Role of polarization in simulations of methane hydrate

PHYS 462

Daniel P. Schofield, dps17@pitt.edu1, Hao Jiang, jianghao@pitt.edu1, Albert A. DeFusco III, ald26+@pitt.edu2, and Kenneth D. Jordan, jordan@imap.pitt.edu3. (1) Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, 219 Parkman Ave, Pittsburgh, PA 15260, (2) Center for Molecular and Materials Simulations and Department of Chemistry, University of Pittsburgh, 219 Parkman Ave, Pittsburgh, PA 15260, (3) Dept. of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, PA 15260
Molecular dynamics simulations are carried out with several polarizable force fields to determine the importance of polarization for describing various properties of methane hydrate. Polarization is included in the model through use of point dipoles or Drude oscillators. We investigate the sensitivity of the results to the use of distributed polarizable sites. A variety of approaches for representing the charge distributions of the water and methane monomers are also trialled.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Division of Physical Chemistry

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