Molecular dynamics density and viscosity simulations of alkanes

We use molecular dynamics to study liquid density of small branched alkanes and kinematic viscosity of linear alkanes. The density models compare well to experimental values, with an average absolute deviation of 3.38 g/l. We run non-equilibrium molecular dynamics simulations for viscosity to explore its shear rate profile, which is used to extrapolate Newtonian viscosity. We develop a new method to systematically identify the range of shear rates at which the simulations are performed. We compare our models of linear alkanes as a function of temperature and pressure with experimental values, obtaining an average percent error of -1.1%.