Cr, FA1, Cr+3_FA_don, 0.35, 0.66, 2.8) @nicaspecies(FA1-FeIII, FA1, Fe+3_FA_don, 0.25, 0.66, 6.0) @nicaspecies(FA2-H, FA2, H+_FA_don, 0.76, 0.76, 8.60) @nicaspecies(FA2-Ba, FA2, Ba+2_FA_don, 0.70, 0.76, -4.8) @nicaspecies(FA2-Sr, FA2, Sr+2_FA_don, 0.70, 0.76, -4.6) @nicaspecies(FA2-Ca, FA2, Ca+2_FA_don, 0.80, 0.76, -3.00) @nicaspecies(FA2-Mg, FA2, Mg+2_FA_don, 0.59, 0.76, -2.4) @nicaspecies(FA2-Mn, FA2, Mn+2_FA_don, 0.56, 0.76, -1.1) @nicaspecies(FA2-Cd, FA2, Cd+2_FA_don, 0.50, 0.76, 0.50) @nicaspecies(FA2-Ni, FA2, Ni+2_FA_don, 0.53, 0.76, 2.03) @nicaspecies(FA2-Co, FA2, Co+2_FA_don, 0.65, 0.76, -2.21) @nicaspecies(FA2-FeII,FA2, Fe+2_FA_don, 0.51, 0.76, -1.1) @nicaspecies(FA2-Zn, FA2, Zn+2_FA_don, 0.61, 0.76, -0.73) @nicaspecies(FA2-Cu, FA2, Cu+2_FA_don, 0.36, 0.76, 8.26) @nicaspecies(FA2-Pb, FA2, Pb+2_FA_don, 0.69, 0.76, 6.92) @nicaspecies(FA2-Al, FA2, Al+3_FA_don, 0.31, 0.76, 12.16) @nicaspecies(FA2-Cr, FA2, Cr+3_FA_don, 0.27, 0.76, 20.0) @nicaspecies(FA2-FeIII, FA2, Fe+3_FA_don, 0.19, 0.76, 36.0) //================================================================================== // Dzombak and Morel adsorption model + adsorption reactions. // Tables 10.1 - 10.5 of the Dzombak and Morel book and some additional constants (ECN) // This is an input file for the Orchestra chemical user interface. // It contains the Dzombak and Morel surface object with the Dzombak and Morel model equations + // a set of adsorption reactions. // The user interface will automatically select the appropriate adsorption reactions // that are relevant for the selected set of primary entities / components. //---------------------------------------------------------------------------------- //@class: ddl_surface(name, parent_phase, surface_area){ // @phase(, , ) // @phase(_e) // @link_phase(,_e, 96484.56) // @e_layer(_e, _e) // @ddl(, _e) // @Var: .eq 0 // @Stage:(5, ".eq = .ddl.sum + _e._e.sum") // @Uneq: _e.act .5 .eq 0 1e-8 1e-12 //1e-15 //} @phase(part) @adsmodel(Hfo, part ,6e5, ddl_surface) @surfplane(Hfo, e) @surfsite(Hfo, wOH, 3.745e-6, 1) @surfsite(Hfo, sOH, 9.363e-8, 1) @surfspecies(Hfo, wOH, wO- ,1) @surfreaction(Hfo_wO-, 1.1748975549395303E-9, 1.0, Hfo_wOH, -1.0, H+, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wOH2+ ,1) @surfreaction(Hfo_wOH2+, 1.9498445997580454E7, 1.0, Hfo_wOH, 1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sO- ,1) @surfreaction(Hfo_sO-, 1.1748975549395303E-9, 1.0, Hfo_sOH, -1.0, H+, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOH2+ ,1) @surfreaction(Hfo_sOH2+, 1.9498445997580454E7, 1.0, Hfo_sOH, 1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOZn+ ,1) @surfreaction(Hfo_wOZn+, 0.01023292992280754, 1.0, Hfo_wOH, 1.0, Zn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOZn+ ,1) @surfreaction(Hfo_sOZn+, 9.77237221, 1.0, Hfo_sOH, 1.0, Zn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOCd+ ,1) @surfreaction(Hfo_wOCd+, 0.0012589254117941675, 1.0, Hfo_wOH, 1.0, Cd+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOCd+ ,1) @surfreaction(Hfo_sOCd+, 2.951209227, 1.0, Hfo_sOH, 