| 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 PM | 592a | Molecular Simulations of Polycyclic Aromatic Compounds Carlos Nieto-Draghi, Benoit Creton, Antony Bocahut, Theodorus De Bruin, Veronique Lachet | |
| 12:50 PM | 592b | Understanding 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 PM | 592c | Modeling Permeability Of Water And Chemical Agents In Sulfonated Triblock Copolymers Jan Andzelm, James Sloan, Eugene Napadensky, Dawn Crawford, Margaret Hurley | |
| 1:30 PM | 592d | Molecule Relaxation And Viscosity In Model Asphalt Mixture Systems Liqun Zhang, Michael L. Greenfield | |
| 1:50 PM | 592e | Enthalpy/entropy Effects In The Self-Assembly Of Nanoparticle Complex Systems: A Multiscale Molecular Modeling (M3) Approach Maurizio Fermeglia, Sabrina Pricl | |
| 2:10 PM | 592f | Construction and Study of Porous Polymer Media for Ion-Exchange Adsorption by Molecular Dynamics Enrico Riccardi, Jee-Ching Wang, Athanasios I. Liapis | |
| 2:30 PM | 592g | Using 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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