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 a lready 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 (200 0)] 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 sim ulations are found to be in good agreement with available experimental data . (C) 2001 American Institute of Physics.