Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

F. Goujon (1) , Bruno Bêche (2) , P. Malfreyt (1) , Aziz Ghoufi (2)

1 ICCF - Institut de Chimie de Clermont-Ferrand
2 IPR - Institut de Physique de Rennes

In this work, we implement for the first time the radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The efficiency of this method is then evaluated through the calculation of surface tension and coexisting properties. We show that the inclusion of tail corrections during the course of the Monte Carlo simulation impacts the coexisting and the interfacial properties. We establish that the long range corrections to the surface tension are the same order of magnitude as those obtained from planar interface. We show that the slab-based tail method does not amend the localization of the Gibbs equimolar dividing surface. Additionally, a non-monotonic behavior of surface tension is exhibited as a function of the radius of the equimolar dividing surface. © 2018 Author(s).

Domains: Physics [physics]

F. Goujon, Bruno Bêche, P. Malfreyt, Aziz Ghoufi. Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. Journal of Chemical Physics, 2018, 148 (9), pp.094702. ⟨10.1063/1.5020529⟩. ⟨hal-01739982⟩