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,βNMRD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.
A new Cellular automaton model for the bicatalytic CO + O-2 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-a as variable to determine the optimum configuration for a series of a's occupation from 1/9 to 8/9(3 x 3 lattice as unit) and from 1/16 to 15/16(4 x 4 lattice as unit).
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2002年第2期137-141,共5页
Acta Physico-Chimica Sinica