2001-05-14
17:15 at HG G26.5

Quantum Chemistry-Based Force Fields for Polymer Modeling

Richard Jaffe

Computational Chemistry Branch, NASA Ames

Recent work in our research group has focused on simulations of polymer melts using force fields derived from ab initio quantum chemistry calculations. Systems studied include poly(ethylene oxide), poly(tetrafluoroethylene), polystyrene and poly(vinylidene fluoride). Our basic approach using quantum chemistry methods for force field generation will be described along with examples of the results we have obtained. We believe this approach represents the best strategy for achieving our goal of carrying out predictive molecular dynamics simulations. The general advantages and limitations of this approach will be presented with emphasis on specific aspects intrinsic to fluoro- and perfluoralkanes.