The excess characteristics of binary Lennard-Jones systems calculated by integral equation theory for partial distribution functions

Research paper by A. A. Tarzimanov, A. V. Klinov, A. V. Malygin, A. A. Nurgalieva

Indexed on: 01 Jan '08Published on: 01 Jan '08Published in: Russian Journal of Physical Chemistry A


The excess properties of Lennard-Jones systems were studied using the Ornstein-Zernike equation and integral equation theory for partial distribution functions. The calculation results are presented and the behavior of excess functions (internal energy, enthalpy, and isochoric heat capacity) is analyzed. The calculations were performed for liquid mixtures in the sub-and supercritical states whose components differed in the size of molecules, σ1/σ2 = 1–4, and attraction energy, ɛ1/ɛ2 = 1–4.