Shear viscosity and thermal conductivity of dipolar real fluids from equilibrium molecular dynamics simulation

Abstract

Equilibrium molecular dynamics and the Green–Kubo formalism were used to simultaneously calculate shear viscosity and thermal conductivity for 10 refrigerants: R11, R12, R22, R23, R41, R123, R134a, R142b, R143a, and R152a. The fluids were modelled in previous work of Stoll et al. [J Chem Phys 2003;119:11396–407] using the two-center Lennard–Jones plus point dipole (2CLJD) pair potential, with parameters adjusted to vapor–liquid equilibria only. The predicted shear viscosities and thermal conductivities show an overall average deviation of about 15% and 10%, respectively, from correlations of experimental data.