Histogram analysis as a method for determining the line tension by Monte-Carlo simulations

TL;DR

This paper introduces a Monte-Carlo histogram analysis method to determine line tension and interfacial tensions in three-phase contact regions, validated through simulations of a ternary fluid mixture.

Contribution

The paper presents a novel approach combining histogram analysis and finite-size scaling to measure line tension from Monte-Carlo simulations.

Findings

Histogram-based method accurately estimates line tension.

Results agree with theoretical expectations for the ternary fluid.

Finite-size scaling effectively extrapolates to infinite system size.

Abstract

A method is proposed for determining the line tension, which is the main physical characteristic of a three-phase contact region, by Monte-Carlo (MC) simulations. The key idea of the proposed method is that if a three-phase equilibrium involves a three-phase contact region, the probability distribution of states of a system as a function of two order parameters depends not only on the surface tension, but also on the line tension. This probability distribution can be obtained as a normalized histogram by appropriate MC simulations, so one can use the combination of histogram analysis and finite-size scaling to study the properties of a three phase contact region. Every histogram and results extracted therefrom will depend on the size of the simulated system. Carrying out MC simulations for a series of system sizes and extrapolating the results, obtained from the corresponding series of histograms, to infinite size, one can determine the line tension of the three phase contact region and the interfacial tensions of all three interfaces (and hence the contact angles) in an infinite system. To illustrate the proposed method, it is applied to the three-dimensional ternary fluid mixture, in which molecular pairs of like species do not interact whereas those of unlike species interact as hard spheres. The simulated results are in agreement with expectations.