Software Note OPTKIN - Mechanistic Modeling by Kinetic and Thermodynamic Parameter Optimization

Computers and Chemistry

Volumn 22, Issue 5, 1998, Pages 413-417

  Huybrechts, G ^a   Van Assche, G ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

Optimization; Rate constants; Reaction mechanism; Sensitivity analysis; Simulation; Thermodynamic properties

Indexed keywords

EID: 0001138072     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(98)00002-3     Document Type: Article

References (12)

1. Benson, S. W. and Weissman, M. (1980) Int. J. Chem. Kinet. 12, 403.
2. Dainton, F. S. and Ivin, K. J. (1950) Trans. Farad. Soc. 46, 295.
3. Gottwald, B. A. and Wanner, G. (1981) Computing 26, 355.
4. Gottwald, B. A. and Wanner, G. (1982) Simulation 37, 169.
5. Huybrechts G. (1993) OPTKIN - A Program for Mechanistic Modeling of Reactions by Kinetic and Thermodynamic Parameter Optimization. Vrije Universiteit Brussel, Belgium.
6. Huybrechts, G., Narmon, M. and Van Mele, B. (1996a) Int. J. Chem. Kinet. 28, 27.
7. Huybrechts, G., Theys, J. and Van Mele, B. (1996b) Int. J. Chem. Kinet. 28, 755.
8. Huybrechts G., Turányi T. & Merdjan S. (1993) OPTDAT - Creation of a Data file for OPTKIN. Vrije Universiteit Brussel, Belgium.
9. Huybrechts G. & Van Assche G. (1993) OPTKIN - A Program for Mechanistic Modeling of Reactions by Kinetic and Thermodynamic Parameter Optimization: User's Manual. Vrije Universiteit Brussel, Belgium.
10. Turányi, T. (1990) Computers Chem. 14(3), 253.
11. VA05 (1969), Harwell Subroutine Library, Release 11 (1993), AEA Technology, England.
12. White, M. L. and Kuntz, R. R. (1973) Int. J. Chem. Kinet. 5, 187.