Journal of Chemical Physics, Vol.115, No.23, 10837-10844, 2001
New forcefield parameters for branched hydrocarbons
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 , 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 C-8. Results of simulations are found to be in good agreement with available experimental data.