1.0, Cd+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOCu+ ,1) @surfreaction(Hfo_sOCu+, 776.247116, 1.0, Hfo_sOH, 1.0, Cu+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOCu+ ,1) @surfreaction(Hfo_wOCu+, 3.9810717055349722, 1.0, Hfo_wOH, 1.0, Cu+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOBe+ ,1) @surfreaction(Hfo_sOBe+, 79.06786279998249, 1.0, Hfo_sOH, 1.0, Be+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOBe+ ,1) @surfreaction(Hfo_wOBe+, 0.13721449765730573, 1.0, Hfo_wOH, 1.0, Be+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sONi+ ,1) @surfreaction(Hfo_sONi+, 2.344228815, 1.0, Hfo_sOH, 1.0, Ni+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wONi+ ,1) @surfreaction(Hfo_wONi+, 0.0031622776601683794, 1.0, Hfo_wOH, 1.0, Ni+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOPb+ ,1) @surfreaction(Hfo_sOPb+, 44668.36, 1.0, Hfo_sOH, 1.0, Pb+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOPb+ ,1) @surfreaction(Hfo_wOPb+, 1.999, 1.0, Hfo_wOH, 1.0, Pb+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOCa+ ,1) @surfreaction(Hfo_wOCa+, 1.4125375446227554E-6, 1.0, Hfo_wOH, 1.0, Ca+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHCa+2 ,1) @surfreaction(Hfo_sOHCa+2, 93325.43007969906, 1.0, Hfo_sOH, 1.0, Ca+2, 2.0, Hfo_e) @surfspecies(Hfo, sOH, sOHBa+2 ,1) @surfreaction(Hfo_sOHBa+2, 288403.15031266055, 1.0, Hfo_sOH, 1.0, Ba+2, 2.0, Hfo_e) @surfspecies(Hfo, wOH, wOBa+ ,1) @surfreaction(Hfo_wOBa+, 6.30957344480193E-8, 1.0, Hfo_wOH, 1.0, Ba+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sSO4- ,1) @surfreaction(Hfo_sSO4-, 6.025595860743581E7, 1.0, Hfo_sOH, 1.0, H+, 1.0, SO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wSO4- ,1) @surfreaction(Hfo_wSO4-, 6.025595860743581E7, 1.0, Hfo_wOH, 1.0, H+, 1.0, SO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHSO4-2 ,1) @surfreaction(Hfo_sOHSO4-2, 6.165950018614822, 1.0, Hfo_sOH, 1.0, SO4-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHSO4-2 ,1) @surfreaction(Hfo_wOHSO4-2, 6.165950018614822, 1.0, Hfo_wOH, 1.0, SO4-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sH2PO4 ,1) @surfreaction(Hfo_sH2PO4, 1.9498445997580414E31, 1.0, Hfo_sOH, 1.0, PO4-3, 3.0, H+, -1.0, H2O) @surfspecies(Hfo, wOH, wH2PO4 ,1) @surfreaction(Hfo_wH2PO4, 1.9498445997580414E31, 1.0, Hfo_wOH, 1.0, PO4-3, 3.0, H+, -1.0, H2O) @surfspecies(Hfo, sOH, sHPO4- ,1) @surfreaction(Hfo_sHPO4-, 2.4547089156850337E25, 1.0, Hfo_sOH, 1.0, PO4-3, 2.0, H+, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wHPO4- ,1) @surfreaction(Hfo_wHPO4-, 2.4547089156850337E25, 1.0, Hfo_wOH, 1.0, PO4-3, 2.0, H+, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sPO4-2 ,1) @surfreaction(Hfo_sPO4-2, 5.248074602497712E17, 1.0, Hfo_sOH, 1.0, PO4-3, 1.0, H+, -1.0, H2O, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wPO4-2 ,1) @surfreaction(Hfo_wPO4-2, 5.248074602497712E17, 1.0, Hfo_wOH, 1.0, PO4-3, 1.0, H+, -1.0, H2O, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sH2AsO3 ,1) @surfreaction(Hfo_sH2AsO3, 257039.57827688646, 1.0, Hfo_sOH, 1.0, H3AsO3, -1.0, H2O) @surfspecies(Hfo, wOH, wH2AsO3 ,1) @surfreaction(Hfo_wH2AsO3, 257039.57827688646, 1.0, Hfo_wOH, 1.0, H3AsO3, -1.0, H2O) @surfspecies(Hfo, sOH, sH2AsO4 ,1) @surfreaction(Hfo_sH2AsO4, 4.677351412871981E8, 1.0, Hfo_sOH, 1.0, H3AsO4, -1.0, H2O) @surfspecies(Hfo, wOH, wH2AsO4 ,1) @surfreaction(Hfo_wH2AsO4, 4.677351412871981E8, 1.0, Hfo_wOH, 1.0, H3AsO4, -1.0, H2O) @surfspecies(Hfo, sOH, sHAsO4- ,1) @surfreaction(Hfo_sHAsO4-, 977.2372209558112, 1.0, Hfo_sOH, 1.0, H3AsO4, -1.0, H2O, -1.0, H+, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wHAsO4- ,1) @surfreaction(Hfo_wHAsO4-, 977.2372209558112, 1.0, Hfo_wOH, 1.0, H3AsO4, -1.0, H2O, -1.0, H+, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sAsO4-2 ,1) @surfreaction(Hfo_sAsO4-2, 1.9952623149688786E-5, 1.0, Hfo_sOH, 1.0, H3AsO4, -1.0, H2O, -2.0, H+, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wAsO4-2 ,1) @surfreaction(Hfo_wAsO4-2, 1.9952623149688786E-5, 1.0, Hfo_wOH, 1.0, H3AsO4, -1.0, H2O, -2.0, H+, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sOHAsO4-3 ,1) @surfreaction(Hfo_sOHAsO4-3, 7.079457843841373E-11, 1.0, Hfo_sOH, 1.0, H3AsO4, -3.0, H+, -3.0, Hfo_e) @surfspecies(Hfo, wOH, wOHAsO4-3 ,1) @surfreaction(Hfo_wOHAsO4-3, 7.079457843841373E-11, 1.0, Hfo_wOH, 1.0, H3AsO4, -3.0, H+, -3.0, Hfo_e) @surfspecies(Hfo, sOH, sH2BO3 ,1) @surfreaction(Hfo_sH2BO3, 4.168693834703354, 1.0, Hfo_sOH, 1.0, H3BO3, -1.0, H2O) @surfspecies(Hfo, wOH, wH2BO3 ,1) @surfreaction(Hfo_wH2BO3, 4.168693834703354, 1.0, Hfo_wOH, 1.0, H3BO3, -1.0, H2O) @surfspecies(Hfo, sOH, sOHSr+2 ,1) @surfreaction(Hfo_sOHSr+2, 102329.29922807537, 1.0, Hfo_sOH, 1.0, Sr+2, 2.0, Hfo_e) @surfspecies(Hfo, wOH, wOSr+ ,1) @surfreaction(Hfo_wOSr+, 2.6302679918953816E-7, 1.0, Hfo_wOH, 1.0, Sr+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOSrOH ,1) @surfreaction(Hfo_wOSrOH, 2.5118864315095718E-18, 1.0, Hfo_wOH, 1.0, Sr+2, 1.0, H2O, -2.0, H+) @surfspecies(Hfo, wOH, wOMg+ ,1) @surfreaction(Hfo_wOMg+, 2.511886432E-5, 1.0, Hfo_wOH, 1.0, Mg+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOMn+ ,1) @surfreaction(Hfo_sOMn+, 0.3981071705534972, 1.0, Hfo_sOH, 1.0, Mn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOMn+ ,1) @surfreaction(Hfo_wOMn+, 3.1622776601683794E-4, 1.0, Hfo_wOH, 1.0, Mn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOCo+ ,1) @surfreaction(Hfo_sOCo+, 0.3467368504525316, 1.0, Hfo_sOH, 1.0, Co+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOCo+ ,1) @surfreaction(Hfo_wOCo+, 9.77237220955811E-4, 1.0, Hfo_wOH, 1.0, Co+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOCrOH+ ,1) @surfreaction(Hfo_sOCrOH+, 114.8153621, 1.0, Hfo_sOH, 1.0, Cr+3, 1.0, H2O, -2.