Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes

S Schmitt and F Fleckenstein and H Hasse and S Stephan, JOURNAL OF PHYSICAL CHEMISTRY B (2023).

DOI: 10.1021/acs.jpcb.2c07997

The prediction of thermophysical properties at extreme conditions is an important application of molecular simulations. The quality of these predictions primarily depends on the quality of the employed force field. In this work, a systematic comparison of classical transferable force fields for the prediction of different thermophysical properties of alkanes at extreme conditions, as they are encountered in tribological applications, was carried out using molecular dynamics simulations. Nine transferable force fields from three different classes were considered (all-atom, united-atom, and coarse-grained force fields). Three linear alkanes (n-decane, n-icosane, and n-triacontane) and two branched alkanes (1-decene trimer and squalane) were studied. Simulations were carried out in a pressure range between 0.1 and 400 MPa at 373.15 K. For each state point, density, viscosity, and self- diffusion coefficient were sampled, and the results were compared to experimental data. The Potoff force field yielded the best results.

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