García Daza Fabián A, Cuetos Alejandro, Patti Alessandro
Department of Chemical Engineering and Analytical Science, The University of Manchester, Manchester M13 9PL, United Kingdom.
Department of Physical, Chemical and Natural Systems, Pablo de Olavide University, 41013 Sevilla, Spain.
Phys Rev E. 2020 Jul;102(1-1):013302. doi: 10.1103/PhysRevE.102.013302.
The dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian dynamics or molecular dynamics simulation, DMC is applicable to systems of spherical and/or anisotropic particles and to equilibrium or out-of-equilibrium processes. In this work, we present a theoretical and methodological framework to extend DMC to the study of heterogeneous systems, where the presence of an interface between coexisting phases introduces an additional element of complexity in determining the dynamic properties. In particular, we simulate a Lennard-Jones fluid at the liquid-vapor equilibrium and determine the diffusion coefficients in the bulk of each phase and across the interface. To test the validity of our DMC results, we also perform Brownian Dynamics simulations and unveil an excellent quantitative agreement between the two simulation techniques.
动态蒙特卡罗（DMC）方法是一种成熟的分子模拟技术，用于分析胶体悬浮液中的动力学。作为布朗动力学或分子动力学模拟的优秀替代方法，DMC适用于球形和/或各向异性粒子系统以及平衡或非平衡过程。在这项工作中，我们提出了一个理论和方法框架，将DMC扩展到非均相系统的研究中，其中共存相之间界面的存在在确定动力学性质时引入了额外的复杂性。特别是，我们模拟了处于液-气平衡的 Lennard-Jones 流体，并确定了每个相主体以及跨界面的扩散系数。为了检验我们DMC结果的有效性，我们还进行了布朗动力学模拟，并揭示了这两种模拟技术之间出色的定量一致性。
