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

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.

Automated summary

In this paper, molecular dynamics methods were used to predict the pressure-viscosity dependencies of a model lubricant at three different temperatures, showing agreement with experimental data and observing faster-than-exponential dependence behavior.