Preliminary Program subject to change
21009 Development of Intermolecular Potential Models
OverviewThe 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.
Primary SponsorComputational Molecular Science and Engineering Forum (21)
Co-Sponsor(s)Thermodynamics and Transport Properties (01a)

Chair

Jeffrey R. Errington
Assistant Professor
University at Buffalo
Dept. of Chemical and Biological Engineering
509 Furnas Hall
Buffalo, NY 14260
United States
Phone Number: (716) 645-2911 ext. 2222
Fax Number: (716) 645-3822
Email: jerring@buffalo.edu

CoChair

Jeffrey J. Potoff
Assistant Professor
Department of Chemical Engineering
Wayne State University
5050 Anthony Wayne Dr
Detroit, MI 48202
Phone Number: (313) 577 9357
Fax Number: (313) 577 3810
Email: jpotoff@chem1.eng.wayne.edu
Development of Intermolecular Potentials for Thiophenes
Javier Perez-Pellitero, ETSEQ, Universitat Rovira i Virgili, Av Països Catalans,26, Tarragona, Catalunya 43007, Spain, Philippe M. Ungerer, Institut Francais du Petrole, 1-4 avenue de Bois Preau, Rueil-Malmaison, 92852, France and Allan D. Mackie, Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, 43007, Spain
Development of an Opls-Aa Style Forcefield for Polythiophenes
Michael L. Hobbs, Dept. of Chemical Engineering, University of Rhode Island, 205 Crawford Hall, Kingston, RI 02881 and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881
Effect of Partial Charge Parameterization on the Phase Behavior of Dimethyl Ether
MaryBeth Helen Ketko, Chemical engineering and materials science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202 and Jeffrey J. Potoff, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202
Application of the Trappe Force Field to the Prediction of Solubility Parameters and Miscibilities
J. Ilja Siepmann1, Neeraj Rai1 and Richard B. Ross2, (1)University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2)Corporate Research Materials Laboratory, 3M Company, 201-2E-23, 3M Center, St. Paul, MN 55144
A Parameterization of the Generalized Born Model for Simulations with Only Torsional Degrees of Freedom
Robin Curtis, University of Manchester, PO Box 88, Sackville Street, Manchester, M 60 1QD, United Kingdom, James Magee, School of Chemical Engineering and Analytical Science, University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD, United Kingdom and Michael W. Deem, Rice University, 6100 Main Street - MS 142, Houston, TX 77005-1892
Break
Calibration of Chemical Bonding in Organo/Metallic System: Interaction between Benzenedithiolate and Gold
Yongsheng Leng, Chemical Engineering, Vanderbilt University, VU Station B 351604, 24th & Garland Avenues, 107 Olin Hall, Nashville, TN TN37235-1604, Peter J. Dyer, Chemical Engineering, Vanderbilt University, 118 Olin Hall, Nashville, TN 37235, Predrag S. Krstic, Oak Ridge National Laboratory, Physics Division, Oak Ridge, TN 37831 and Peter T. Cummings, Chemical engineering, Vanderbilt University, 107 Olin Hall, 24th & Garland Avenues, Nashville, TN 37235
Force Fields for Layered Silicates and Metals
Hendrik Heinz, Hilmar Koerner, Richard A. Vaia and B. L. Farmer, Materials and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, OH 45433
Molecular Simulation of Propane-Propylene Binary Adsorption Equilibrium in Zeolite 4a
Miguel A. Granato1, Thijs J. H. Vlugt2 and Alírio E. Rodrigues1, (1)Department of Chemical Engineering, LSRE - Laboratory of Separation and Reaction Engineering - Faculty of Engineering - University of Porto, Rua Dr. Roberto Frias, Porto, 4200-465, Portugal, (2)Condensed Matter and Interfaces, Utrecht University, P. O. Box 80.000, Utrecht, 3508 TA
On the Development of Intermolecular Potentials for Coarse-Grained Models
Jhih-Wei Chu and Gregory A. Voth, Center for Biophysical Modeling and Simulation and the Department of Chemistry, University of Utah, Room 2020, 315 S 1400 E, Salt Lake City, UT 84112

Computational Molecular Science and Engineering Forum