Dynamic Monte Carlo simulations of inhomogeneous colloidal suspensions.,Physical Review E

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Dynamic Monte Carlo simulations of inhomogeneous colloidal suspensions.
Physical Review E ( IF 2.2 ) Pub Date : 2020-07-06 , DOI: 10.1103/physreve.102.013302
Fabián A García Daza ₁ , Alejandro Cuetos ₂ , Alessandro Patti ₁

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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.

中文翻译：

不均匀胶体悬浮液的动态蒙特卡洛模拟。

动态蒙特卡洛（DMC）方法是一种成熟的分子模拟技术，用于分析胶体悬浮液的动力学。DMC是布朗动力学或分子动力学模拟的绝佳替代品，适用于球形和/或各向异性颗粒的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，以将DMC扩展到异构系统的研究中，其中共存相之间的接口的存在在确定动态特性方面引入了额外的复杂性。特别是，我们在液汽平衡状态下模拟了Lennard-Jones流体，并确定了每个相的大部分以及整个界面的扩散系数。为了测试我们DMC结果的有效性，

更新日期：2020-07-07

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