Friday, November 17, 2006: 12:30 PM-3:00 PM
Union Square 15 & 16 (Hilton San Francisco)
#663 - Development of Intermolecular Potential Models (21009)
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:Jeffrey R. Errington
CoChair:Jeffrey J. Potoff
12:30 PMDevelopment of Intermolecular Potentials for Thiophenes
Javier Perez-Pellitero, Philippe M. Ungerer, Allan D. Mackie
12:46 PMDevelopment of an Opls-Aa Style Forcefield for Polythiophenes
Michael L. Hobbs, Michael L. Greenfield
1:02 PMEffect of Partial Charge Parameterization on the Phase Behavior of Dimethyl Ether
MaryBeth Helen Ketko, Jeffrey J. Potoff
1:18 PMApplication of the Trappe Force Field to the Prediction of Solubility Parameters and Miscibilities
J. Ilja Siepmann, Neeraj Rai, Richard B. Ross
1:34 PMA Parameterization of the Generalized Born Model for Simulations with Only Torsional Degrees of Freedom
Robin Curtis, James Magee, Michael W. Deem
1:50 PMBreak
1:55 PMCalibration of Chemical Bonding in Organo/Metallic System: Interaction between Benzenedithiolate and Gold
Yongsheng Leng, Peter J. Dyer, Predrag S. Krstic, Peter T. Cummings
2:11 PMForce Fields for Layered Silicates and Metals
Hendrik Heinz, Hilmar Koerner, Richard A. Vaia, B. L. Farmer
2:27 PMMolecular Simulation of Propane-Propylene Binary Adsorption Equilibrium in Zeolite 4a
Miguel A. Granato, Thijs J. H. Vlugt, Alírio E. Rodrigues
2:43 PMOn the Development of Intermolecular Potentials for Coarse-Grained Models
Jhih-Wei Chu, Gregory A. Voth

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