Product Design |
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| Session 717 - Molecular Modeling for Product Design | |||
| 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 |
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| Welcoming Remarks |
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| 717a | Computation of Melting Points, Crystalline Free Energies, and Transport Properties of Molten Salts Saivenkataraman Jayaraman, Edward J. Maginn |
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| 717b | Molecular Design of Self-Assembling Copolymer and Surfactant Systems Shekhar Jain, Adam S. Bymaster, Chris Emborsky, Kenneth R. Cox, Walter G. Chapman |
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| 717c | A Novel Approach to Process and Product Design Using Molecular Signature Nishanth ChEmmangattuvalappil, Charles C. Solvason, Mario R. Eden |
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| 717d | Computer Aided Polymer Design Using Multiscale Modeling Kavitha ChElakara Satyanarayana, Jens Abildskov, Rafiqul Gani, Georgia Tsolou, Vlasis Mavrantzas |
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| 717e | Structured Product Design Using Combined Property Clustering and Decomposition Techniques Charles C. Solvason, Nishanth ChEmmangattuvalappil, Mario R. Eden |
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| 717f | Design of Secondary Refrigerants. A Combined Optimization-Enumeration Approach Apurva Samudra, Nick Sahinidis |
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| 717g | Lattice Monte Carlo Modeling and Analysis of Microstructure and Coating Quality Correlation for Optimal Paint Design Jie Xiao, Yinlun Huang |
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