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOSn+ ,1) @surfreaction(Hfo_sOSn+, 1.0E8, 1.0, Hfo_sOH, 1.0, Sn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOSn+ ,1) @surfreaction(Hfo_wOSn+, 794328.2347242822, 1.0, Hfo_wOH, 1.0, Sn+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sMoO4- ,1) @surfreaction(Hfo_sMoO4-, 3.1622776601683793E9, 1.0, Hfo_sOH, 1.0, H+, 1.0, MoO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wMoO4- ,1) @surfreaction(Hfo_wMoO4-, 3.1622776601683793E9, 1.0, Hfo_wOH, 1.0, H+, 1.0, MoO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHMoO4-2 ,1) @surfreaction(Hfo_sOHMoO4-2, 251.18864315095797, 1.0, Hfo_sOH, 1.0, MoO4-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHMoO4-2 ,1) @surfreaction(Hfo_wOHMoO4-2, 251.18864315095797, 1.0, Hfo_wOH, 1.0, MoO4-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sOHVaO4-3 ,1) @surfreaction(Hfo_sOHVaO4-3, 3.715352290971728E13, 1.0, Hfo_sOH, 1.0, VaO4-3, -3.0, Hfo_e) @surfspecies(Hfo, wOH, wOHVaO4-3 ,1) @surfreaction(Hfo_wOHVaO4-3, 3.715352290971728E13, 1.0, Hfo_wOH, 1.0, VaO4-3, -3.0, Hfo_e) @surfspecies(Hfo, sOH, sSbO3 ,1) @surfreaction(Hfo_sSbO3, 2.511886431509582E8, 1.0, Hfo_sOH, 1.0, H+, 1.0, SbO3-, -1.0, H2O) @surfspecies(Hfo, wOH, wSbO3 ,1) @surfreaction(Hfo_wSbO3, 2.511886431509582E8, 1.0, Hfo_wOH, 1.0, H+, 1.0, SbO3-, -1.0, H2O) @surfspecies(Hfo, sOH, sOHSbO3- ,1) @surfreaction(Hfo_sOHSbO3-, 19.952623149688797, 1.0, Hfo_sOH, 1.0, SbO3-, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wOHSbO3- ,1) @surfreaction(Hfo_wOHSbO3-, 19.952623149688797, 1.0, Hfo_wOH, 1.0, SbO3-, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sH2SiO4- ,1) @surfreaction(Hfo_sH2SiO4-, 7.943282347242822E15, 1.0, Hfo_sOH, 1.0, H+, 1.0, H2SiO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wH2SiO4- ,1) @surfreaction(Hfo_wH2SiO4-, 7.943282347242822E15, 1.0, Hfo_wOH, 1.0, H+, 1.0, H2SiO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHH2SiO4-2 ,1) @surfreaction(Hfo_sOHH2SiO4-2, 1.9952623149688828E8, 1.0, Hfo_sOH, 1.0, H2SiO4-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHH2SiO4-2 ,1) @surfreaction(Hfo_wOHH2SiO4-2, 1.9952623149688828E8, 1.0, Hfo_wOH, 1.0, H2SiO4-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sSeO4- ,1) @surfreaction(Hfo_sSeO4-, 5.370317963702533E7, 1.0, Hfo_sOH, 1.0, H+, 1.0, SeO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wSeO4- ,1) @surfreaction(Hfo_wSeO4-, 5.370317963702533E7, 1.0, Hfo_wOH, 1.0, H+, 1.0, SeO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHSeO4-2 ,1) @surfreaction(Hfo_sOHSeO4-2, 6.309573444801933, 1.0, Hfo_sOH, 1.0, SeO4-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHSeO4-2 ,1) @surfreaction(Hfo_wOHSeO4-2, 6.309573444801933, 1.0, Hfo_wOH, 1.0, SeO4-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sSeO3- ,1) @surfreaction(Hfo_sSeO3-, 4.897788193684456E12, 1.0, Hfo_sOH, 1.0, H+, 1.0, SeO3-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wSeO3- ,1) @surfreaction(Hfo_wSeO3-, 4.897788193684456E12, 1.0, Hfo_wOH, 1.0, H+, 1.0, SeO3-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHSeO3-2 ,1) @surfreaction(Hfo_sOHSeO3-2, 147910.8388168207, 1.0, Hfo_sOH, 1.0, SeO3-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHSeO3-2 ,1) @surfreaction(Hfo_wOHSeO3-2, 147910.8388168207, 1.0, Hfo_wOH, 1.0, SeO3-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sCrO4- ,1) @surfreaction(Hfo_sCrO4-, 6.606934480075964E10, 1.0, Hfo_sOH, 1.0, H+, 1.0, CrO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wCrO4- ,1) @surfreaction(Hfo_wCrO4-, 