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:
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
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 ###########################################################################
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