Software Note: OPTKIN - mechanistic modeling by kinetic and thermodynamic parameter optimization

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Abstract

A program package OPTKIN is presented for the user-friendly development and analysis of complex reaction mechanisms on personal computers. OPTKIN can (1) simulate the evolution with time of the composition of a reaction mixture, (2) optimize rate parameters and/or thermodynamic properties, (3) search for redundant reaction steps, and (4) perform sensitivity analyses.
Original languageEnglish
Pages (from-to)413-417
Number of pages5
JournalComputers & Chemistry
Volume22
Issue number5
Publication statusPublished - 1998

Bibliographical note

Computers & Chemistry 22(5) (1998) 413-417.

Keywords

  • chemical kinetics
  • software
  • simulation
  • optimization
  • reaction Mechanisms

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