物理化学学报 >> 2002, Vol. 18 >> Issue (02): 137-141.doi: 10.3866/PKU.WHXB20020209

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双催化剂对A-B2类反应的最优构象

贺明峰;康雯;冯涛;韩小军   

  1. 大连理工大学应用数学系,大连　116023
  • 收稿日期:2001-07-24 修回日期:2001-10-30 发布日期:2002-02-15
  • 通讯作者: 贺明峰 E-mail:mingfeng-he@263.net

Optimum Configuration of Bicatalysts for A-B2 Reactions

He Ming-Feng;Kang Zhe-Wen;Feng Tao;Han Xiao-Jun   

  1. Department of Applied Mathematics,Dalian University of Technology,Dalian　116023
  • Received:2001-07-24 Revised:2001-10-30 Published:2002-02-15
  • Contact: He Ming-Feng E-mail:mingfeng-he@263.net

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摘要： 在平面网格上将两个相邻格点定义为一个“超结构”，并在此基础上给出了一种新的元胞自动机模型用于模拟CO在α,β NMRD双催化剂表面的氧化反应.这里反应只在同一个超结构内发生，并以演化几率为参数，来控制超结构内反应物的反应过程.在模拟中，以平均反应速率最大对应的构象为最优构象,给出了以3×3网格为晶胞，α所占比例为1/9～8/9，及以4×4网格为晶胞α所占比例为1/16～15/16时的一系列α,β双催化剂的最优构象.

关键词: 元胞自动机, 双催化剂, 模拟, 最优构象

Abstract: A new Cellular automaton model for the bicatalytic CO＋O2 surface reaction is introduced by means of building oriented two-pointed "superstructure" in lattice.Reactions can only happen in superstructures. 　　We use reaction probability as variable to control reactions in superstructures.We use rate-per-α as variable to determine the optimum configuration for a series of α′s occupation from 1/9 to 8/9(3×3 lattice as unit) and from 1/16 to 15/16(4×4 lattice as unit).

Key words: Cellular automaton, Bicatalyst, Simulation, Optimum configuration