2014 AIChE Annual Meeting

Session: Multiscale and Molecular Modeling for Renewable Energy Systems

Contributions discussing multiscale and molecular modeling for renewable energy systems

Chair

Jeremy C. Palmer, Princeton University

Co-Chair

Jim Pfaendtner, University of Washington

Presentations

03:15 PM

(731a) Restraint-Free Coarse-Grain Modeling of a Crystalline Cellulose Fibril Based on Force Matching
Sergiy Markutsya, Ajitha Devarajan, Mark S. Gordon, Theresa L. Windus, Monica H. Lamm

03:35 PM

(731b) Ligand Binding Dynamics and Directionality in Cellulomonas Fimi Family 4 Carbohydrate Binding Modules
Abhishek A. Kognole, Christina M. Payne

03:55 PM

(731c) Understanding the Interactions of N-Methylmorpholine N-Oxide with Cellulose
Brooks D. Rabideau, Ahmed E. Ismail

04:15 PM

(731d) Transport of Pyrolysis Fragments in Cellulose – a Molecular Dynamics Study
Abdul Salam Mohammad, Jessica D. Murillo, Joseph J. Biernacki, Scott Northrup

04:35 PM

(731e) A Comparison of Coarse-Graining Approaches for Modeling Morphology in Push-Pull Polymers
Eric Jankowski, Dana Olson

04:55 PM

(731f) Molecular Properties for Renewable Energy Materials from Big Data
Johannes Hachmann

05:15 PM

(731g) Strategies Toward Enhanced Low-Pressure Volumetric Hydrogen Storage in Nanoporous Cryoadsorbents
Afsana Ahmed, Aaron W. Thornton, Kristina Konstas, Sridhar Kumar Kannam, Ravichandar Babarao, B. D. Todd, Anita J. Hill, Matthew R. Hill