New forcefield parameters for branched hydrocarbons

Abstract

A new set of united-atom force field parameters is proposed for simulating the phase equilibria of branched alkanes. These parameters complement the already existing set of Nath, Escobedo, and de Pablo revised (NERD) [Nath et al., J. Chem. Phys. 105, 4391 (1998); Nath and de Pablo, Mol. Phys. 98, 231 (2000)] force field parameters. The proposed force field is used to study vapor–liquid equilibria for various isomers of alkanes up to C8. Results of simulations are found to be in good agreement with available experimental data.