Wednesday, November 19, 2008: 3:15 PM-5:45 PM
Room 104-B (Pennsylvania Convention Center)

Thermodynamics and Transport Properties (01a)

#533 - Development of Intermolecular Potential Models (01A00)
The reliability of molecular simulation results is ultimately dependent upon the efficacy of the intermolecular interactions that underpin the simulation. Consequently, development of accurate and reliable intermolecular potentials is critical for improved simulation capabilities. Extensive validation of developed intermolecular potentials is needed to ensure that simulation results are accurate and reproducible over a range of systems and conditions. We seek papers for this session dealing with development of potential models and force fields as obtained from experiment, quantum mechanical calculations, data inversion, etc. Theoretical and methodological studies are also appropriate. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances and conditions.
Chair:J. Ilja Siepmann
CoChair:Lu Yang
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
3:15 PMDifferences Between 2-Body and Multi-Body Van Der Waals Forces
Darrell Velegol, Milton W. Cole
3:33 PMA Successful Model for the Condensed Phases of Water : TIP4P/2005
Carlos Vega, J.L.F. Abascal, M.M. Conde, J.L. Aragones
3:51 PMBinding Energetics of Dimethyl Ether and Sulfur Dioxide Using Both Ab Initio and Molecular Simulation Methods
MaryBeth Helen Ketko, Jeffrey Potoff
4:09 PMExtending Transferable Potentials for Phase Equilibria Force Field to Hydrofluorocarbon and Perfluorocarbons
Neeraj Rai, J. Ilja Siepmann
4:27 PMBreak
4:33 PMAtomistic Charge-Transfer Potentials for Silica and Aqueous Silicates
Brian C. Barnes, Lev D. Gelb
4:51 PMOptimization of An All-Atom Additive Charmm Force Field for Glycosyl Linked Hexo-Pyranoses
Ganesh Kamath, Olgun Guvench, Alexander D. MacKerell
5:09 PMThe Importance of Polarizability In the Modeling of Solubility: Quantifying the Effect of Solute Polarizability on the Solubility of Small Non-Polar Solutes In Popular Models of Water
Peter J. Dyer, Hugh Docherty, Peter T. Cummings
5:27 PMAtomistic Simulation Study of Hydrofluorocarbon-Ionic Liquid Mixtures
Manish S. Kelkar, Mark B. Shiflett, Akimichi Yokozeki, Edward J. Maginn

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