An Efficient Chemical Kinetics Solver Using High Dimensional Model Representation

Jeffrey A. Shorter, Precila C. Ip, Herschel Albert Rabitz

Research output: Contribution to journalArticlepeer-review

101 Scopus citations

Abstract

A high dimensional model representation (HDMR) technique is introduced to capture the input - output behavior of chemical kinetic models. The HDMR expresses the output chemical species concentrations as a rapidly convergent hierarchical correlated function expansion in the input variables. In this paper, the input variables are taken as the species concentrations at time ti and the output is the concentrations at time ti, + δ, where δ can be much larger than conventional integration time steps. A specially designed set of model runs is performed to determine the correlated functions making up the HDMR. The resultant HDMR can be used to (i) identify the key input variables acting independently or cooperatively on the output, and (ii) create a high speed fully equivalent operational model (FEOM) serving to replace the original kinetic model and its differential equation solver. A demonstration of the HDMR technique is presented for stratospheric chemical kinetics. The FEOM proved to give accurate and stable chemical concentrations out to long times of many years. In addition, the FEOM was found to be orders of magnitude faster than a conventional stiff equation solver. This computational acceleration should have significance in many chemical kinetic applications.

Original languageEnglish (US)
Pages (from-to)7192-7198
Number of pages7
JournalJournal of Physical Chemistry A
Volume103
Issue number36
DOIs
StatePublished - Sep 9 1999

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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