Automated comparison of chemical kinetic mechanisms

S. Rolland; J. M. Simmie

Automated comparison of chemical kinetic mechanisms

S. Rolland, J. M. Simmie

Cellular & Molecular Medicine

University of Galway

Research output: Contribution to conference (Published) › Paper › peer-review

Abstract

Detailed chemical kinetic mechanisms are routinely used to describe at the molecular level the transformation of reactants into products, e.g., combustion of CH₄ in air. Modelers are now putting together much bigger mechanisms, containing a very large number of species involved in exceedingly many reactions. A discussion on the automated comparison of chemical kinetic mechanisms covers the CHEMClean 2 and CHEMDiffs 2 Visual Basic applications; the CHEMThermo, which is an automatic comparator of thermodynamic data; and CHEMRev, which computes the reverse rate constant. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).

Original language	English
Pages	43
Number of pages	1
Publication status	Published - 2004
Event	30th International Symposium on Combustion, Abstracts of Works-in-Progress Poster Presentations - Chicago, IL, United States Duration: 25 Jul 2004 → 30 Jul 2004

Conference

Conference	30th International Symposium on Combustion, Abstracts of Works-in-Progress Poster Presentations
Country/Territory	United States
City	Chicago, IL
Period	25/07/04 → 30/07/04

Cite this

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title = "Automated comparison of chemical kinetic mechanisms",

abstract = "Detailed chemical kinetic mechanisms are routinely used to describe at the molecular level the transformation of reactants into products, e.g., combustion of CH4 in air. Modelers are now putting together much bigger mechanisms, containing a very large number of species involved in exceedingly many reactions. A discussion on the automated comparison of chemical kinetic mechanisms covers the CHEMClean 2 and CHEMDiffs 2 Visual Basic applications; the CHEMThermo, which is an automatic comparator of thermodynamic data; and CHEMRev, which computes the reverse rate constant. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).",

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year = "2004",

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AU - Rolland, S.

AU - Simmie, J. M.

PY - 2004

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N2 - Detailed chemical kinetic mechanisms are routinely used to describe at the molecular level the transformation of reactants into products, e.g., combustion of CH4 in air. Modelers are now putting together much bigger mechanisms, containing a very large number of species involved in exceedingly many reactions. A discussion on the automated comparison of chemical kinetic mechanisms covers the CHEMClean 2 and CHEMDiffs 2 Visual Basic applications; the CHEMThermo, which is an automatic comparator of thermodynamic data; and CHEMRev, which computes the reverse rate constant. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).

AB - Detailed chemical kinetic mechanisms are routinely used to describe at the molecular level the transformation of reactants into products, e.g., combustion of CH4 in air. Modelers are now putting together much bigger mechanisms, containing a very large number of species involved in exceedingly many reactions. A discussion on the automated comparison of chemical kinetic mechanisms covers the CHEMClean 2 and CHEMDiffs 2 Visual Basic applications; the CHEMThermo, which is an automatic comparator of thermodynamic data; and CHEMRev, which computes the reverse rate constant. This is an abstract of a paper presented at the 30th International Symposium on Combustion (Chicago, IL 7/25-30/2004).

UR - https://www.scopus.com/pages/publications/10644285771

M3 - Paper

AN - SCOPUS:10644285771

SP - 43

T2 - 30th International Symposium on Combustion, Abstracts of Works-in-Progress Poster Presentations

Y2 - 25 July 2004 through 30 July 2004

ER -

Automated comparison of chemical kinetic mechanisms

Abstract

Conference

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