| Wednesday, November 7, 2007: 3:30 PM-6:00 PM | |||
| Room 252 A & B (Salt Palace Convention Center) | |||
Thermodynamics and Transport Properties (01a) | |||
| #469 - Development of Intermolecular Potential Models (01A15) | |||
| 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. Il Siepmann | ||
| CoChair: | Jeffrey J. Potoff | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum (21) | ||
| 3:30 PM | 469a | Bebop, a New Reactive Potential Using Bond-Energy/ Bond-Order Relationships Sonia Tulyani, George A. Petersson, Phillip R. Westmoreland | |
| 3:45 PM | 469b | Classical Simulation Of Dithiophene With Extension Of The Parameter Set To Alkyl-Substituted Dithiophene Michael L. Hobbs, Michael L. Greenfield | |
| 4:00 PM | 469c | Charmm All-Atom Additive Force Field For Carbohydrates Ganesh Kamath, Olgun Guvench, Shannon Greene, Alexander D. MacKerell | |
| 4:15 PM | 469d | Extending The Transferable Potentials For Phase Equilibria (Trappe) Force Field To Aromatic Heterocycles Neeraj Rai, J. I. Siepmann | |
| 4:30 PM | 469e | Development of Force Fields for Molecular Simulations Including Phase and Transport Properties Aurelio Olivet, Lourdes F. Vega | |
| 4:45 PM | 469f | Repulsive Term In The Lennard-Jones Potential And Phase Behavior Of Organic Compounds Damien Bernard-Brunel, Jeffrey Potoff | |
| 5:00 PM | 469g | New Polarizable Fore Field Potential Has Been Developed To Depict The Behavior Of Poly (Ethylene Oxide) (Peo)/water And Poly (Propylene Oxide) (Ppo)/water Aqueous Solutions Oleg Starovoytov, Oleg Borodin, Dmitry Bedrov, Grant D. Smith | |
| 5:15 PM | 469h | Development Of A Gaussian Charge Polarizable Model For Simple Ions Peter J. Dyer, Peter T. Cummings | |
| 5:30 PM | 469i | Investigation Of Charge-Transfer Atomic Potentials Using Evolutionary Strategies And Molecular Dynamics Simulations Brian C. Barnes, Lev D. Gelb | |
| 5:45 PM | 469j | Developing Intermolecular Potential Models From Molecular Dynamics Simulation Of NMR Chemical Shifts Huajun Yuan, Cynthia Jameson, James Olson, Sohail Murad | |
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