2013 AIChE Annual Meeting

Session: Multiscale and Molecular Modeling for Renewable Energy Systems

Contributions discussing multiscale and molecular modeling for renewable energy systems

Chair

Jim Pfaendtner, University of Washington

Co-Chair

Christina M. Payne, University of Kentucky

Presentations

03:15 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, Jean-Luc Brédas, Chad Risko

03:35 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, Paulette Clancy

03:55 PM

(557c) Insights Into Ionic Liquids Pretreatment On Lignocellulosic Biomass From Molecular Modeling Studies

Ramakrishnan Parthasarathi, Ning Sun, Jian Shi, Kenneth Sale, Blake Simmons, Seema Singh

04:15 PM

(557d) Deriving Coarse-Grained Models for Crystalline Cellulose Based On Force Matching

Sergiy Markutsya, Ajitha Devarajan, Mark Gordon, Theresa L. Windus, Monica H. Lamm

04:35 PM

(557e) Breaking Down Cellulose – the Catalytic Mechanism of a Key Cellulase Elucidated By Path Sampling

Brandon C. Knott, Michael F. Crowley, Gregg Beckham

04:55 PM

(557f) Cellulase Peripheral Loops Facilitate Complexation On Cellulose Via Whole-Path Stabilization

Yuchun Lin, Jhih-Wei Chu, Michael F. Crowley, Gregg Beckham, Michael E. Himmel

05:15 PM

(557g) Isomerization and Epimerization of Sugars Using Homogeneous and Heterogeneous Catalysts in Aqueous Media: A Multiscale Molecular Modeling Investigation

Samir H. Mushrif, Chethana B. Krishnam