Long range corrections to mixture properties of inhomogeneous systems

摘要

The Euler forward difference scheme applied to derive expressions for the long range corrections (LRC) to configurational energy, normal pressure, surface tension, and chemical potential of single-component inhomogeneous systems is extended to these properties of mixtures. The obtained expressions contain two parts and are consistent in their forms with those for pure fluids. Analytical expressions are also obtained for the first part when the Lennard-Jones potential is adopted in the evaluation. Simulations are carried out for four model binary mixtures (epsilon(11) = epsilon(22) = 1.0, epsilon(12) = 0.75, sigma(11) = sigma(12) = sigma(22) = 1.0, and P* = 0.068, at T* = 1.15 and one composition; epsilon(11) = 1.0, epsilon(22) = 0.597, epsilon(12) = 0.773, sigma(11) = 1.0, sigma(12) = 0.884, and sigma(22) = 0.768, at T* = 0.928 and three compositions) and mixtures of argon and krypton with epsilon(Ar)/k = 119.8 K, epsilon(Kr)/k = 163.1 K, sigma(Ar) = 3.405 Angstrom, and sigma(Kr) = 3.63 Angstrom, at T = 119.8 K and three compositions. Comparisons of simulated results with these reported in the literature verify the applicability of the extension. (C) 1998 American Institute of Physics. [References: 18]