Contents of data-file pitzer.dat System components: 1: Na 2: Cl 3: C 4: O 5: H 6: EA Phases: 1: GAS 2: AQUEOUS 3: NaHCO3 4: Na2CO3.10H2O 5: Na2CO3.7H2O 6: Na2CO3.H2O 7: Na3H(CO3)2(H2O)2 8: NaCl Phase constituents of mixture phases: Phase: GAS Model: IDMX Status: ENTERED 1: CO 2: CO2 3: H2 4: H2O 5: O2 Phase: AQUEOUS Model: PITZ Status: ENTERED 1: H2O 2: H<+> 3: Na<+> 4: OH<-> 5: HCO3<-> 6: CO3<2-> 7: CO2(AQ) 8: Cl<->
H<+>-Na<+>-CO3<2->-Cl<->-H2O at 298.15 K See commentary below! GTT Nov.1992 6 2 5 8 6 Na Cl C O H EA 22.9898 35.4530 12.0110 15.9994 1.0080 0.0000 1 1 1 2 GAS IDMX CO 1 1 0.0 0.0 1.0 1.0 0.0 0.0 298.15000 -137169.00 CO2 1 1 0.0 0.0 1.0 2.0 0.0 0.0 298.15000 -394384.48 H2 1 1 0.0 0.0 0.0 0.0 2.0 0.0 298.15000 0.00000000 H2O 1 1 0.0 0.0 0.0 1.0 2.0 0.0 298.15000 -228587.00 O2 1 1 0.0 0.0 0.0 2.0 0.0 0.0 298.15000 0.00000000 AQUEOUS PITZ H2O 1 1 0.0 0.0 0.0 0.0 1.0 2.0 0.0 298.15000 -237147.06 H<+> 1 1 1.0 0.0 0.0 0.0 0.0 1.0 -1.0 298.15000 0.00000000 Na<+> 1 1 1.0 1.0 0.0 0.0 0.0 0.0 -1.0 298.15000 -261905.78 OH<-> 1 1 -1.0 0.0 0.0 0.0 1.0 1.0 1.0 298.15000 -157253.54 HCO3<-> 1 1 -1.0 0.0 0.0 1.0 3.0 1.0 1.0 298.15000 -586898.90 CO3<2-> 1 1 -2.0 0.0 0.0 1.0 3.0 0.0 2.0 298.15000 -527882.03 CO2(AQ) 1 1 0.0 0.0 0.0 1.0 2.0 0.0 0.0 298.15000 -385926.23 Cl<-> 1 1 -1.0 0.0 1.0 0.0 0.0 0.0 1.0 298.15000 -131273.92 2 2 3 0 0.29932236 3 2 3 8 -.33258040E-01 2 2 8 0 1.4758255 2 2 8 1 2.4486232 2 2 8 3 0.66516080E-02 2 3 4 0 0.71837366 2 3 4 1 2.1035710 2 3 4 3 0.36583844E-01 3 3 4 5 -.14134667 3 3 4 8 -.49887060E-01 2 3 5 0 0.23031193 2 3 5 1 0.34172636 3 3 5 6 0.16629020E-01 3 3 5 8 -.12471765 2 3 6 0 0.33174895 2 3 6 1 11.548854 2 3 6 3 0.36583844E-01 3 3 6 8 0.70673335E-01 2 3 7 0 0.83145100 2 3 8 0 0.63606002 2 3 8 1 2.2149855 2 3 8 3 0.10559427E-01 2 4 5 0 0.83145100 2 4 8 0 -.41572550 2 5 6 0 -.33258040 2 5 8 0 0.24943530 2 6 8 0 -.16629020 2 7 8 0 -.41572550E-01 0 NaHCO3 1 1 1.0 0.0 1.0 3.0 1.0 0.0 298.15000 -851105.17 Na2CO3.10H2O 1 1 2.0 0.0 1.0 13.0 20.0 0.0 298.15000 -3427871.7 Na2CO3.7H2O 1 1 2.0 0.0 1.0 10.0 14.0 0.0 298.15000 -2714349.5 Na2CO3.H2O 1 1 2.0 0.0 1.0 4.0 2.0 0.0 298.15000 -1286090.2 Na3H(CO3)2(H2O)2 1 1 3.0 0.0 2.0 8.0 5.0 0.0 298.15000 -2380745.3 NaCl 1 1 1.0 1.0 0.0 0.0 0.0 0.0 298.15000 -384215.74 ########################################################################### Date : Nov.1992 Originator : GE+KH Serial No : PITZER.DAT Quality Status : B ChemSage Vers. : 4.0 Temperatures : 298.15 K Compositions : Aqueous solutions with up to 10 molality of dissolved salts Applications : Natural waters with sodium This file serves as an example of input for the Pitzer aqueous model with non-ideal interactions between two ions of equal or opposite sign and also uncharged species. See Handbook, page 308, and Reference Literature, No 13. Sources of data: Unary : 84Har Binary : 84Har References : 84Har Harvie, C.E.; Moeller, N.; Weare, J.H.: Geochim. Cosmochim. Acta, 1984, 48, 723 ###########################################################################
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