Preliminary Program subject to change
21007 Multiple Time-Scale Modeling in Molecular Simulation
OverviewMany 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.
Primary SponsorComputational Molecular Science and Engineering Forum (21)

Chair

Cameron F. Abrams
Drexel University
Department of Chemical Engineering
Philadelphia, PA 19104
Phone Number: 215-895-2231
Fax Number: 215-895-5837
Email: cfa22@drexel.edu

CoChair

Marc-Olivier Coppens
The Isermann Department of Chemical and Biological Engineering
Rensselaer Polytechnic Institute
110 8th Street
Troy, NY 12189
Phone Number: 518-276-2671
Fax Number: 518-276-3089
Email: coppens@rpi.edu
A Conservative Algorithm For An On-The-Fly Change Of Resolution In Mixed Atomistic / Coarse-Grained Multiscale Simulations
Andreas Heyden and Donald G. Truhlar, Chemistry, University of Minnesota, 228 Smith Hall, 207 Pleasant Street S.E., Minneapolis, MN 55455
Coarse Molecular-Dynamics Analysis Of Structural Transitions In Condensed Matter
Miguel A. Amat, University of Massachusetts, Amherst, 686 North Pleasant Street; 214 Goessmann Laboratory, Amherst, MA 01003, Ioannis G. Kevrekidis, Department of Chemical Engineering, Princeton University, Engineering Quadrangle, Princeton, NJ 08544 and Dimitrios Maroudas, University of Massachusetts, Department of Chemical Engineering, Amherst, MA 01003
Multiscale Simulation Of The Self-Assembly Of Nonionic Poly(Oxyethylene) Alkyl Ether Surfactants
Joshua D. Moore, Department of Chemical and Biomolecular Engineering and Center for High Performance Simulation, North Carolina State University, Engineering Building I, Box 7905, 911 Partners Way, Raleigh, NC 27695-7905 and Keith E. Gubbins, Department of Chemical and Biomolecular Engineering and Center for High Performance Simulation, North Carolina State University, Engineering Building I, Box 7905, 911 Partners Way, Raleigh, NC 27695
Equilibration Of Cystine-Knotted Cyclic Peptides Using Hybrid Monte Carlo
Ramdas S. Pophale, Bioengineering, Rice University, 6100 Main Street - MS 142, Houston, TX 77005-1892, Robin Curtis, University of Manchester, PO Box 88, Sackville Street, Manchester, M 60 1QD, United Kingdom and Michael W. Deem, Bioengineering, Rice University, 6100 Main St - MS 142, Houston, TX 77005-1892
Coarse Molecular-Dynamics Analysis Of Polymorphic Transitions In Crystals Under Uniaxial Loading
Hadrian Djohari, Department of Chemical Engineering, University of Massachusetts, Amherst, 686 N Pleasant St, Amherst, MA 01375, Miguel A. Amat, University of Massachusetts, Amherst, 686 North Pleasant Street; 214 Goessmann Laboratory, Amherst, MA 01003, Frederick Milstein, Departments of Materials and Mechanical Engineering, University of California, Santa Barbara, Engineering II Bldg, Room 2355, Santa Barbara, CA 93106-5070, Ioannis G. Kevrekidis, Department of Chemical Engineering, Princeton University, Engineering Quadrangle, Princeton, NJ 08544 and Dimitrios Maroudas, Department of Chemical Engineering, University of Massachusetts, 159 Goessmann Laboratory, 686 N Pleasant Street, Amherst, MA 01003
Simulating Silica Aerogels With A Coarse-Grained Flexible Model And Langevin Dynamics
Lev D. Gelb, Department of Chemistry, Washington University in St. Louis, One Brookings Drive, St. Louis, MO 63130

Computational Molecular Science and Engineering Forum