Comparing different force fields by viscosity prediction for branched alkane at 0.1 and 400 MPa

Abstract

Abstract Shear viscosity is one of the key subjects of molecular modeling studies since this quality is used in the development of lubricants. In this paper, molecular dynamics methods are used to compute viscosity at 298 K and 0.1 MPa, 400 MPa for 2,2,4-trimethylpentane for which experimental data are available. Three different force fields are compared by the ability to predict the shear viscosity coefficient at these two pressures.