(588b) Prediction of the Viscosity-Pressure Relation Using Nonequilibrium Molecular Dynamics
AIChE Annual Meeting
Wednesday, October 31, 2018 - 4:40pm to 5:05pm
Nonequilibrium molecular dynamics simulations provide an efficient way of calculating transport coefficients of molecular fluids. These methods have the advantage of being very efficient and accurate. They also provide a direct access to the response of the fluid when subjected to shear, leading to a characterization of the variations of viscosity as a function of the shear rate. Here we discuss the application of methods relying on the SLLOD equations of motion to the prediction of the viscosity-pressure relation of branched alkanes.