Transport coefficients of model lubricants up to 400 MPa from molecular dynamics

N Kondratyuk and D Lenev and V Pisarev, JOURNAL OF CHEMICAL PHYSICS, 152 (2020).

DOI: 10.1063/5.0008907

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.

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