OPTKIN - MECHANISTIC MODELING BY KINETIC AND THERMODYNAMIC PARAMETER OPTIMIZATION

Authors
HUYBRECHTS G VANASSCHE G
Citation
G. Huybrechts et G. Vanassche, OPTKIN - MECHANISTIC MODELING BY KINETIC AND THERMODYNAMIC PARAMETER OPTIMIZATION, Computers & chemistry, 22(5), 1998, pp. 413-417
Citations number
11
Categorie Soggetti
Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
22
Issue
5
Year of publication
1998
Pages
413 - 417
Database
ISI
SICI code
0097-8485(1998)22:5<413:O-MMBK>2.0.ZU;2-A
Abstract
A program package OPTKIN is presented for the user-friendly developmen t and analysis of complex reaction mechanisms on personal computers. O PTKIN can (1) simulate the evolution with time of the composition of a reaction mixture,(2) optimize rate parameters and/or thermodynamic pr operties, (3) search for redundant reaction steps, and (4) perform sen sitivity analyses. (C) 1998 Elsevier Science Ltd. All rights reserved.