6.606934480075964E10, 1.0, Hfo_wOH, 1.0, H+, 1.0, CrO4-2, -1.0, H2O, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHCrO4-2 ,1) @surfreaction(Hfo_sOHCrO4-2, 7943.282347242814, 1.0, Hfo_sOH, 1.0, CrO4-2, -2.0, Hfo_e) @surfspecies(Hfo, wOH, wOHCrO4-2 ,1) @surfreaction(Hfo_wOHCrO4-2, 7943.282347242814, 1.0, Hfo_wOH, 1.0, CrO4-2, -2.0, Hfo_e) @surfspecies(Hfo, sOH, sOCrOH+ ,1) @surfreaction(Hfo_sOCrOH+, 114.81536214968828, 1.0, Hfo_sOH, 1.0, Cr+3, 1.0, H2O, -2.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sF ,1) @surfreaction(Hfo_sF, 5.011872336272715E8, 1.0, Hfo_sOH, 1.0, H+, 1.0, F-, -1.0, H2O) @surfspecies(Hfo, wOH, wF ,1) @surfreaction(Hfo_wF, 5.011872336272715E8, 1.0, Hfo_wOH, 1.0, H+, 1.0, F-, -1.0, H2O) @surfspecies(Hfo, sOH, sOHF- ,1) @surfreaction(Hfo_sOHF-, 39.810717055349734, 1.0, Hfo_sOH, 1.0, F-, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wOHF- ,1) @surfreaction(Hfo_wOHF-, 39.810717055349734, 1.0, Hfo_wOH, 1.0, F-, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sCN ,1) @surfreaction(Hfo_sCN, 1e13, 1.0, Hfo_sOH, 1.0, H+, 1.0, CN-, -1.0, H2O) @surfspecies(Hfo, wOH, wCN ,1) @surfreaction(Hfo_wCN, 1e13, 1.0, Hfo_wOH, 1.0, H+, 1.0, CN-, -1.0, H2O) @surfspecies(Hfo, sOH, sOHCN- ,1) @surfreaction(Hfo_sOHCN-, 501187, 1.0, Hfo_sOH, 1.0, CN-, -1.0, Hfo_e) @surfspecies(Hfo, wOH, wOHCN- ,1) @surfreaction(Hfo_wOHCN-, 501187, 1.0, Hfo_wOH, 1.0, CN-, -1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHg+ ,1) @surfreaction(Hfo_sOHg+, 5.754399373371567E7, 1.0, Hfo_sOH, 1.0, Hg+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, wOH, wOHg+ ,1) @surfreaction(Hfo_wOHg+, 2818382.931264455, 1.0, Hfo_wOH, 1.0, Hg+2, -1.0, H+, 1.0, Hfo_e) @surfspecies(Hfo, sOH, sOHVO4-3,1) @surfreaction(Hfo_sOHVO4-3, 3.715352290971728E13, 1.0, Hfo_sOH, 1.0, VO4-3, -3.0, Hfo_e) @surfspecies(Hfo, wOH, wOHVO4-3,1) @surfreaction(Hfo_wOHVO4-3, 3.715352290971728E13, 1.0, Hfo_wOH, 1.0, VO4-3, -3.0, Hfo_e) //------------------------------------------------------------- // Dzombak and Morel model parameters for adsorption of cations to manganese (hydr)oxides. // Tonkin, Applied Geochemistry 2004, 19(1),29-53. //------------------------------------------------------------- @phase(part) @adsmodel(Hmo, part ,7.46e5, ddl_surface) @surfplane(Hmo, e) @surfsite(Hmo, XOH, 2.815013E-6, 1) @surfsite(Hmo, YOH, 2.815013E-6, 1) @surfspecies(Hmo, XOH, XO- ,1) @surfreaction(Hmo_XO-, 0.004466836, 1.0, Hmo_XOH, -1.0, H+, -1.0, Hmo_e) @surfspecies(Hmo, YOH, YO- ,1) @surfreaction(Hmo_YO-, 8.7096359E-7, 1.0, Hmo_YOH, -1.0, H+, -1.0, Hmo_e) @surfspecies(Hmo, XOH, XOBa+ ,1) @surfreaction(Hmo_XOBa+, 2.818382931, 1.0, Hmo_XOH, 1.0, Ba+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCa+ ,1) @surfreaction(Hmo_XOCa+, 3.1622777E-2, 1.0, Hmo_XOH, 1.0, Ca+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCd+ ,1) @surfreaction(Hmo_XOCd+, 3.981072E-3, 1.0, Hmo_XOH, 1.0, Cd+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCdOH ,1) @surfreaction(Hmo_XOCdOH, 1E-8, 1.0, Hmo_XOH, 1.0, Cd+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOCd+ ,1) @surfreaction(Hmo_YOCd+, 3.16227766E-4, 1.0, Hmo_YOH, 1.0, Cd+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOCdOH ,1) @surfreaction(Hmo_YOCdOH, 3.16227766E-9, 1.0, Hmo_YOH, 1.0, Cd+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCo+ ,1) @surfreaction(Hmo_XOCo+, 10.000000, 1.0, Hmo_XOH, 1.0, Co+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCoOH ,1) @surfreaction(Hmo_XOCoOH, 1.25892541E-4, 1.0, Hmo_XOH, 1.0, Co+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCu+ ,1) @surfreaction(Hmo_XOCu+, 7.079457844, 1.0, Hmo_XOH, 1.0, Cu+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOCuOH ,1) @surfreaction(Hmo_XOCuOH, 1.584893E-3, 1.0, Hmo_XOH, 1.0, Cu+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOCu+ ,1) @surfreaction(Hmo_YOCu+, 7.244359601, 1.0, Hmo_YOH, 1.0, Cu+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOCuOH ,1) @surfreaction(Hmo_YOCuOH, 1.99526231E-6, 1.0, Hmo_YOH, 1.0, Cu+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOMg+ ,1) @surfreaction(Hmo_XOMg+, 3.981072E-3, 1.0, Hmo_XOH, 1.0, Mg+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOMgOH ,1) @surfreaction(Hmo_XOMgOH, 1.99526231E-8, 1.0, Hmo_XOH, 1.0, Mg+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOMn+ ,1) @surfreaction(Hmo_XOMn+, 15.84893192, 1.0, Hmo_XOH, 1.0, Mn+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOMnOH ,1) @surfreaction(Hmo_XOMnOH, 1.995262E-3, 1.0, Hmo_XOH, 1.0, Mn+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XONi+ ,1) @surfreaction(Hmo_XONi+, 0.331131121, 1.0, Hmo_XOH, 1.0, Ni+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XONiOH ,1) @surfreaction(Hmo_XONiOH, 1.00000E-5, 1.0, Hmo_XOH, 1.0, Ni+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOPbOH ,1) @surfreaction(Hmo_XOPbOH, 0.138038426, 1.0, Hmo_XOH, 1.0, Pb+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOPb+ ,1) @surfreaction(Hmo_YOPb+, 2511.886432, 1.0, Hmo_YOH, 1.0, Pb+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOPbOH ,1) @surfreaction(Hmo_YOPbOH, 2.51188643E-2, 1.0, Hmo_YOH, 1.0, Pb+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOSr+ ,1) @surfreaction(Hmo_XOSr+, 2.51188643E-2, 1.0, Hmo_XOH, 1.0, Sr+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOSrOH ,1) @surfreaction(Hmo_XOSrOH, 2.51188643E-7, 1.0, Hmo_XOH, 1.0, Sr+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOZn+ ,1) @surfreaction(Hmo_XOZn+, 0.977237221, 1.0, Hmo_XOH, 1.0, Zn+2, -1.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, XOH, XOZnOH ,1) @surfreaction(Hmo_XOZnOH, 3.98107171E-5, 1.0, Hmo_XOH, 1.0, Zn+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) @surfspecies(Hmo, YOH, YOZnOH ,1) @surfreaction(Hmo_YOZnOH, 2.51188643E-8, 1.0, Hmo_YOH, 1.0, Zn+2, 1.0, H2O, -2.0, H+, 1.0, Hmo_e) //------------------------------------------------------------- //---------------------------------------------------------------------------------- // BASIC STERN adsorption model + adsorption reactions. // This is an input file for the Orchestra chemical user interface. // It contains the BASIC STERN surface object with the BASIC STERN