731 Multiscale and Molecular Modeling for Renewable Energy Systems

Thursday, November 20, 2014: 3:15 PM
212 (Hilton Atlanta)
Description:
Contributions discussing multiscale and molecular modeling for renewable energy systems

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Global Nuclear and Solar Energy for the 21st Century (T4B), Alternative Energy & Enabling Technologies (T4E)

Chair:
Jeremy C. Palmer
Email: jcpalmer@princeton.edu

Co-Chair:
Jim Pfaendtner
Email: jpfaendt@uw.edu


3:15 PM
(731a) Restraint-Free Coarse-Grain Modeling of a Crystalline Cellulose Fibril Based on Force Matching
Sergiy Markutsya, Ajitha Devarajan, Mark S. Gordon, Theresa L. Windus and Monica H. Lamm

3:35 PM
(731b) Ligand Binding Dynamics and Directionality in Cellulomonas Fimi Family 4 Carbohydrate Binding Modules
Abhishek A. Kognole and Christina M. Payne

3:55 PM
(731c) Understanding the Interactions of N-Methylmorpholine N-Oxide with Cellulose
Brooks D. Rabideau and Ahmed E. Ismail

4:15 PM
(731d) Transport of Pyrolysis Fragments in Cellulose – a Molecular Dynamics Study
Abdul Salam Mohammad, Jessica D. Murillo, Joseph J. Biernacki and Scott Northrup

4:35 PM
(731e) A Comparison of Coarse-Graining Approaches for Modeling Morphology in Push-Pull Polymers
Eric Jankowski and Dana Olson

4:55 PM
(731f) Molecular Properties for Renewable Energy Materials from Big Data
Johannes Hachmann
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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