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Modeling and Simulation of Polymers I

Monday, October 17, 2011: 12:30 PM
L100 B (Minneapolis Convention Center)

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:
Ahmed E. Ismail
Email: aei@alum.mit.edu

Co-Chair:
Vibha Kalra
Email: vibha.kalra@drexel.edu



12:30 PM
(103a) Coarse-Graining of Nanocoating Using MARTINI Force Field for Mechanical Property Evaluation
Rohan Uttarwar, Jeffrey Potoff and Yinlun Huang


12:55 PM
(103b) Morphology Dependent Hydrophobic Drug Partitioning In PEO-PCL Micelles Investigated with Coarse-Grained Molecular Dynamics
Sharon M. Loverde, Michael L. Klein and Dennis E. Discher


1:20 PM
(103c) A Comparison Between Polymer Salt and Ionomer for Battery Applications
Kan-Ju Lin, Katherine Li and Janna Maranas


1:45 PM
(103d) Simulation of Gas Diffusion In Polymer Nanocomposites
Ben Hanson and Venkat Ganesan


2:10 PM
(103e) Analysis of AFM Results with MD Calculations On Single-Molecule Stretching of Poly(ethylene oxide) In Water and Hexane
Mangesh Chaudhari and Lawrence R. Pratt


2:35 PM
(103f) Molecular Dynamics Simulations of An Oxidized Vapor-Grown Carbon Nanofiber and Vinyl Ester Resin Interactions Leading to a Possible Interphase Formation In the Cured Nanocomposite
Changwoon Jang, Sasan Nouranian, Thomas E. Lacy, Steven R. Gwaltney, Hossein Toghiani and Charles U. Pittman Jr.
See more of this Group/Topical: Materials Engineering and Sciences Division
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