A molecular simulation study of shear viscosity and thermal conductivity of liquid carbon disulphide

Abstract

We have calculated the shear viscosity and the thermal conductivity of liquid carbon disulphide at temperature T = 193 K and density ρ = 1420 kg/m 3 near the liquid–vapour curve and temperature T = 309 K and density ρ = 1427 kg/m 3 using a three-centre model due to Tildesley and Madden. Both transport coefficients were calculated by equilibrium molecular dynamics using the Green–Kubo relations and for the 193 K system the shear rate dependent viscosity and the first normal stress coefficient were also calculated by non-equilibrium molecular dynamics methods. The shear rate dependence of the viscosity was well described by both the Cross and Carreau models, which are commonly used rheological constitutive equations. The values of the zero shear rate viscosity obtained from both equilibrium and non-equilibrium computations agreed to within statistical uncertainty. Both the viscosity and thermal conductivity values were in good agreement with a correlation of experimental data based on the rough–hard-sphere model.