Appendix H: Example data-files and their contents

The following sections contain the example thermochemical data-files which are part of the ChemApp distribution (see also Chapter 1.12).

For a better overview on what is inside each data-file, a directory of contents is presented first, which includes a list of system components, phases, and phase constituents of mixture phases. Below each directory, the data-file itself is displayed. For a description of the structure of a ChemSage data-file, see Appendix E.

The following data-files are included in this chapter:



H.1: COSI.DAT

Directory

Contents of data-file cosi.dat

System components: 

  1: C                         2: O                         3: Si                      

Phases: 

  1: GAS                       2: C                         3: Si                      
  4: SiC                       5: SiO2(quartz)              6: SiO2(tridymite)         
  7: SiO2(cristobalite)        8: SiO2(liquid)            

Phase constituents of mixture phases:

Phase: GAS                      Model: IDMX   Status: ENTERED   
  1: C                         2: C2                        3: C3                      
  4: CO                        5: CO2                       6: O                       
  7: O2                        8: O3                        9: Si                      
 10: Si2                      11: Si2C                     12: Si3                     
 13: SiC                      14: SiO                      15: SiO2                    



Data-file

 C-O-Si                     See commentary below !                GTT Nov.1996
   3   1  15   7
 C                        O                        Si                      
      12.0110                  15.9994                  28.0860
   6   1   2   3   4   5   6
   1   1
 GAS                     
 IDMX 
 C                        
  1 2   1.0   0.0   0.0
  2000.0000      710457.00     -18.971944     -20.769400     -.27196000E-04
 0.00000000     0.00000000    
  6000.0000      711696.00     -28.661644     -19.489100     -.35773200E-03
 0.00000000     0.00000000    
 C2                       
  1 1   2.0   0.0   0.0
  6000.0000      826673.00      1.8085362     -30.685500     -.23765100E-02
 0.71128000E-07 -508774.00    
 C3                       
  1 1   3.0   0.0   0.0
  4000.0000      774485.00      130.77556     -49.887100     -.35584900E-02
 0.17642500E-06  602078.00    
 CO                       
  1 1   1.0   1.0   0.0
  3000.0000     -119348.00     -5.9053738     -28.409400     -.20501600E-02
 0.00000000      23012.000    
 CO2                      
  1 1   1.0   2.0   0.0
  3000.0000     -409930.00      89.365756     -44.141200     -.45187200E-02
 0.00000000      426768.00    
 O                        
  1 2   0.0   1.0   0.0
  2000.0000      243275.00     -21.813244     -20.874000     0.25104000E-04
 0.00000000     -48743.600    
  3000.0000      243168.00     -21.880544     -20.853100     0.00000000    
 0.00000000     0.00000000    
 O2                       
  1 2   0.0   2.0   0.0
  3000.0000     -9679.1000     -2.3147038     -29.957400     -.20920000E-02
 0.00000000      83680.000    
  6000.0000     -15637.800      29.763356     -34.045200     -.14204700E-02
 0.36958700E-07  2686130.0    
 O3                       
  1 1   0.0   3.0   0.0
  2273.0000      125910.00      67.380256     -44.346200     -.77968800E-02
 0.72452900E-06  430534.00    
 Si                       
  1 1   0.0   0.0   1.0
  3000.0000      445338.00     -36.090244     -19.815400     -.50208000E-03
 0.00000000     -100416.00    
 Si2                      
  1 1   0.0   0.0   2.0
  3000.0000      575592.00      43.897456     -40.120400     -.22572700E-02
 0.22872500E-06  328235.00    
 Si2C                     
  1 1   1.0   0.0   2.0
  6000.0000      517805.00      112.12056     -52.170300     -.31317200E-02
 0.52300000E-07  285767.00    
 Si3                      
  1 1   0.0   0.0   3.0
  3000.0000      616323.00      138.37556     -60.178500     -.79286800E-03
 0.00000000      243300.00    
 SiC                      
  1 1   1.0   0.0   1.0
  6000.0000      715014.00      25.751956     -37.229200     -.73220000E-03
 0.21617300E-07 -973408.00    
 SiO                      
  1 2   0.0   1.0   1.0
  2273.0000     -110346.00     -8.3075638     -29.823600     -.41191500E-02
 0.38004700E-06  103136.00    
  6000.0000     -130585.00      101.41956     -44.358800     0.14267400E-02
 -.62760000E-07  6301100.0    
 SiO2                     
  1 1   0.0   2.0   1.0
  6000.0000     -325105.00      154.83356     -56.157600     -.15187900E-02
 0.58576000E-07  604170.00    
 C                        
  1 3   1.0   0.0   0.0
  800.00000     -1153.5000     -12.583000      3.0258000     -.23742000E-01
 0.39214000E-05  22809.000    
  1900.0000     -12380.000      139.22000     -20.022000     -.24390000E-02
 0.19766000E-06  1066600.0    
  6000.0000     -17431.000      178.95000     -25.499000     0.98209000E-04
 -.15854000E-07  1897800.0    
 Si                       
  7 2   0.0   0.0   1.0
 0.00000000      18.819600    
  1685.0000      22.823720     0.38576480E-02 0.00000000     -353966.40    
  50208.000    
  3492.0000      27.196000     0.00000000     0.00000000     0.00000000    
 SiC                      
  1 1   1.0   0.0   1.0
  3259.0000     -91845.000      280.43000     -42.593100     -.41798200E-02
 0.21198900E-06  829687.00    
 SiO2(quartz)             
  4 3   0.0   2.0   1.0
  373.00000     -935388.53      536.02533     -80.011990     0.00000000    
 0.00000000      1773342.0    
 3 0.00000000       4.0 -961.10400       0.5 -81928064.      -2.0
  848.00000     -935486.57      537.07568     -80.011990     -.42200108E-02
 0.75354500E-05  1773342.0    
 3 -.50458704E-08   4.0 -961.10400       0.5 -81928064.      -2.0
  1744.2500     -933315.35      533.27853     -80.011990     0.00000000    
 0.00000000      1773342.0    
 3 0.00000000       4.0 -961.10400       0.5 -81928064.      -2.0
 SiO2(tridymite)          
  4 2   0.0   2.0   1.0
  390.15000     -946102.84      500.41936     -75.372670     -.91038535E-01
 0.20563620E-03  2979047.5    
 3 -.17418275E-06   4.0 0.00000000       0.5 -.15970769E+09  -2.0
  1991.2800     -944111.17      480.75284     -75.372670     0.00000000    
 0.00000000      2979047.5    
 3 0.00000000       4.0 0.00000000       0.5 -.15970769E+09  -2.0
 SiO2(cristobalite)       
  4 3   0.0   2.0   1.0
  535.15000     -926547.67      571.80290     -83.513600     -.10104998E-01
 0.20917698E-04  1227680.0    
 3 -.16237635E-07   4.0 -1498.7720       0.5 -46678699.      -2.0
  1995.9900     -924997.14      566.99971     -83.513600     0.00000000    
 0.00000000      1227680.0    
 3 0.00000000       4.0 -1498.7720       0.5 -46678699.      -2.0
  3000.0000     -961789.83      569.34943     -85.772000     0.00000000    
 0.00000000     0.00000000    
 3 0.00000000       4.0 0.00000000       0.5 0.00000000      -2.0
 SiO2(liquid)             
  4 2   0.0   2.0   1.0
  1995.9900     -915415.78      562.19940     -83.513600     0.00000000    
 0.00000000      1227680.0    
 3 0.00000000       4.0 -1498.7720       0.5 -46678699.      -2.0
  3000.0000     -952208.47      564.54913     -85.772000     0.00000000    
 0.00000000     0.00000000    
 3 0.00000000       4.0 0.00000000       0.5 0.00000000      -2.0
 #############################################################################
 
