338 Multiscale and Coarse-Grained Modeling of Polymers

Tuesday, November 18, 2014: 12:30 PM
International 9 (Marriott Marquis Atlanta)
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. ***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 Atomistic and Molecular Modeling and Simulations of Polymers. Authors may submit to either session.+++

Sponsor:
Polymers

Chair:
Robert A Riggleman
Email: rrig@seas.upenn.edu

Co-Chair:
Ateeque Malani
Email: amalani@iitb.ac.in


12:30 PM
(338a) Invited Talk: Pattern Formation in Block Copolymer and Grafted Nanoparticle Thin Films
Athanassios Z. Panagiotopoulos

1:00 PM
(338b) Effect of Polydispersity in Grafts and Matrix on the Morphology of Polymer Grafted Nanoparticle Filled Polymer Nanocomposites
Tyler B. Martin and Arthi Jayaraman

1:15 PM
(338c) Systematic and Simulation-Free Coarse Graining of Polymer Melts
Delian Yang and Qiang (David) Wang

1:30 PM
(338d) Trading Certainty for Speed: Extrapolating Uncertainty Due to Coarse-Graining of Molecular Dynamics Simulations
Paul Patrone, Thomas Rosch and Frederick R. Phelan Jr.

1:45 PM
(338e) Multiresolution Modeling of Polymers: Wavelet-Based Reconstruction
Carl Simon Adorf, Animesh Agarwal, Christopher R. Iacovella and Ahmed E. Ismail

2:00 PM
(338f) Derivation of Coarse-Grained Lipid Potentials Using Multi-State Iterative Boltzmann Inversion
Timothy C. Moore, Christopher R. Iacovella, Shan Guo and Clare McCabe

2:15 PM
(338g) Structure and Rheology of Polymer Solutions from Coarse-Grained Molecular Dynamics Simulations: Effects of Polymer Concentration, Solvent Quality and Geometric Confinement
Yutian Yang and Radhakrishna Sureshkumar

2:30 PM
(338h) Molecular Simulation Based Analysis of Stress Dissipation and Polymer Strength Near a Surface
Sanat Mohanty, Sudip Pattanayek and Sunil Kumar

2:45 PM
(338i) Multiscale Simulations of Thermal Annealing of P3HT:PCBM Active Layers in Bulk Heterojunctions
Jan Michael Carrillo, Rajeev Kumar, Monojoy Goswami, S. Michael Kilbey and Bobby G. Sumpter
See more of this Group/Topical: Materials Engineering and Sciences Division
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