200 Atomistic and Molecular Modeling and Simulation of Polymers

Monday, November 14, 2016: 3:15 PM - 5:45 PM
Continental 1 (Hilton San Francisco Union Square)
Description:
This session focuses generally on simulation of polymeric materials. Topics of interest include, but are not limited to, development of new modeling and simulation techniques, application of modeling and simulation to provide insight into the properties and behavior of polymeric materials, and the development and use of multiscale techniques for polymeric materials. ***Note to faculty candidates: please include a note to the session chair during submission to alert them to your status*** +++Note: this session will be sorted jointly with Multiscale and Coarse-Grained Modeling of Polymers. Authors may submit to either session.+++

Sponsor:
Polymers

Chair:
Ahmed E. Ismail
Email: ahmed.ismail@mail.wvu.edu

Co-Chair:
Christopher R. Iacovella
Email: c.iacovella@vanderbilt.edu


3:15 PM
(200a) In Silico Design to Catalyze Materials Breakthroughs
Coray M. Colina

3:45 PM
(200b) Understanding Relationships Between Molecular Structures and Thermomechanical Properties of Thermosetting Polymers with Novel Bio-Based Building Blocks
Jung Ho Yang, Fengshuo Hu, Giuseppe R. Palmese and Cameron F. Abrams

4:00 PM
(200c) Predicting the Binary Interaction Parameter Chi for Polymer Pairs from Oligomer Simulations
Qile Chen, Timothy P. Lodge and J. Ilja Siepmann

4:15 PM
(200d) Uniaxial, Biaxial, and Shear Deformation of Simulated Amorphous Cis-, Trans-1, 4-Polybutadiene Chains
Suvrajyoti Kar and Michael L. Greenfield

4:30 PM
(200e) Choline and Phosphoryl Contributions to Hydration Structure and Dynamics of Poly(2-methacryloyloxyethyl phosphorylcholine)
Christoph Klein, William L. Roussell, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings

4:45 PM
(200f) Nonequilibrium Molecular Dynamics Simulations of Entangled Polymer Melts and Solutions Undergoing Planar Elongational Flows
Mohammad Hadi Nafar Sefiddashti, Brian J. Edwards and Bamin Khomami

5:00 PM
(200g) Using Molecular Simulation to Develop a Physically-Based Materials Genome for Semicrystalline Polymer Nucleating Agents
Alexander Bourque and Gregory C. Rutledge

5:15 PM
(200h) Yield and Failure Behavior Investigated for Cross-Linked Phenolic Resins Using Molecular Dynamics
Joshua D. Monk, Charles W. Bauschlicher Jr. and John W. Lawson

5:30 PM
(200i) A Reactive Molecular Dynamics Simulation of the Thermal Decomposition in Graphene-Reinforced Polyethylene Oxide
Farzin Rahmani, Sasan Nouranian and Mina Mahdavi
See more of this Group/Topical: Materials Engineering and Sciences Division
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