 Date           : Nov.1992
 Originator     : KH+GE
 Serial No      : COSI.DAT
 Quality Status : A
 ChemSage Vers. : 4.0
 
 Temperatures   : RT to 3500K
 Compositions   : All
 Applications   : Phase equilibria and thermodynamic properties.
 
                  This files serves as an example of input for several type
                  of Gibbs energy data of pure substances, e.g. simple
                  G-functions with several temperature ranges (Type 1), H-S-Cp
                  input with implicit phase transformation (Type 7), extended
                  G-functions with several temperature ranges (Type 4).
 
                  Note that this file is also used in conjunction with the
                  reactor definition file REACTOR.DAT for the simulation of
                  a silicon arc furnace.
 
                  See Handbook, pages 262 and 227 (REACTOR.DAT)
 Sources of data
 
 Unary          : THERDAS (90Spe); silicates from 85Ber
 Binary         : None
 
 References     : 85Ber Berman,R.G.; Brown,T.H.; Greenwood,H.J.: Atomic
                        Energy of Canada Limited, TR-377, 1985
                  90Spe Spencer,P.J.; Hack,K. : Swiss Materials 2,3a,
                         1990, p69
 
 ###########################################################################


ChemApp Programmer's Manual, Edition 3.6© GTT-Technologies, 2003