Preliminary Program subject to change
21004 Industrial Applications of Computational Chemistry and Molecular Simulation I
OverviewPapers 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.
Primary SponsorComputational Molecular Science and Engineering Forum (21)

Chair

Phillip R. Westmoreland
Professor
University of Massachusetts Amherst
Department of Chemical Engineering
157A Goessmann; 686 N Pleasant
Amherst, MA 01003-9303
Phone Number: 413-545-1750
Fax Number: 413-545-1647
Email: westm@ecs.umass.edu

CoChair

Clare McCabe
Professor
Department of Chemical Engineering
Vanderbilt University
Nashville, TN 37235-1604
Phone Number: 615 322-6853
Fax Number: 615 343-7951
Email: c.mccabe@vanderbilt.edu
Introductory Remarks
Crystal Packing Simulations - the Impact of Torsion Angles on Polymorph Formations
Paul H. Young and Howard Y. Ando, Pfizer Global Research & Development, Pfizer Inc., 2800 Plymouth Road, Ann Arbor, MI 48105
Many-Scale Molecular Modeling of Pet/Pen Blends
Maurizio Fermeglia1, Marco Ferrone1, Paolo Cosoli1, Stefano Piccarolo2, Giuseppe Mensitieri3 and Sabrina Pricl1, (1)Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, Trieste, 34127, Italy, (2)Department of Chemical, Process and Material Engineering, University of Palermo, Palermo, Italy, (3)Department of Material and Production Engineering, University of Naples Federico II, Naples, Italy
Multiscale Modelling of Sibs and Sulfonated Sibs Copolymers
Jan Andzelm1, James Sloan1, Eugene Napadensky1, Steven McKnight1 and David Rigby2, (1)US Army Research Laboratory, Aberdeen, MD 21005, (2)Accelrys, 9685 Scranton Road, San Diego, CA 92129
Break
Molecular Dynamics Simulation of Proton Diffusion in Sulfonated Polymer Membranes
James C. Moller, Department of Mechanical and Manufacturing Engineering, Miami University, 143 Kreger Hall, Oxford, OH 45056 and Rajiv J. Berry, Polymer Branch, Air Force Research Laboratory, Dayton, OH 45433
First Principles Based Kinetic Modeling of Industrial Catalytic Reactions: Hydrogenation of Mono Aromatic Compounds
Mark Saeys1, Joris W. Thybaut2, M.F. Reyniers3, Matthew Neurock4 and Guy B. Marin2, (1)Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117576, Singapore, (2)Laboratorium voor Petrochemische Techniek, Universiteit Gent, Krijgslaan 281, blok S5, Gent, 9000, Belgium, (3)Laboratorium voor Petrochemische Techniek , Ugent, krijgslaan 281 S5, Gent, 9000, Belgium, (4)University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904-4741
An Investigation of Light Alkane Conversion Reactions on Zeolites with a Cluster Approach
Xiaobo Zheng, Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 and Paul Blowers, Department of Chemical and Environmental Engineering, the University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719
Dft Study and Kinetic Model of Deamidation: Applications to Protein Stabilization
Baron Peters and Bernhardt L. Trout, Chemical Engineering, Massachusetts Institute of Technology, 77 Mass. Ave. 66-021, Cambridge, MA 02139

Computational Molecular Science and Engineering Forum