Computational Molecular Science and Engineering Forum |
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| Session 734 - Industrial Applications of Computational ChEmistry and Molecular Simulation | |||
| 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: | Jonathan Moore | ||
| Cochairs: | Martin Sanborn Phillip R. Westmoreland |
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| CoSponsor(s): | Thermodynamics and Transport Properties |
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| 734a | Thermodynamic Investigation of the System Oxygen + Carbon Dioxide + Cyclohexane + Cyclohexanol + Cyclohexanone Thorsten Merker, Jadran Vrabec, Hans Hasse |
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| 734b | Systematic Study on the Solubility of Gases in Alkyl-Imidazolium Based Ionic Liquids from a Molecular Modeling Approach Jordi S. Andreu, Lourdes F. Vega |
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| 734c | Computer Simulation of Hybrid Organic-Inorganic Nanocomposites Maurizio Fermeglia, Sabrina Pricl, Paola Posocco, Marek Mály, Martin Lisal |
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| 734d | Study on Gas Combustions In a Downhole Steam Generator by Reactive Dynamics Simulations Luzheng Zhang, Robert Lee, Adri Van Duin |
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| 734e | The Effects of Water Structure on the Kinetics and Thermodynamics of Xylan Hydrolysis Haitao Dong, Mark Nimlos, Xianghong Qian |
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| 734f | Mechanism of Spontaneous Initiation in High-Temperature Polymerization of N-Butyl Acrylate: a Theoretical Study Sriraj Srinivasan, Myung Won Lee, Michael C. Grady, Masoud Soroush, Andrew M. Rappe |
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| 734g | Computational Modeling of the Hydrolysis Reaction of Uranium Hexafluoride Stephen L. Garrison, Jim M. Becnel |
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| 734h | First Principles-Based Atomistic Modeling of the Growth and Structure of Native Defects In Silicon Sangheon Lee, Gyeong S. Hwang |
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