Thursday, November 8, 2007: 12:30 PM-3:00 PM
M - Salon G (Marriott Salt Lake City-Downtown)

Computational Molecular Science and Engineering Forum (21)

#592 - Industrial Applications of Computational Chemistry and Molecular Simulation I (21004)
Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial problems. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, equilibria, and transport would be appropriate for this session, as would the molecular aspects of materials modeling. Thus, this session is expected to encompass a diverse range of application areas.
Chair:Martin Sanborn
Cochairs:Jonathan Moore
Phillip R. Westmoreland
CoSponsor(s):Thermodynamics and Transport Properties (01a)
12:30 PMMolecular Simulations of Polycyclic Aromatic Compounds
Carlos Nieto-Draghi, Benoit Creton, Antony Bocahut, Theodorus De Bruin, Veronique Lachet
12:50 PMUnderstanding the Relationship between Molecular Architecture and Thermophysical and Rheological Properties of Perfluoropolyethers
Bangwu Jiang, Jamie L. Adcock, Nathan J. Crawford, Alviony F. Pangloli, Jared Fern, Brian J. Edwards, William V. Steele, David J. Keffer
1:10 PMModeling Permeability Of Water And Chemical Agents In Sulfonated Triblock Copolymers
Jan Andzelm, James Sloan, Eugene Napadensky, Dawn Crawford, Margaret Hurley
1:30 PMMolecule Relaxation And Viscosity In Model Asphalt Mixture Systems
Liqun Zhang, Michael L. Greenfield
1:50 PMEnthalpy/entropy Effects In The Self-Assembly Of Nanoparticle Complex Systems: A Multiscale Molecular Modeling (M3) Approach
Maurizio Fermeglia, Sabrina Pricl
2:10 PMConstruction and Study of Porous Polymer Media for Ion-Exchange Adsorption by Molecular Dynamics
Enrico Riccardi, Jee-Ching Wang, Athanasios I. Liapis
2:30 PMUsing Elementary Reactions To Model Growth Processes Of Polyaromatic Hydrocarbons Under Pyrolysis Conditions Of Light Feedstocks
Karen Hemelsoet, Veronique Van Speybroeck, Kevin M. Van Geem, Guy B. Marin, Michel Waroquier

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