2005 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

Co-Chair

Clare McCabe, Vanderbilt University

Presentations

12:30 PM

Introductory Remarks

12:35 PM

(505a) Crystal Packing Simulations - the Impact of Torsion Angles on Polymorph Formations
Paul H. Young, Howard Y. Ando

12:55 PM

(505b) Many-Scale Molecular Modeling of Pet/Pen Blends
Maurizio Fermeglia, Marco Ferrone, Paolo Cosoli, Stefano Piccarolo, Giuseppe Mensitieri, Sabrina Pricl

01:15 PM

(505c) Multiscale Modelling of Sibs and Sulfonated Sibs Copolymers
Jan Andzelm, James Sloan, Eugene Napadensky, Steven McKnight, David Rigby

01:40 PM

(505d) Molecular Dynamics Simulation of Proton Diffusion in Sulfonated Polymer Membranes
James C. Moller, Rajiv J. Berry

02:00 PM

(505e) First Principles Based Kinetic Modeling of Industrial Catalytic Reactions: Hydrogenation of Mono Aromatic Compounds
M.F. Reyniers, Joris W. Thybaut, Matthew Neurock

02:20 PM

(505f) An Investigation of Light Alkane Conversion Reactions on Zeolites with a Cluster Approach
Xiaobo Zheng

02:40 PM

(505g) Dft Study and Kinetic Model of Deamidation: Applications to Protein Stabilization
Baron Peters, Bernhardt L. Trout