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Steady State Approximation on Constant‐Stepsized Computer Simulation
Author(s) -
Lee WeiMin,
Yeh ChuinTih
Publication year - 1980
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.198000025
Subject(s) - chemistry , constant (computer programming) , computation , decomposition , steady state (chemistry) , chemical reaction kinetics , limit (mathematics) , simple (philosophy) , mathematics , thermodynamics , statistical physics , mechanics , chemical kinetics , classical mechanics , mathematical analysis , kinetics , algorithm , physics , computer science , philosophy , organic chemistry , epistemology , programming language
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.