Preliminary Program subject to change
21005 Multiscale Modeling and Simulation Methods
OverviewThis session will cover new methods for multiscale modeling and simulation. The focus will be on development and testing of new techniques. Methods for extending both the time scales and length scales accessible to detailed simulations are appropriate. Examples could include new linkages between ab initio and force field methods, accelerated molecular dynamics techniques, novel linkages between molecular dynamics and finite-element modeling, hierarchical approaches, and other hybrid methods.
Primary SponsorComputational Molecular Science and Engineering Forum (21)
Co-Sponsor(s)Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes (T3)

Chair

Randy Snurr
Associate Professor
Northwestern University
2145 Sheridan Road E136
Department of Chemical & Biological Engineering
Evanston, IL 60208
Phone Number: 847-467-2977
Fax Number: 847-467-1018
Email: snurr@northwestern.edu

CoChair

Monica H. Lamm
Assistant Professor
Department of Chemical Engineering
Iowa State University
Ames, IA 50011
Phone Number: 515.294.6533
Fax Number: 515.294.2689
Email: mhlamm@iastate.edu
Coarse Projective Molecular-Dynamics Integration for the Study 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, Princeton University, 6 Olden Street, Princeton, NJ 08544 and Dimitrios Maroudas, Chemical Engineering, University of Massachusetts, Amherst, 686 North Pleasant Street; 157B Goessmann Laboratory, Amherst, MA 01003
Development of a Multiscale Scheme for Modeling Fluid Phase Concentration Variations in Two Dimensions for Catalytic Flow Reactors
Debarshi Majumder, Northwestern University, E-136, 2145 Sheridan Road, Evanston, IL 60208 and Linda Broadbelt, Northwestern University, Department of Chemical Engineering, 2145 Sheridan Road E136, Evanston, IL 60208-3120
Multiscale Modeling of Receptor-Mediated Platelet Adhesion to Surfaces under Flow
Nipa Mody, Chemical Engineering, University of Rochester, 206 Gavett Hall RC Box 270166, Rochester, NY 14627 and Michael R. King, University of Rochester, Department of Chemical Engineering, 601 Elmwood Avenue, Box 639, Rochester, NY 14642
Spanning Time and Length Scales in Simulations of Polymer Solutions
O. Berk Usta, A.J.C LADD and Jason E. BUTLER, Chemical Engineering, University of Florida, Room 237 CHE PO Box 116005, Gainesville, FL 32611
Using Bead-Spring Repulsions to Model Entanglement Interactions in Brownian Dynamics of Bead-Spring Chains
Sean P. Holleran, Chemical Engineering, University of Michigan, 3074 HH Dow / 2300 Hayward Street, Ann Arbor, MI 48109 and Ronald G. Larson, University of Michigan, Department of Chemical Engineering, Ann Arbor, MI 48109
Peo/Pmma Blend: a Coarse-Grained Approach to Observe Entangled Dynamics
Praveen K. Depa, Pennsylvania State University, 115 Fenske Lab, University Park, PA 16802 and Janna K. Maranas, Chemical Engineering, Penn State University, 132C Fenske Lab, University Park, PA 16802

Computational Molecular Science and Engineering Forum