Chem. J. Chinese Universities ›› 1988, Vol. 9 ›› Issue (9): 921.

• Articles • Previous Articles     Next Articles

Monte-Carlo Algorithm for Computer Simulation of Homogeneous Chemical Reaction Systems

Liang Yizeng, Yu Ruqin   

  1. Department of Chemistry and Chemical Engineering, Hunan University, Changsha
  • Received:1987-01-14 Online:1988-09-24 Published:1988-09-24

Abstract: The computer simulationt of homogeneous chemical reaction systems including oscillating reaction systems has been investigated in terms of the collision theory of reaction rate and the principle of independence of coexisting chemical reaction. In a systematic discussion of the Monte-Carlo simulation problem,emphasis was given to the connection between the branching reaction in simulation and the number of available collisions, as well as the connection between the computer time and real reaction time. Asimple algorithm applicable to simulation of various kinds of homogeneous chemical reactions has been worked out, and was successfully used for the investigation of mechanism of chemically oscillating reactions.

Key words: Monte-Carlo simulation, Chemically oscillting reaction, Chemical kinetics

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