557 Multiscale and Molecular Modeling for Renewable Energy Systems

Wednesday, November 6, 2013: 3:15 PM
Franciscan A (Hilton)
Description:
Contributions discussing multiscale and molecular modeling for renewable energy systems

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Alternative Energy & Enabling Technologies (T4E)

Chair:
Jim Pfaendtner
Email: jpfaendt@uw.edu

Co-Chair:
Christina M. Payne
Email: christy.payne@uky.edu


3:15 PM
(557a) Materials-Scale Implications of Solvent and Temperature On [6,6]-Phenyl-C61-Butyric Acid Methyl Ester (PCBM): A Theoretical Perspective
Naga Rajesh Tummala, Shafigh Mehraeen, Yao-Tsung Fu, Chad Risko and Jean-Luc Brédas

3:35 PM
(557b) Optimizing the Fabrication of All-Organic Solar Cells: A Kinetic Monte Carlo Study of Fullerene Adsorption in Phthalocyanine-Based Covalent Organic Frameworks
Brian Koo and Paulette Clancy

3:55 PM
(557c) Insights Into Ionic Liquids Pretreatment On Lignocellulosic Biomass From Molecular Modeling Studies
Ramakrishnan Parthasarathi, Jian Shi, Ning Sun, Kenneth Sale, Blake A. Simmons and Seema Singh

4:15 PM
(557d) Deriving Coarse-Grained Models for Crystalline Cellulose Based On Force Matching
Sergiy Markutsya, Ajitha Devarajan, Mark Gordon, Theresa L. Windus and Monica H. Lamm

4:35 PM
(557e) Breaking Down Cellulose – the Catalytic Mechanism of a Key Cellulase Elucidated By Path Sampling
Brandon C. Knott, Michael F. Crowley and Gregg T. Beckham

4:55 PM
(557f) Cellulase Peripheral Loops Facilitate Complexation On Cellulose Via Whole-Path Stabilization
Yuchun Lin, Jhih-Wei Chu, Michael F. Crowley, Gregg T. Beckham and Michael E. Himmel

5:15 PM
(557g) Isomerization and Epimerization of Sugars Using Homogeneous and Heterogeneous Catalysts in Aqueous Media: A Multiscale Molecular Modeling Investigation
Samir H. Mushrif and Chethana B. Krishnam
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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