Thursday, 3 November 2005: 12:30 PM-3:00 PM
263 (Cincinnati Convention Center)

Computational Molecular Science and Engineering Forum (21)

#505 - Industrial Applications of Computational Chemistry and Molecular Simulation I (21004)
Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial situations. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, chemical equilibria, and chemical transport would be appropriate for this session. A broad range of application areas is likely to be covered within this session.
CoChair:Clare McCabe
Chair:Phillip R. Westmoreland
12:30 PM Introductory Remarks
12:35 PM505aCrystal Packing Simulations - the Impact of Torsion Angles on Polymorph Formations
Paul H. Young, Howard Y. Ando
12:55 PM505bMany-Scale Molecular Modeling of Pet/Pen Blends
Maurizio Fermeglia, Marco Ferrone, Paolo Cosoli, Stefano Piccarolo, Giuseppe Mensitieri, Sabrina Pricl
1:15 PM505cMultiscale Modelling of Sibs and Sulfonated Sibs Copolymers
Jan Andzelm, James Sloan, Eugene Napadensky, Steven McKnight, David Rigby
1:35 PM Break
1:40 PM505dMolecular Dynamics Simulation of Proton Diffusion in Sulfonated Polymer Membranes
James C. Moller, Rajiv J. Berry
2:00 PM505eFirst Principles Based Kinetic Modeling of Industrial Catalytic Reactions: Hydrogenation of Mono Aromatic Compounds
Mark Saeys, Joris W. Thybaut, M.F. Reyniers, Matthew Neurock, Guy B. Marin
2:20 PM505fAn Investigation of Light Alkane Conversion Reactions on Zeolites with a Cluster Approach
Xiaobo Zheng, Paul Blowers
2:40 PM505gDft Study and Kinetic Model of Deamidation: Applications to Protein Stabilization
Baron Peters, Bernhardt L. Trout
Sponsor:Computational Molecular Science and Engineering Forum

See more of Computational Molecular Science and Engineering Forum

See more of The 2005 Annual Meeting (Cincinnati, OH)