Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modeling density: Application to linear and light branched alkanes.

We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5-10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model the kinematic viscosity of 10 linear alkanes as a function of molecular weight, pressure, and temperature. To model density, we perform simulations in the NPT ensemble before applying correction factors to exploit the systematic error in the SciPCFF force field and compare the results to experimental values, obtaining an average absolute deviation of 3.4 gl at 25 °C and of 7.