LPTMS, CNRS and Université Paris-Sud, UMR8626, Bat. 100, 91405 Orsay, France.
J Chem Phys. 2012 Aug 7;137(5):054107. doi: 10.1063/1.4737928.
We put forward a simple procedure for extracting dynamical information from Monte Carlo simulations, by appropriate matching of the short-time diffusion tensor with its infinite-dilution limit counterpart, which is supposed to be known. This approach--discarding hydrodynamics interactions--first allows us to improve the efficiency of previous dynamic Monte Carlo algorithms for spherical Brownian particles. In the second step, we address the case of anisotropic colloids with orientational degrees of freedom. As an illustration, we present a detailed study of the dynamics of thin platelets, with emphasis on long-time diffusion and orientational correlations.
我们提出了一种从蒙特卡罗模拟中提取动力学信息的简单方法,通过适当匹配短时间扩散张量与其无限稀释极限对应物,我们假设后者是已知的。这种方法——忽略流体力学相互作用——首先允许我们提高以前用于球形布朗粒子的动态蒙特卡罗算法的效率。在第二步中,我们解决具有各向异性胶体的情况。作为说明,我们详细研究了薄片状颗粒的动力学,重点是长时间扩散和各向关联。