Computation of the transport coefficients of dense fluid neon, argon, krypton and xenon by molecular dynamics

Abstract

Molecular dynamics is used to compute the transport properties of neon, argon, krypton, and xenon modelled as dense fluids. The transport properties are self diffusion, D; shear viscosity, η; bulk viscosity, κ; and thermal conductivity, λ. The dense fluids are monoatomic, composed of Lennard-Jones 12–6 particles. Thermodynamic state points are chosen to correspond closely to the triple point of the fluid and three state points along the liquid vapour saturation curves for each monoatomic fluid. The Kubo correlation functions are integrated to determine the transport properties. The transport properties for argon at the triple point agree well with previous equilibrium and non-equilibrium molecular dynamics results. Where available neon, krypton and xenon experimental transport data are compared to molecular dynamics simulation data. The thermal conductivity of each monoatomic fluid compares well with experimental results. The shear viscosity correlation functions and their integrals are given for the four...