Computational Molecular Science and Engineering Forum |
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| Session 762 - Integrated Multiscale Molecular Simulation | |||
| 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 |
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| 762a | A Tailored Strategy for Pde-Based Design of Hierarchically Structured Porous Catalysts Gang Wang, Chris R. Kleijn, Marc-Olivier Coppens |
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| 762b | A New Multiscale Coarse-Grain Methodology: The Self-Consistent Force-Matching Method Jhih-Wei Chu, Hyung Min Cho |
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| 762c | Multi-Scale Modeling of Electrodiffusion through Antimicrobial Peptide Pores Dan S. Bolintineanu, Allison A. Langham, Abdallah Sayyed-Ahmad, H. Ted Davis, Yiannis N. Kaznessis |
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| 762d | Coarse-Grained Kinetic Monte Carlo Models: Applications to Membrane Receptor Dimerization Stuart D. Collins, Abhijit Chatterjee, Dion Vlachos |
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| 762e | Equilibrium 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 |
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| 762f | MODELING of Unit Operations by Molecular Simulations Danijel Babic, Artur Pereira Neto, Andreas Pfennig |
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