Evaluating surface tension using grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling.
This Brief Report describes an 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 technique for determining coexistence properties that utilize 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 method, the surface tension of the Lennard-Jones fluid is determined at temperatures ranging from the triple point to the critical point.
Errington
Jeffrey R
JR
Department of Chemical Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA. jerring@buffalo.edu