304 Molecular Simulation and Modeling of Complex Molecules I

Tuesday, November 10, 2015: 8:30 AM - 11:00 AM
255B (Salt Palace Convention Center)

Description:
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties
Chair:
Diwakar Shukla Email: diwakar@illinois.edu
Co-Chair:
Mark J. Uline Email: uline@cec.sc.edu


8:30 AM
(304a) Polymers in Ionic Liquids
Arun Yethiraj


8:50 AM
(304b) Characterizing and Refining Coarse-Grained Models of Aromatic Macromolecules for Organic Photovoltaics Using Experimental Scattering Data
Eric Jankowski


9:10 AM
(304c) The Dynamics of Inhomogeneous Polymer Nanocomposites: A Dynamic Mean Field Approach
Huikuan Chao, Jason Koski, Benjamin Lindsay and Robert A Riggleman


9:30 AM
(304d) Hydration Structure and Dynamics of Poly(2-methacryloyloxyethyl phosphorylcholine)
Christoph Klein, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings


9:50 AM
(304e) Accurate Excited States of Photovoltaic Molecular Systems from Long-Range Corrected TDDFT Methods
Bryan Wong


10:10 AM
(304f) Heterogenous Morphology By Design - Harnessing Cloud to Quantify and Optimize Morphology
Olga Wodo and Baskar Ganapathysubramanian


10:30 AM
(304g) Coarse-Grained Simulations and Experiments of 2,5-Bis(3-alkylthiophen-2-yl)Thieno[3,2-b]Thiophene (BTTT) Oligomer Morphology for Organic Electronics Applications
Arthi Jayaraman, Hilary Marsh, Lei Zhang, Alejandro Briseņo and Ben Cherniawski
See more of this Group/Topical: Engineering Sciences and Fundamentals
<< Previous Session | Next Session >>