Equivalence of on-Lattice Stochastic Chemical Kinetics with the Well-Mixed Chemical Master Equation in the Limit of Fast Diffusion.
Equivalence of on-Lattice Stochastic Chemical Kinetics with the Well-Mixed Chemical Master Equation in the Limit of Fast Diffusion.
复制标题
晶格上随机化学动力学与快速扩散极限下良好混合化学主方程的等价。
DOI：
10.1016/j.compchemeng.2011.05.008
复制
发表时间：
2011
影响因子：
4.3
通讯作者：
Vlachos,DionisiosG
中科院分区：
文献类型：
--
作者：
Stamatakis,Michail;Vlachos,DionisiosG
基于格子和混合的随机化学动力学描述在文献中得到了广泛的应用。分别用吉莱斯皮随机模拟算法和格点动力学蒙特卡罗算法实现了相应的随机过程。然而，这两个框架仍然互不关联。我们证明了这些框架的等价性，从而随机晶格动力学减少到有效的混合动力学在快速扩散的限制。在后者中，晶格结构隐含地出现，因为双分子反应的集总速率取决于晶格上一个位点的邻居的数量。此外，我们提出了一个映射之间的随机倾向和确定性率的混合良好的容器和晶格动力学，说明了层次结构的模型和关键参数，使模型简化。
Well-mixed and lattice-based descriptions of stochastic chemical kinetics have been extensively used in the literature. Realizations of the corresponding stochastic processes are obtained by the Gillespie stochastic simulation algorithm and lattice kinetic Monte Carlo algorithms, respectively. However, the two frameworks have remained disconnected. We show the equivalence of these frameworks whereby the stochastic lattice kinetics reduces to effective well-mixed kinetics in the limit of fast diffusion. In the latter, the lattice structure appears implicitly, as the lumped rate of bimolecular reactions depends on the number of neighbors of a site on the lattice. Moreover, we propose a mapping between the stochastic propensities and the deterministic rates of the well-mixed vessel and lattice dynamics that illustrates the hierarchy of models and the key parameters that enable model reduction.