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

Jeffrey R. Errington

doi:10.1103/physreve.67.012102

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

Jeffrey R. Errington

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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.

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Jeffrey R. Errington. 2002-08-13. Evaluating the Surface Tension Using Grand Canonical Transition Matrix Monte Carlo and Finite-Size Scaling. https://doi.org/10.1103/physreve.67.012102

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