Dynamic Monte Carlo Simulations of Inhomogeneous Colloidal Suspensions

TL;DR

This paper extends the Dynamic Monte Carlo method to heterogeneous colloidal systems with interfaces, demonstrating its effectiveness by comparing results with Brownian Dynamics in a Lennard-Jones fluid.

Contribution

The authors develop a theoretical framework to apply DMC to inhomogeneous systems with interfaces, enabling accurate dynamic property analysis in complex colloidal suspensions.

Findings

DMC accurately predicts diffusion coefficients in heterogeneous systems.

Excellent agreement between DMC and Brownian Dynamics results.

Framework extends DMC applicability to out-of-equilibrium and anisotropic systems.

Abstract

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.