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

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.