Computational Molecular Science and Engineering Forum | |||
| Session 663 - 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: | Jeffrey R. Errington | ||
| CoChair: | Jeffrey J. Potoff | ||
| CoSponsor(s): | Thermodynamics and Transport Properties | ||
| 663a | Development of Intermolecular Potentials for Thiophenes Javier Perez-Pellitero, Philippe M. Ungerer, Allan D. Mackie | ||
| 663b | Development of an Opls-Aa Style Forcefield for Polythiophenes Michael L. Hobbs, Michael L. Greenfield | ||
| 663c | Effect of Partial Charge Parameterization on the Phase Behavior of Dimethyl Ether MaryBeth Helen Ketko, Jeffrey J. Potoff | ||
| 663d | Application of the Trappe Force Field to the Prediction of Solubility Parameters and Miscibilities J. Ilja Siepmann, Neeraj Rai, Richard B. Ross | ||
| 663e | A Parameterization of the Generalized Born Model for Simulations with Only Torsional Degrees of Freedom Robin Curtis, James Magee, Michael W. Deem | ||
| Break | |||
| 663f | Calibration of Chemical Bonding in Organo/Metallic System: Interaction between Benzenedithiolate and Gold Yongsheng Leng, Peter J. Dyer, Predrag S. Krstic, Peter T. Cummings | ||
| 663g | Force Fields for Layered Silicates and Metals Hendrik Heinz, Hilmar Koerner, Richard A. Vaia, B. L. Farmer | ||
| 663h | Molecular Simulation of Propane-Propylene Binary Adsorption Equilibrium in Zeolite 4a Miguel A. Granato, Thijs J. H. Vlugt, Alírio E. Rodrigues | ||
| 663i | On the Development of Intermolecular Potentials for Coarse-Grained Models Jhih-Wei Chu, Gregory A. Voth | ||
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