Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane

Abstract

Molecular dynamics simulations have been used to compute the surface tension of linear alkanes. The OPLS force field has been compared with the SKS force field for alkanes (n-hexane, n-decane and n-hexadecane) over two ranges of temperature: high temperatures where no experimental data are available for surface tension and lower temperatures where comparisons may be made with experiments. At high temperatures, for a given coexistence density, these two models predict a similar surface tension. For a given temperature the two models yield different surface tensions. However, these deviations can be attributed to differences in the prediction of the coexistence curves. For the SKS model the computed coexistence properties have been compared with experimental data. The simulation data are in reasonable agreement with the experimental data.