Wednesday, November 7, 2007: 12:30 PM-3:00 PM
Grand Ballroom F (Salt Palace Convention Center)

Computational Molecular Science and Engineering Forum (21)

#432 - Multiple Time-Scale Modeling in Molecular Simulation (21007)
Many problems of chemical engineering interest are governed by characteristic time-scales that differ by several orders of magnitude. Often it is practically impossible to run molecular simulations for durations that resolve the largest significant time scales, while advancing through time using the smallest time step. A gamut of multi-scale methods combines different simulation techniques and coarse-graining methods to on the one hand resolve the finest scales and provide the necessary microscopic details, yet on the other hand enable to reach the long time scales needed to simulate the full phenomenon at the macroscopic scales relevant for analysis and design purposes. Papers are solicited on novel and extended multi-scale modeling methods, and applications in chemical and biological engineering.
Chair:Cameron F. Abrams
CoChair:Marc-Olivier Coppens
12:30 PMA Conservative Algorithm For An On-The-Fly Change Of Resolution In Mixed Atomistic / Coarse-Grained Multiscale Simulations
Andreas Heyden, Donald G. Truhlar
12:55 PMCoarse Molecular-Dynamics Analysis Of Structural Transitions In Condensed Matter
Miguel A. Amat, Ioannis G. Kevrekidis, Dimitrios Maroudas
1:20 PMMultiscale Simulation Of The Self-Assembly Of Nonionic Poly(Oxyethylene) Alkyl Ether Surfactants
Joshua D. Moore, Keith E. Gubbins
1:45 PMEquilibration Of Cystine-Knotted Cyclic Peptides Using Hybrid Monte Carlo
Ramdas S. Pophale, Robin Curtis, Michael W. Deem
2:10 PMCoarse Molecular-Dynamics Analysis Of Polymorphic Transitions In Crystals Under Uniaxial Loading
Hadrian Djohari, Miguel A. Amat, Frederick Milstein, Ioannis G. Kevrekidis, Dimitrios Maroudas
2:35 PMSimulating Silica Aerogels With A Coarse-Grained Flexible Model And Langevin Dynamics
Lev D. Gelb

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