Session: Development of Intermolecular Potential Models (2010 Annual Meeting)

Description:

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.

Sponsor:

Thermodynamics and Transport Properties

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

J. Ilja Siepmann
Professor
University of Minnesota
Department of Chemistry
Minneapolis, MN 55455-0431
Phone Number: 612-624-1844
Fax Number: 612-626-7541
Email: siepmann@umn.edu

Co-Chair:

Jeffery J. Potoff
Wayne State University
Chemical Enginering
5050 Anthony-Wayne Dr.
Detroit, MI 48202
Phone Number: 313 577 9357
Email: jpotoff@chem1.eng.wayne.edu

Papers:

686a

Computation of Virial Coefficients for Quantum-Mechanical Models Employing the Becke-Johnson Model of Dispersion
Katherine R. S. Shaul, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York

686b

Gaussian Charge Polarizable Model of Carbon Dioxide
Lukas Vlcek, ORNL; Ariel A. Chialvo, Oak Ridge National Laboratory; David R. Cole, Oak Ridge National Laboratory

686c

Modeling the Quartz/Water Interface: Testing Existing Force Fields and Development of a New ClayFF Based Force Field for Describing Negatively Charged Surfaces
Adam Arnold Skelton, Vanderbilt University; James D. Kubicki, Pennsylvania State University; Paul Fenter, Argonne National Laboratory; Zdenek Chval, University of South Bohemia; Milan Predota, University of South Bohemia; Peter T. Cummings, Vanderbilt University

686d

Development of Force Fields and Molecular Dynamics Simulations of Ionic Liquids and Crystals
Oleg Borodin, University of Utah; Justin B. Hooper, University of Utah; Dmitry Bedrov, University of Utah

Break

686e

Development of the TraPPE Force Field for Phospholipids
Navendu Bhatnagar, Wayne State University; Jeffrey J. Potoff, Wayne State University; Charles W. Manke, Wayne State University

686f

Evolutionary Optimization of Interatomic Potential Models Using Genetic Programming
Saivenkataraman Jayaraman, Sandia National Laboratories; William Michael Brown, Sandia National Laboratories

686g

Development of the TraPPE-CG Force Field
Katie A. Maerzke, University of Minnesota; Nuno M. Ferreira Garrido, University of Minnesota; Ioannis G. Economou, The Petroleum Institute; J. Ilja Siepmann, University of Minnesota

Concluding Remarks

See more of this Group/Topical: Engineering Sciences and Fundamentals

<< Previous Session | Next Session >>