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Coarse-grained Simulations of Chemical Oscillation in Lattice Brusselator System
Ting Rao,Zhen Zhang,Zhong-huai Hou*,Hou-wen Xin
Author NameAffiliationE-mail
Ting Rao Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Zhen Zhang Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Zhong-huai Hou* Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, ChinaHefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China hzhlj@ustc.edu.cn 
Hou-wen Xin Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Abstract:
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 from the trimolecular reaction in this nonlinear system. By proper incorporating such boundary effects, thus introduce the so-called 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.
Key words:  Chemical oscillation, Coarse-grained, Kinetic Monte Carlo
FundProject:
网格上布鲁塞尔体系化学振荡的粗粒化模拟
饶汀,张珍,侯中怀*,辛厚文
摘要:
将一种有效的粗粒化的动力学蒙特卡罗(KMC)方法用于加速模拟二维格气布鲁塞尔体系中的振荡行为.这种方法是将微观网格合并得到粗粒化的网格,并在该粗粒化网格上按粗粒化的反应速率执行KMC,即粗粒化的KMC.数值结果表明,由于非线性三分子反应导致的相邻元胞之间的关联是不能忽略的.通过正确的考虑这一边界效应,引入了所谓的b-LMF方法.大量的数据表明,只要体系的扩散系数不是很小,b-LMF方法能够很好的重现体系的振荡行为.另外,发现该方法所得的结果与KMC的偏离在合适的粗粒化尺度下存在一个接近于0的极小值,这一粗
关键词:  化学振荡,粗粒化,动力学蒙特卡罗
DOI:10.1088/1674-0068/24/04/425-433
分类号: