Friday, November 21, 2008: 10:45 AM-1:15 PM
Room 103-A (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#762 - Integrated Multiscale Molecular Simulation (21003)
Many problems of chemical engineering interest are governed by time and length scales that differ by several orders of magnitude. Bridging these scales is a challenging problem and a gamut of modern, multi-scale methods combine simulation techniques and coarse-graining methods to obtain meaningful results. The algorithmic balance and message passing necessary to resolve the finest scales and provide the microscopic details and to simulate the full phenomenon at the macroscopic scales relevant for practical analysis and design purposes is a major focus of this session. Papers are solicited on novel, integrated multi-scale modeling methods with emphasis on discussion of algorithmic details and applications in chemical and biological engineering.
Chair:Joseph T. Golab
Cochairs:Marc-Olivier Coppens
Grant Merrill
10:45 AMA Tailored Strategy for Pde-Based Design of Hierarchically Structured Porous Catalysts
Gang Wang, Chris R. Kleijn, Marc-Olivier Coppens
11:10 AMA New Multiscale Coarse-Grain Methodology: The Self-Consistent Force-Matching Method
Jhih-Wei Chu, Hyung Min Cho
11:35 AMMulti-Scale Modeling of Electrodiffusion through Antimicrobial Peptide Pores
Dan S. Bolintineanu, Allison A. Langham, Abdallah Sayyed-Ahmad, H. Ted Davis, Yiannis N. Kaznessis
12:00 PMCoarse-Grained Kinetic Monte Carlo Models: Applications to Membrane Receptor Dimerization
Stuart D. Collins, Abhijit Chatterjee, Dion Vlachos
12:25 PMEquilibrium Path Sampling Study of Methane Diffusion In Natural Gas Hydrates
Baron Peters, Nils E. R. Zimmermann, Gregg T. Beckham, Jefferson W. Tester, Bernhardt L. Trout
12:50 PMMODELING of Unit Operations by Molecular Simulations
Danijel Babic, Artur Pereira Neto, Andreas Pfennig

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