Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods

ND Kondratyuk and VV Pisarev, FLUID PHASE EQUILIBRIA, 544, 113100 (2021).

DOI: 10.1016/j.fluid.2021.113100

In this paper, we use the molecular dynamics methods to predict the pressure-viscosity dependencies of model lubricant 1,1-diphenylethane up to 800 MPa along three isotherms: 37.8 degrees C, 60 degrees C and 98.9 degrees C. The precise COMPASS class II force field is used to determine atomic interactions in the model. The Green-Kubo method is used to calculate the shear viscosities. The time decomposition method is applied for accurate calculation of the Green-Kubo integral limit. For the pressures below 340 MPa, the results match the available experimental data. The faster-than-exponential behavior of the pressure- viscosity dependence is observed for all the temperatures which agrees with the experimental data from Scott Bair. (C) 2021 Elsevier B.V. All rights reserved.

Return to Publications page