Transport coefficients of model lubricants up to 400 MPa from molecular dynamics
Nikolay Kondratyuk, D. Yu. Lenev, V. V. Pisarev
Abstract
In this paper, the predictive power of molecular dynamics methods is demonstrated for the cases of model paraffinic and aromatic lubricant liquids at pressures up to 400 MPa. The shear viscosity and self-diffusion coefficients are calculated for 2,2,4-trimethylpentane (C8H18) at 298 K and 1,1-diphenylethane (C14H14) at 333 K. Three force fields with different levels of accuracy are compared by the ability to predict the experimental data. The Stokes–Einstein correlation between viscosity and self-diffusion is demonstrated for both compounds.
Topics & Concepts
LubricantShear viscosityMolecular dynamicsViscosityThermodynamicsDiffusionMaterials scienceChemistryComposite materialComputational chemistryPhysicsPhase Equilibria and ThermodynamicsThermodynamic properties of mixturesChemical Thermodynamics and Molecular Structure