Session: Multiscale Modeling and Characterization of Polymers (2009 Annual Meeting)

Description:

This session focuses on multiscale simulation to characterize the behavior of polymeric materials and produce insight into structure property relationships. The appropriate simulation protocols span or connect two or more scales of time, size or detail in the polymeric materials.

Sponsor:

Polymers

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Co-chairs:

Dr. Manolis Doxastakis and Ahmed E. Ismail

Papers:

621a

Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Photovoltaic Applications
David M. Huang, University of California, Davis; Khanh Do, University of California, Davis; Roland Faller, University of California, Davis; Adam J. Moulé, University of California, Davis

621b

A Systematic Coarse-Graining Method to Predict the Properties of Polymer Nanocomposites
Youthachack Landry Khounlavong, University of Texas at Austin; Venkat Ganesan, University of Texas at Austin; Victor Pryamitsyn, The University of Texas at Austin

621c

Computational Modeling of Polymer Encapsulated Nanoparticles Using Self-Consistent Field Theory
Tanya L. Chantawansri, University of California, Santa Barbara and Army Research Laboratory (AMSRD-ARL-WM-MA); Carlos J. Garcia-Cervera, University of California, Santa Barbara; Hector D. Ceniceros, University of California Santa Barbara; Glenn H. Fredrickson, University of California, Santa Barbara

621d

Kinetic Monte Carlo Simulation of Branch-Length Distribution in the Seeded, Semibatch Emulsion Polymerization of Butyl Acrylate
Jonathan A. Rawlston, Georgia Institute of Technology; Martha Grover, Georgia Institute of Technology; F. Joseph Schork, University of Maryland

621e

Molecular Dynamics of Continuous Chains: A Reduced-Order Simulation Model
Aruna Mohan, University of California, Santa Barbara; Glenn Fredrickson, University of California, Santa Barbara

621f

Computational Design of Polymer-Clay Nanocomposites: A Multiscale Hierarchical Approach for Barrier Property Prediction
Jie Xiao, Wayne State University; Yinlun Huang, Wayne State University

See more of this Group/Topical: Materials Engineering and Sciences Division

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