2011 Annual Meeting

Session: Molecular and Multiscale Modeling for Renewable Energy Systems

Chair

Jim Pfaendtner, University of Washington

Presentations

12:30 PM

(318a) Accurate Treatment of Electrostatics During Molecular Simulations In Nanoporous Crystals without Assigning Point Charges to Framework Atoms: Application In Material Selection for Flue Gas Separation
Taku Watanabe, David S. Sholl

12:50 PM

(318b) Molecular Dynamics Studies of Diffusion and Solvation of Rubidium Bromide Solutions In Nanoconfinement
Keith E. Gubbins

01:10 PM

(318c) An Electronic Structure Based Understanding of Amine-Carbon Dioxide Interactions for CO2 Capture
Anita S. Lee, John R. Kitchin

01:30 PM

(318d) Engineering Protein-Carbohydrate Binding Affinity Via Glycosylation: A General Strategy to Improve Cellulase Performance
Courtney B. Taylor, Clare McCabe, Lintao Bu, Michael F. Crowley

01:50 PM

(318e) Multi-Scale Models for Poly (1, 3-cyclohexadiene) (PCHD) Polymer
Suxiang Deng, Jimmy W. Mays, David J. Keffer

02:10 PM

(318f) Band Gap Engineering In Donor-Acceptor Conjugated Copolymers
Ying-Chieh Hung

02:30 PM

(318g) Structure and Diffusion of Furans and Other Cellulose-Derived Compounds In Solvents Via MD Simulation
Brooks D. Rabideau, Ahmed E. Ismail