Computational Molecular Science and Engineering Forum | |||
| Session 692 - Industrial Applications of Computational Chemistry and Molecular Simulations II | |||
| 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 | ||
| 692a | Mesoscale Simulations of Block Copolymers and Their Blends Jan Andzelm, Rick Beyer, James Snyder, Peter Chung | ||
| 692b | A 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 | ||
| 692c | DFT Study of the Effects of Polymer Solvation on the Rotational Modes of (L)-Lactic Acid Oligomers David Bruce, Jay McAliley | ||
| 692d | Estimation and Analysis of the Rheological Properties of Perfluoropolyethers Bangwu Jiang, David J. Keffer, Brian J. Edwards | ||
| 692e | Viscosity of Model Asphalt Mixture Systems Liqun Zhang, Michael L. Greenfield | ||
| 692f | The Viscoelastic Behavior of Perfluoropolyether Lubricant Via Molecular Dynamics Qian Guo, Myung S. Jhon | ||
| 692g | Computer Simulations of Phase Equilibria and Transport Properties in Carbon-Dioxide Expanded Acetonitrile Yao A. Houndonougbo, Krzysztof Kuczera, Brian Laird | ||
| Concluding Remarks | |||
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