Short Range United Atom Potentials for Alkanes: Decane and Nonane

Abstract

The usefulness of a computational model can be judged not only by how accurately it reproduces experimental data but also how rapidly. Building on previous work by Smit et al. ["Computer simulations of vapor-liquid phase equilibria of n -alkanes," J. Chem. Phys. , 102 (1995) 2126], we investigate a short range potential for decane and nonane, with cut off distances R c down to 6 Å. We found that at R c =8 Å (or 2.04 CH 2 ) united atom potentials can be determined which are capable of providing an accurate description not only of alkane bulk phase behaviour but also interfacial properties.