Thursday, November 20, 2008: 3:15 PM-6:35 PM
Washington A Room (Loews Philadelphia Hotel)

Product Design (12g)

#717 - Molecular Modeling for Product Design (12G03)
This session welcomes papers relating to the application of molecular modeling methods to product design. The modeling may provide insights into the understanding of materials, solvents, solutions, catalysts, or devices that guide us in the manipulation and optimization of design variables. The molecular methods may include any computational chemistry approach including quantum and classical methods. Illustration of multiscale applications are particularly encouraged.
Chair:Kenneth R. Cox
CoChair:J. Richard Elliott
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
3:15 PM Welcoming Remarks
3:20 PM717aComputation of Melting Points, Crystalline Free Energies, and Transport Properties of Molten Salts
Saivenkataraman Jayaraman, Edward J. Maginn
3:40 PM717bMolecular Design of Self-Assembling Copolymer and Surfactant Systems
Shekhar Jain, Adam S. Bymaster, Chris Emborsky, Kenneth R. Cox, Walter G. Chapman
4:00 PM717cA Novel Approach to Process and Product Design Using Molecular Signature
Nishanth Chemmangattuvalappil, Charles C. Solvason, Mario R. Eden
4:20 PM717dComputer Aided Polymer Design Using Multiscale Modeling
Kavitha Chelakara Satyanarayana, Jens Abildskov, Rafiqul Gani, Georgia Tsolou, Vlasis Mavrantzas
4:40 PM717eStructured Product Design Using Combined Property Clustering and Decomposition Techniques
Charles C. Solvason, Nishanth Chemmangattuvalappil, Mario R. Eden
5:00 PM717fDesign of Secondary Refrigerants. A Combined Optimization-Enumeration Approach
Apurva Samudra, Nick Sahinidis
5:20 PM717gLattice Monte Carlo Modeling and Analysis of Microstructure and Coating Quality Correlation for Optimal Paint Design
Jie Xiao, Yinlun Huang

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