Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

ABSTRACT: A polarizable empirical force field based on the classical Drude oscillator has been developed for the aliphatic alcohol series. The model is optimized with emphasis on condensed-phase properties and is validated against a variety of experimental data. Transferability of the developed parameters is emphasized by the use of a single electrostatic model for the hydroxyl group throughout the alcohol series. Aliphatic moiety parameters were transferred from the polarizable alkane parameter set, with only the Lennard-Jones parameters on the carbon in methanol optimized. The developed model yields good agreement with pure solvent properties with the exception of the heats of vaporization of 1-propanol and 1-butanol, which are underestimated by approximately 6%; special LJ parameters for the oxyg

SUBMITTER: Anisimov VM 

PROVIDER: S-EPMC2542883 | biostudies-literature | 2007

REPOSITORIES: biostudies-literature