Session: Modeling and Simulation of Polymers (2010 Annual Meeting)

Description:

This session focuses generally on simulation of polymeric materials. Topics of interest include, but are not limited to, development of new simulation/modeling techniques, application of modeling/simulation to provide insight into the properties and behavior of polymeric materials, and the development and use of multi-scale techniques for polymeric materials.

Sponsor:

Polymers

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Manolis Doxastakis
University of Houston
Department of Chemical and Biomolecular Engineering
S222 Engineering Bldg. 1
Houston, TX 77204
Phone Number: 713-743-4319
Fax Number: 713-743-4323
Email: edoxastakis@uh.edu

Co-Chair:

Peter Ludovice
Georgia Institute of Technology
School of Chemical & Biomolecular Engineering
311 Ferst Dr.
Atlanta, GA 30332-0100
Phone Number: 404-894-1835
Email: pete.ludovice@chbe.gatech.edu

Papers:

545a

Mapping of Atomistic Simulation Data for the Dynamics of Entangled Polymers Onto the Tube Model: Calculation of the Segment Survival Probability Function for Mono- and Bi-Disperse Melts and Comparison with Modern Tube Models
Chunggi Baig, The University of Patras; Pavlos Stephanou, The University of Patras; Georgia Tsolou, Senior Researcher; Vlasis Mavrantzas, University of Patras; Martin Kroger, ETH-Zurich

545b

Coarse-Grained Molecular Dynamics Simulation of PET
Qifei Wang, University of Tennessee; David Keffer, The University of Tennessee; Don M. Nicholson, Oak Ridge National Laboratory; Brock Thomas, Eastman Chemical Company

Break

545c

Effect of Nano-Confinement On Cure Kinetics of Highly Cross-Linked Epoxy: A Molecular Simulation Study
Po-Han Lin, Texas Tech University; Rajesh Khare, Texas Tech University

545d

Structure of Polymer Melt in the Proximity of Nanoparticles
Yogendra N. Pandey, University of Houston; Manolis Doxastakis, University of Houston

545e

Dynamics of Semiflexible Chains and Rings in Confinement
Yeng-Long Chen, Academia Sinica; Jen-Fang Chang, Academia Sinica

545f

Detailed Molecular-Dynamics Study On Structural and Dynamical Properties of Unentangled Ring Polyethylene Melts: Comprehensive Analysis of the Rouse Theory and Simulation
Georgia Tsolou, Senior Researcher; Nikos Stratikis, University of Patras; Chunggi Baig, The University of Patras; Pavlos Stephanou, The University of Patras; Vlasis Mavrantzas, University of Patras

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

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