3.9: TQMODL | ![]() | ![]() | ![]() | ![]() | ![]() | ![]() | ![]() |
TOC | Group 2 | TQGNP | TQNOP | Group 3 | A-Z | Group 2 |
Use TQMODL to get the model name for a phase
Added for ChemApp version 1.1.3
FORTRAN: CALL TQMODL(INDEXP,NAME,NOERR)
C: tqmodl(indexp,name,&noerr)
;
Pascal: tqmodl(indexp,name,noerr)
;
Basic: Call tqmodl(indexp,name,noerr)
Name | Type | Value set on call or returned |
INDEXP | INTEGER | Set to the index number for a phase |
NAME | CHARACTER | Returns the model name (see Table 9) |
NOERR | INTEGER | Returns an error number |
TQMODL returns the model name of the phase INDEXP. If the phase INDEXP is not a mixture phase, the string 'PURE' is returned in variable NAME. Table 9 contains a list of all possible model names.
See TQINP
Table 9: Identifiers of phase model names as returned by TQMODL. An 'M' as 5th character is added if magnetic contributions are considered (not valid for models marked with an asterisk(*)).
Condensed phase models |
|
PURE* | Stoichiometric condensed phase |
IDMX* | Ideal mixing |
RKMP | Redlich-Kister-Muggianu polynomial |
QKTO | General polynomial Kohler/Toop formalism |
SUBL | Compound energy formalism |
SUBO* | Two-sublattice order/disorder formalism |
SUBS* | Species chemical potential/bond energy formalism |
SUBI* | Two-sublattice ionic formalism |
SUBM | Two-sublattice equivalent fraction formalism |
SUBE | Extended compound energy formalism |
BDEF* | Binary defect formalism |
QUSL | Two-sublattice equivalent fraction formalism as a polynomial |
QGTS | Guts formalism |
GAYE* | Gaye-Kapoor-Frohberg cell formalism with or without non-oxidic solutes |
QUAS* | Modified quasichemical formalism |
QSOL* | Modified quasichemical formalism with nonoxidic solutes |
SUBG | Quadruplet quasichemical model |
HOCH | Hoch-Arpshofen formalism |
WAGN | Unified interaction parameter formalism |
Aqueous models |
|
IDWZ* | Ideal aqueous mixing |
IDDZ* | Davies formalism |
PITZ* | Pitzer formalism |
PIWZ* | Pitzer formalism without E-theta and E-theta' |
HELZ* | Revised Helgeson-Kirkham-Flowers formalism |
HTSZ* | Helgeson-Tanger-Shock formalism (ideal) |
HTWZ* | Helgeson-Tanger-Shock formalism (Debye-Hückel) |
HTDZ* | Helgeson-Tanger-Shock formalism (Davies) |
PIHZ* | Helgeson-Tanger-Shock formalism (Pitzer) |
SITZ* | Specific ion-interaction formalism |
Gaseous models |
|
IDVT* | Virial equation with Tsonopoulos second virial
coefficient correlation |
IDBS* | C-H-O-S-N-Ar superfluid formalism |
User-defined models |
|
USP? | Nonaqueous model with excess partial Gibbs energies supplied by user |
US?Z* | Aqueous model with excess partial Gibbs energies supplied by user |
USX? | Model with partial derivatives dG/dx supplied by user |
USG?* | Gaseous model with second virial coefficients supplied by user |
ChemApp Programmer's Manual, Edition 3.6 | © GTT-Technologies, 2003 |