model equations + // a set of adsorption reactions. // The user interface will automatically select the appropriate adsorption reactions // that are relevant for the selected set of primary entities / components. //---------------------------------------------------------------------------------- //@Class: bstern(name, phase, surface_area) //A Stern model has two electrostatic layers (e0 and e1) //and a diffuse double layer that uses the potential of the e1 layer. //{ // @Var: .c 3.9 // @phase(, , ) // // // @phase(_e) // @link_phase(, _e, 96484.56) // // // The electrostatic layers are positioned in the _e fase. This phase has // // the sums (_e0._e.sum)are in the dimension coulomb/m2 after stage 4 // @e_layer (_e0, _e) // @e_layer (_e1, _e) // @ddl(, _e1) // // @Var: .eq1 0.0 // @Calc:(5, ".eq1 = .ddl.sum + _e0._e.sum + _e1._e.sum") // @Uneq: [ min: 0 max: 1000000 ] _e0.act .5 .eq1 0.0 1e-8 1e-15 // // @Var: .eq2 0.0 // eq2 = (psi0-psi1)* c - e0.sigma // @Calc:(5, ".eq2 = (_e0.psi-_e1.psi) * .c - _e0._e.sum") // @Uneq: [ min: 0 max: 1000000 ] _e1.act .1 .eq2 0.0 1e-8 1e-15 //} @phase(part) @adsmodel (silica, part ,180000, bstern) @surfplane(silica, e0) @surfplane(silica, e1) @surfsite (silica, s1, 7.75e-6, 1, -1, e0) @surfspecies (silica, s1, OH, 1) @surfreaction(silica_OH, 3.162277e7, 1, silica_s1, 1, H+, 1, silica_e0) //---------------------------------------------------------------------------------- // CD-MUSIC adsorption model + adsorption reactions. // This is an input file for the Orchestra chemical user interface. // It contains the cd music surface object with the cd music model equations + // a set of adsorption reactions. // The user interface will automatically select the appropriate adsorption reactions // that are relevant for the selected set of primary entities / components. //---------------------------------------------------------------------------------- @phase(part) @adsmodel(goethite, part , 400000, cdmusicsurf) @surfplane(goethite, e0) @surfplane(goethite, e1) @surfplane(goethite, e2) @surfsite(goethite, s1, 5.7448e-6, 1, -0.5, e0) // site density in moles/m2 3.444*1.666e-6 @surfsite(goethite, s2, 4.51e-6, 1, -0.5, e0) @surfspecies(goethite, s1, s1-H ,1) @surfreaction(goethite_s1-H, 1.58e9, 1, H+, 1, goethite_s1, 1, goethite_e0) @surfspecies(goethite, s2, s2-H ,1) @surfreaction(goethite_s2-H, 1.58e9, 1, H+, 1, goethite_s2, 1, goethite_e0) @surfspecies(goethite, s1, s1-Cl, 1) @surfreaction(goethite_s1-Cl, 1.58000e8 , 1.0, Cl-, 1.0, H+, 1.0, goethite_s1, 1, goethite_e0, -1, goethite_e2) @surfspecies(goethite, s2, s2-Cl, 1) @surfreaction(goethite_s2-Cl, 1.58000e8 , 1.0, Cl-, 1.0, H+, 1.0, goethite_s2, 1, goethite_e0, -1, goethite_e2) @surfspecies(goethite, s1, s1-Na, 1) @surfreaction(goethite_s1-Na, .1, 1, goethite_s1, 1, Na+, 1, goethite_e2) @surfspecies(goethite, s2, s2-Na, 1) @surfreaction(goethite_s2-Na, .1, 1, goethite_s2, 1, Na+, 1, goethite_e2) @surfspecies(goethite, s1, s1-SO4, 1) @surfreaction(goethite_s1-SO4, 3.1622e19, 2, goethite_s1, 1, SO4-2, 2, H+, 1.7, goethite_e0, -1.7, goethite_e1)