Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

ABSTRACT: A polarizable intermolecular potential function (PIPF) employing the Thole interacting dipole (TID) polarization model has been developed for liquid alkanes and amides. In connection with the internal bonding terms of the CHARMM22 force field, the present PIPF-CHARMM potential provides an adequate description of structural and thermodynamic properties for liquid alkanes and for liquid amides through molecular dynamics simulations. The computed heats of vaporization and liquid density are within 1.4% of experimental values. Polarization effects play a major role in liquid amides, which are reflected by an increase of 1.5 to 1.8 D in molecular dipole moment for primary and secondary amides. Furthermore, the computed polarization energies contribute to the total intermolecular interaction ene

SUBMITTER: Xie W 

PROVIDER: S-EPMC2572772 | biostudies-literature | 2007

REPOSITORIES: biostudies-literature