Evaluating the Surface Tension Using Grand Canonical Transition Matrix Monte Carlo and Finite-Size Scaling

TL;DR

This paper introduces a new Monte Carlo-based method using transition probabilities and finite-size scaling to accurately determine the surface tension of fluids across the entire liquid-vapor coexistence region.

Contribution

It presents a novel approach combining grand canonical transition matrix Monte Carlo and finite-size scaling for surface tension calculation.

Findings

Accurate surface tension values for Lennard-Jones fluid from triple point to critical point.

Method applicable to entire liquid-vapor coexistence region.

Demonstrates effectiveness of transition probability-based coexistence property determination.

Abstract

This letter describes a novel approach for determining the surface tension of a model system that is applicable over the entire liquid-vapor coexistence region. At the heart of the method is a new technique for determining coexistence properties that utilizes transition probabilities of attempted Monte Carlo moves during a grand canonical simulation. Finite-size scaling techniques are implemented to determine the infinite system surface tension from a series of finite-size simulations. To demonstrate the new method, the surface tension of the Lennard-Jones fluid is determined at temperatures ranging from the triple point to the critical point.