论文标题
不均匀胶体悬浮液的动态蒙特卡洛模拟
Dynamic Monte Carlo Simulations of Inhomogeneous Colloidal Suspensions
论文作者
论文摘要
动态蒙特卡洛（DMC）方法是一种已建立的分子模拟技术，用于分析胶体悬浮液中的动力学。 DMC是布朗动力学或分子动力学模拟的绝佳替代方法，适用于球形和/或各向异性颗粒系统以及平衡或平衡过程。在这项工作中，我们提出了一个理论和方法论框架，将DMC扩展到了异质系统的研究，在此过程中，共存阶段之间的界面存在在确定动态特性时引入了复杂性的附加元素。特别是，我们模拟了液体蒸气平衡处的Lennard-Jones流体，并确定每个相大部分和界面的扩散系数。为了测试DMC结果的有效性，我们还进行了布朗动力学模拟，并在两种仿真技术之间揭示了出色的定量一致性。
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.
