Session: Molecular and Multiscale Modeling for Renewable Energy Systems (2011 Annual Meeting)

Tuesday, October 18, 2011: 12:30 PM

Conrad D (Hilton Minneapolis)

Description:

Papers are sought in the general area of application of molecular and multiscale simulation to energy systems. Of specific interest are applications of simulation to address problems in renewable energy in bioenergy, solar energy production, hydrogen production, and carbon capture and conversion. Other alternative energy-based contributions are also solicited. Both application-based studies as well as new theoretical developments to address energy challenges are welcome.

Sponsor:

Computational Molecular Science and Engineering Forum

Co-Sponsor(s):

Sustainable Engineering Forum (23), Catalysis and Reaction Engineering Division (20)

Chair:

Jim Pfaendtner
Email: jpfaendt@uw.edu

Co-chairs:

Kenneth M. Benjamin
Email: kenneth.benjamin@sdsmt.edu

Gregg T. Beckham
Email: gregg.beckham@nrel.gov

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 and David Sholl

12:50 PM

(318b) Molecular Dynamics Studies of Diffusion and Solvation of Rubidium Bromide Solutions In Nanoconfinement
Katherine A. Phillips, Jeremy C. Palmer and Keith E. Gubbins

1:10 PM

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

1:30 PM

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

1:50 PM

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

2:10 PM

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

2:30 PM

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

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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