Predicting transport properties of simple fluids using an extended FMSA model and a Mode-Coupling Theory

Abstract

A mode-coupling approach proposed by Egorov (J. Chem. Phys. 119 (2003) 4798‑4810 and J. Chem. Phys. 128 (2008) 144508) and combined with the first-order mean spherical approximation (FMSA) of Tang and Lu (J. Chem. Phys. 99 (1993) 9828‑9835) extended by an analytical SEXP approximation has been systematically tested for the prediction of transport properties (shear viscosity and self-diffusion coefficient) of simple fluids (interacting with various Mie n-6 potentials where n ranging from 9 to 24). Calculations were performed over a the full range of fluid density ($0<{\rho }^{*}<1$) and in a wide domain of temperature ($1<T^{*}<4$). As a conclusion of this work, this purely predictive model (no adjustable parameters) is favorably compared with the molecular dynamics data related to a large variety of simple spherical molecules and has successfully predicted the shear viscosity and self-diffusion coefficient of the real noble fluids Ne, Ar, Kr and Xe using ab initio pair potentials.