2013 AIChE Annual Meeting

Session: Multiscale and Molecular Modeling for Renewable Energy Systems

Contributions discussing multiscale and molecular modeling for renewable energy systems

Chair

Pfaendtner, J., University of Washington

Co-Chair

Payne, C. M., 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

Tummala, N. R., Mehraeen, S., Fu, Y. T., Brédas, J. L., Risko, C.

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

Koo, B., Clancy, P.

03:55 PM

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

Parthasarathi, R., Sun, N., Shi, J., Sale, K., Simmons, B., Singh, S.

04:15 PM

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

Markutsya, S., Devarajan, A., Gordon, M., Windus, T. L., Lamm, M. H.

04:35 PM

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

Knott, B. C., Crowley, M. F., Beckham, G.

04:55 PM

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

Lin, Y., Chu, J. W., Crowley, M. F., Beckham, G., Himmel, M. E.

05:15 PM

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

Mushrif, S. H., Krishnam, C. B.