Friday, November 21, 2008: 8:00 AM-10:30 AM
Room 103-A (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#734 - Industrial Applications of Computational Chemistry and Molecular Simulation (21007)
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
CoSponsor(s):Thermodynamics and Transport Properties (01a)
8:00 AMThermodynamic Investigation of the System Oxygen + Carbon Dioxide + Cyclohexane + Cyclohexanol + Cyclohexanone
Thorsten Merker, Jadran Vrabec, Hans Hasse
8:18 AMSystematic Study on the Solubility of Gases in Alkyl-Imidazolium Based Ionic Liquids from a Molecular Modeling Approach
Jordi S. Andreu, Lourdes F. Vega
8:36 AMComputer Simulation of Hybrid Organic-Inorganic Nanocomposites
Maurizio Fermeglia, Sabrina Pricl, Paola Posocco, Marek Mály, Martin Lisal
8:54 AMStudy on Gas Combustions In a Downhole Steam Generator by Reactive Dynamics Simulations
Luzheng Zhang, Robert Lee, Adri Van Duin
9:12 AMThe Effects of Water Structure on the Kinetics and Thermodynamics of Xylan Hydrolysis
Haitao Dong, Mark Nimlos, Xianghong Qian
9:30 AMMechanism 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
9:48 AMComputational Modeling of the Hydrolysis Reaction of Uranium Hexafluoride
Stephen L. Garrison, Jim M. Becnel
10:06 AMFirst Principles-Based Atomistic Modeling of the Growth and Structure of Native Defects In Silicon
Sangheon Lee, Gyeong S. Hwang

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