178 Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session

Monday, October 29, 2012: 6:00 PM
Hall B (Convention Center )
COMSEF Poster session

Computational Molecular Science and Engineering Forum

David S. Sholl
Email: david.sholl@chbe.gatech.edu

Kristen Fichthorn
Email: fichthorn@psu.edu

- indicates paper has an Extended Abstract file available on CD.

(178a) Microscopic and Macroscopic Properties of Interfacial Water
Tuan A. Ho, Raja Kirthi Kalluri, Dimitrios V. Papavassiliou and Alberto Striolo

(178aa) An Asymptotically Consistent Approximant Method with Application to Soft and Hard-Sphere fluids
Nathaniel S. Barlow, Andrew J. Schultz, Steven J. Weinstein and David A. Kofke

(178ab) CO2-Induced Plasticization in Copolyimides Containing a Sulfone Group
Sadiye Velioglu, M. Göktug Ahunbay and S. Birgül Tantekin-Ersolmaz

(178ad) All-Atom and United-Atom Simulations of Guanidinium-Based Ionic Liquids
Xiaomin Liu, Xiaochun Zhang, Xiaoqian Yao and Suojiang Zhang

(178f) Molecular Mechanisms for Self-Assembly in Neurodegenerative Diseases
Erica A. Hicks, Caroline Desgranges and Jerome Delhommelle

(178g) Adsorption of Carbon Dioxide in Irmofs Using Molecular Simulations
Jason M. Hicks, Caroline Desgranges and Jerome Delhommelle

(178h) Vapor-Liquid Equilibria Using Monte Carlo Wang-Landau Simulations
Tsvetan Aleksandrov, Caroline Desgranges and Jerome Delhommelle

(178i) Towards More Efficient Enhanced Sampling Methods to Study Phase Transitions
Kenneth N. Ngale, Caroline Desgranges and Jerome Delhommelle

(178l) Ionic Liquids Confined in Nanoporous Materials: Effects of Pore Size, Morphology and Material
Ramesh Singh, Nav Nidhi Rajput, Joshua D. Monk and Francisco R. Hung

(178n) Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj and Francisco R. Hung
File available
(178r) Probing the Adsorptive Behaviour of MIL-53(Al) Using Light Organics (C1-C4)
Fernando J.A.L. Cruz, Andrey I. Lyubchyk, Isabel A.A.C. Esteves and José P.B. Mota

(178t) Modeling Nonspecific Interactions in Biology
Andrew D. White, Wenjun Huang, Ann K. Nowinski and Shaoyi Jiang

(178u) A Theoretical Study of the Hydration of Methane
Alcione Garcia González, Daniel Porfirio Luis Jiménez and Humberto Saint-Martin

(178w) GPU MCMC Developments: CBMC Nonpolar Molecules, Verlet Lists, and Architectural Optimizations
Jason R. Mick, Kamel Ibrahem, Eyad Hailat, Vincent Russo, Loren Schwiebert and Jeffrey Potoff

(178x) New Methods for High Throughput Screening of Porous Materials
Christopher E. Wilmer, Benjamin J. Sikora, Ki Chul Kim and Randall Snurr