INFLUENCE OF MOLECULAR DYNAMICS FORCE FIELDS ON VISCOSITY, DIFFUSIVITY, AND SORET COEFFICIENT

Molecular dynamics simulations were conducted for an equimolar n-pentane/n-decane mixture at 300.15 K and 0.1 MPa to assess the impact of force field selection on the prediction of transport properties, including viscosity, Fick diffusivity, and the Soret coefficient. Two united-atom models, OPLS and TraPPE, were compared. The results demonstrate that the OPLS-UA force field provides more reliable predictions, showing a closer agreement with experimental data, with a 7% deviation for the Soret coefficient.