Friday, November 17, 2006: 3:15 PM-5:45 PM
Union Square 19 & 20 (Hilton San Francisco)
#692 - Industrial Applications of Computational Chemistry and Molecular Simulations II (21011)
This session is the second of two sessions that present new applications of computational chemistry and molecular simulation to industrial problems. Here, the focus is on polymers, physical equilibria, and chemical transport. Papers are presented that explore novel applications of well-established software as well as more exploratory algorithmic development in a broad range of application areas.
Chair:Martin Sanborn
Cochairs:Jonathan Moore
Phillip R. Westmoreland
3:15 PMMesoscale Simulations of Block Copolymers and Their Blends
Jan Andzelm, Rick Beyer, James Snyder, Peter Chung
3:35 PMA Combined Experimental/Computational Approach to the Characterization of Polymer-Clay Nanocomposites Based on Peo-Diacrylate Macromolecules
Sabrina Pricl, Radovan Toth, Maurizio Fermeglia, Dirk J. Voorn, Weihua Ming
3:55 PMDFT Study of the Effects of Polymer Solvation on the Rotational Modes of (L)-Lactic Acid Oligomers
David Bruce, Jay McAliley
4:15 PMEstimation and Analysis of the Rheological Properties of Perfluoropolyethers
Bangwu Jiang, David J. Keffer, Brian J. Edwards
4:35 PMViscosity of Model Asphalt Mixture Systems
Liqun Zhang, Michael L. Greenfield
4:55 PMThe Viscoelastic Behavior of Perfluoropolyether Lubricant Via Molecular Dynamics
Qian Guo, Satoru Izumisawa, Haigang Chen, Myung S. Jhon
5:15 PMComputer Simulations of Phase Equilibria and Transport Properties in Carbon-Dioxide Expanded Acetonitrile
Yao A. Houndonougbo, Krzysztof Kuczera, Brian Laird
5:35 PMConcluding Remarks

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