H.6: PITZER.DAT

Directory

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<->                   



Data-file

 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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