A computational problem solving environment for creating and testing reduced chemical kinetic mechanisms

  • Authors:

  • Christopher J. Montgomery;David A. Swensen;Tyson V. Harding;Marc A. Cremer;Michael J. Bockelie

  • Affiliations:

  • Reaction Engineering International, 77 West 200 South, Suite #210, Salt Lake City, UT;Reaction Engineering International, 77 West 200 South, Suite #210, Salt Lake City, UT;Reaction Engineering International, 77 West 200 South, Suite #210, Salt Lake City, UT;Reaction Engineering International, 77 West 200 South, Suite #210, Salt Lake City, UT;Reaction Engineering International, 77 West 200 South, Suite #210, Salt Lake City, UT

  • Venue:
  • Advances in Engineering Software
  • Year:
  • 2002

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Abstract

This paper describes software called computer assisted reduced mechanism problem solving environment (CARM-PSE) that gives the engineer the ability to rapidly set up, run and examine large numbers of problems comparing detailed and reduced (approximate) chemistry. CARM-PSE integrates the automatic chemical mechanism reduction code CARM and the codes that simulate perfectly stirred reactors and plug flow reactors into a user-friendly computational environment. CARM-PSE gives the combustion engineer the ability to easily test chemical approximations over many hundreds of combinations of inputs in a multidimensional parameter space. This tool allows combustion chemistry approximations to be validated and characterized with a thoroughness that was not feasible before. The demonstration problems compare detailed and reduced chemical kinetic calculations for methane-air combustion, including nitrogen oxide (NOx) formation, in a stirred reactor and selective non-catalytic reduction of NOx in coal combustion flue gas.