Thermodynamics and Transport Properties |
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| Session 533 - Development of Intermolecular Potential Models | |||
| 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 |
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| 533a | Differences Between 2-Body and Multi-Body Van Der Waals Forces Darrell Velegol, Milton W. Cole |
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| 533b | A Successful Model for the Condensed Phases of Water : TIP4P/2005 Carlos Vega, J.L.F. Abascal, M.M. Conde, J.L. Aragones |
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| 533c | Binding Energetics of Dimethyl Ether and Sulfur Dioxide Using Both Ab Initio and Molecular Simulation Methods MaryBeth Helen Ketko, Jeffrey Potoff |
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| 533d | Extending Transferable Potentials for Phase Equilibria Force Field to Hydrofluorocarbon and Perfluorocarbons Neeraj Rai, J. Ilja Siepmann |
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| Break |
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| 533e | Atomistic Charge-Transfer Potentials for Silica and Aqueous Silicates Brian C. Barnes, Lev D. Gelb |
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| 533f | Optimization of An All-Atom Additive Charmm Force Field for Glycosyl Linked Hexo-Pyranoses Ganesh Kamath, Olgun Guvench, Alexander D. MacKerell |
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| 533g | The 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 |
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| 533h | Atomistic Simulation Study of Hydrofluorocarbon-Ionic Liquid Mixtures Manish S. Kelkar, Mark B. Shiflett, Akimichi Yokozeki, Edward J. Maginn |
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