Parameterization of reaction mechanisms using orthonormal polynomials

Research output: Contribution to journalArticle

100 Citations (Scopus)

Abstract

Recent methods for mechanism reduction convert large detailed chemical reaction mechanisms into small systems of differential or differential-algebraic equations. A possible further step is the parameterization of reaction mechanisms, i.e. the description of chemical kinetics by explicit functions, obtained by numerical fitting to the numerical solution of differential equations. A new parameterization procedure, based on orthonormal polynomials, is described which is well applicable for fitting high-order polynomials having few effective parameters. A program is provided for the generation of multivariate Horner equations. The method is illustrated by the parameterization of a recent version of the Oregonator, a skeleton model of the oscillating Belousov-Zhabotinsky reaction.

Original languageEnglish
Pages (from-to)45-54
Number of pages10
JournalComputers and Chemistry
Volume18
Issue number1
DOIs
Publication statusPublished - 1994

Fingerprint

Orthonormal Polynomials
Reaction Mechanism
Parameterization
Polynomials
Differential equations
Chemical Kinetics
Algebraic Differential Equations
Skeleton
Chemical Reaction
Reaction kinetics
Convert
Chemical reactions
Numerical Solution
Higher Order
Differential equation
Polynomial
Model

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Applied Microbiology and Biotechnology

Cite this

Parameterization of reaction mechanisms using orthonormal polynomials. / Turányi, T.

In: Computers and Chemistry, Vol. 18, No. 1, 1994, p. 45-54.

Research output: Contribution to journalArticle

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