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

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 (NO x ) formation, in a stirred reactor and selective non-catalytic reduction of NO x in coal combustion flue gas.