用动力学蒙特卡罗（Kinetic Monte Carlo，KMC）方法模拟客体分子单组分及双组分混合物在高硅沸石（Silicalite）分子筛中的扩散，与分子动力学（Molecular Dynamics，MD）方法的模拟结果及Maxwell-Stefan（M-S）方程计算对比说明KMC方法的合理性，而由真实的体系性质获得正确的跳跃频率值及合适的晶格模型是获得正确计算结果的关键，且一旦由单组分研究获得正确的跳跃频率值及晶格模型，便可直接移用至多组分体系的KMC模拟中。
Abstract
The present paper reports kinetic Monte Carlo (KMC) simulations of diffusion of single component and binary components in silicalite. Comparing the results with Molecular Dynamics (MD) simulation results and Maxwell-Stefan (M-S) formulation, it is demonstrated that the predictability of KMC is sensitive to the jump frequency and the reasonable simplified zeolite lattice. If the right jump frequency and the reasonable simplified zeolite lattice are obtained for single component, they can be directly used in simulation of a multicomponent system.
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参考文献
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