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

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

Sponsor:
Computational Molecular Science and Engineering Forum

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

Co-Chair:
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

(178ac) Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
Xiaochun Zhang, Zhiping Liu, Xiaomin Liu and Suojiang Zhang

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

(178ae) Rational Design of DNA Functionalized Colloidal Particles
Ian Jenkins

(178af) DFT Study of Structural, Electronic Properties and Acidity of TiO2/USY
Na Wang, Minhua Zhang and Yingzhe Yu

(178b) Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water From Molecular Dynamics Simulations
Pin-Kuang Lai and Shiang-Tai Lin

(178c) Molecular Simulations of Blends of Conjugated Polymers and Fullerene Derivatives for Bulk Heterojunction Organic Solar Cells
Hilary S. Marsh and Arthi Jayaraman

(178d) Molecular Simulation Studies Relating Polycation Architecture to the Structure and Thermodynamics of Polycation-DNA Complexes
Robert M. Elder and Arthi Jayaraman

(178e) Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition
Arezou Seifpour, Steven R. Dahl and Arthi Jayaraman

(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

(178j) Investigating β-Amyloid's Early Action On Hippocampal Neurons: A Computational Study
Natasha P. Wilson, Theresa A. Good and Mariajose Castellanos

(178k) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode: Effect of Charge Density, Pore Size and Pore Loading On Properties of Confined ILs
Nav Nidhi Rajput, Joshua D. Monk, Ramesh Singh and Francisco R. Hung

(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

(178m) Toward a Systematic Coarse Grained Model of Phase Behavior in Assemblies of Colloidal Particles
Ray M. Sehgal, David Ford and Dimitrios Maroudas

(178n) Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj and Francisco R. Hung

(178o) Adsorption of Polar Compounds From Gas and Solution Phases Onto Zeolites
Peng Bai, Michael Tsapatsis and J. Ilja Siepmann

(178p) Linear Basis Function Approaches to Efficient Free Energy Calculations
Levi Naden, Tri T. Pham and Michael R. Shirts
File available
(178q) Optimum Phase-Dependent Lennard-Jones Energy Cross-Parameters for Phase Equilibrium
Suren Moodley, Kim Bolton and Deresh Ramjugernath
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

(178s) Using Molecular Simulations to Understand Wetting of Fluid Mixtures
Vaibhaw Kumar and Jeffrey R. Errington

(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

(178v) Simulations of Biomolecules in Nonaqueous Solvents
Vance Jaeger and Jim Pfaendtner

(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

(178y) Rapid Determination of Entropy and Free Energy of Mixtures From Molecular Dynamics Simulations with the Two-Phase Thermodynamic Model
Pin-Kuang Lai and Shiang-Tai Lin

(178z) Slab-Based (SB) Ewald: An Efficient Lattice Sum Method for Lennard-Jones Fluids with 1-D Density Variations
Stan G. Moore and Dean R. Wheeler
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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