Polarizable force fields for Monte Carlo and molecular dynamics simulations

I&EC 103

Kenneth D. Jordan, jordan@pitt.edu1, Albert A. DeFusco III, ald26+@pitt.edu2, and Hao Jiang, jianghao@pitt.edu1. (1) Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, PA 15260, (2) Center for Molecular and Materials Simulations and Department of Chemistry, University of Pittsburgh, 219 Parkman Ave, Pittsburgh, PA 15260
It is widely accepted that for modeling molecules and materials over a wide range of environments requires explicit inclusion of electronic polarization. This presentation will focus on polarizable models for water and small molecule-water interactions. Issues to be discussed include the importance of accurate electrostatics and the use of distributed polarizable sites. Results will be presented for methane hydrate which is of interest as potential source of natural gas.
 

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:50 AM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006