Coarse-grained Simulations of Chemical Oscillation in Lattice Brusselator System  

网格上布鲁塞尔体系化学振荡的粗粒化模拟

作　　者：饶汀[1] 张珍[1] 侯中怀[1,2] 辛厚文[1] 

机构地区：[1]中国科学技术大学化学物理系,合肥230026 [2]中国科学技术大学合肥微尺度科学国家实验室,合肥230026

出　　处：《Chinese Journal of Chemical Physics》2011年第4期425-433,I0003,I0004,共11页化学物理学报（英文）

摘　　要：The oscillation behavior of a two-dimension lattice-gas Brusselator model was investigated. We have adopted a coarse-grained kinetic Monte Carlo （CG-KMC） procedure, where m×m microscopic lattice sites are grouped together to form a CG cell, upon which CG processes take place with well-defined CG rates. Such a CG approach almost fails if the CG rates are obtained by a simple local mean field （s-LMF） approximation, due to the ignorance of correlation among adjcent cells resulting fl＇om the trimolecular reaction in this nonlinear system. By proper incorporating such boundary effects, thus introduce the so-cMled b-LMF CG approach. Extensive numerical simulations demonstrate that the b-LMF method can reproduce the oscillation behavior of the system quite well, given that the diffusion constant is not too small. In addition, the deviation from the KMC results reaches a nearly zero minimum level at an intermediate cell size, which lies in between the effective diffusion length and the minimal size required to sustain a well-defined temporal oscillation.

关 键 词：Chemical oscillation COARSE-GRAINED Kinetic Monte Carlo 

分 类 号：O[理学]