- 作者: 李維銘; 葉君棣
- 作者服務機構: Institute of Chemistry National TsingHua University, Hsinchu, Taiwan 300
- 中文摘要: Constant-stepsized computer simulation of chemical reactions gives unreasonable results when the accepted stepsize exceeds a limit. The maximum permitted stepsize is found as the lifetime of the most reactive intermediate in the mechanism from mathematical derivations on simple reaction models. Steady state approximation on this reactive intermediate may relieve this limitation and save computer’s computation time. This approximation method has been satisfactorily applied to the simulation of the thermal decomposition of methane.
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