Chemical sensitivity analysis theory with applications to molecular dynamics and kinetics

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Abstract

This paper presents an overview of sensitivity analysis theory for application to chemical problems. The generality of the concept is emphasized with illustrative examples from molecular collision dynamics and chemical kinetics. The article aims to bring sensitivity concepts to the attenton of the chemical community, and in this regard, the paper does not cover extensive algorithmic details which are available in the cited literature. It is shown that sensitivity methods have wide application in fundamental as well as practical problems in numerical modelling and the theory can quantitatively address a host of physical and chemical questions heretofore difficult to treat.

Original languageEnglish (US)
Pages (from-to)167-180
Number of pages14
JournalComputers and Chemistry
Volume5
Issue number4
DOIs
StatePublished - 1981

All Science Journal Classification (ASJC) codes

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

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