Session: Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session (2012 Annual Meeting)

Description:

COMSEF Poster session

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

David S. Sholl
Georgia Institute of Technology
School of Chemical & Biomolecular Engineering
311 Ferst Dr.
Atlanta, GA Email: david.sholl@chbe.gatech.edu

Co-Chair:

Kristen Fichthorn
Professor
Pennsylvania State University
Dept. of Chemical Engineering
University Park, PA 16802-4400
Phone Number: 814-863-4807
Email: fichthorn@psu.edu

Papers:

178a

Microscopic and Macroscopic Properties of Interfacial Water
Tuan A. Ho, The University of Oklahoma; Raja Kirthi Kalluri, The University of Oklahoma; Dimitrios V. Papavassiliou, The University of Oklahoma; Alberto Striolo, The University of Oklahoma

178aa

An Asymptotically Consistent Approximant Method with Application to Soft and Hard-Sphere ﬂuids
Nathaniel S. Barlow, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; Steven J. Weinstein, Rochester Institute of Technology; David A. Kofke, University at Buffalo, The State University of New York

178ab

CO2-Induced Plasticization in Copolyimides Containing a Sulfone Group
Sadiye Velioglu, Istanbul Technical University; M. Göktug Ahunbay, Istanbul Technical University; S. Birgül Tantekin-Ersolmaz, Istanbul Technical University

178ac

Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
Xiaochun Zhang, Institute of Process Engineering, Chinese Academy of Sciences; Zhiping Liu, Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology; Xiaomin Liu, Institute of Process Engineering, Chinese Academy of Sciences; Suojiang Zhang, Institute of Process Engineering, Chinese Academy of Sciences

178ad

All-Atom and United-Atom Simulations of Guanidinium-Based Ionic Liquids
Xiaomin Liu, Institute of Process Engineering, Chinese Academy of Sciences; Xiaochun Zhang, Institute of Process Engineering, Chinese Academy of Sciences; Xiaoqian Yao, Institute of Process Engineering, Chinese Academy of Sciences; Suojiang Zhang, Institute of Process Engineering, Chinese Academy of Sciences

178ae

Rational Design of DNA Functionalized Colloidal Particles
Ian Jenkins, University of Pennsylvania

178af

DFT Study of Structural, Electronic Properties and Acidity of TiO2/USY
Na Wang, Tianjin university; Minhua Zhang, tianjin university; Yingzhe Yu, tianjin university

178b

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water From Molecular Dynamics Simulations
Pin-Kuang Lai, National Taiwan University; Shiang-Tai Lin, National Taiwan University

178c

Molecular Simulations of Blends of Conjugated Polymers and Fullerene Derivatives for Bulk Heterojunction Organic Solar Cells
Hilary S. Marsh, University of Colorado at Boulder; Arthi Jayaraman, University of Colorado, Boulder

178d

Molecular Simulation Studies Relating Polycation Architecture to the Structure and Thermodynamics of Polycation-DNA Complexes
Robert M. Elder, University of Colorado at Boulder; Arthi Jayaraman, University of Colorado at Boulder

178e

Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition
Arezou Seifpour, University of Colorado at Boulder; Steven R. Dahl, University of Colorado at Boulder; Arthi Jayaraman, University of Colorado at Boulder

178f

Molecular Mechanisms for Self-Assembly in Neurodegenerative Diseases
Erica A. Hicks, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

178g

Adsorption of Carbon Dioxide in Irmofs Using Molecular Simulations
Jason M. Hicks, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

178h

Vapor-Liquid Equilibria Using Monte Carlo Wang-Landau Simulations
Tsvetan Aleksandrov, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

178i

Towards More Efficient Enhanced Sampling Methods to Study Phase Transitions
Kenneth N. Ngale, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

178j

Investigating β-Amyloid's Early Action On Hippocampal Neurons: A Computational Study
Natasha P. Wilson, University of Maryland, Baltimore County; Theresa A. Good, The National Science Foundation; Mariajose Castellanos, UMBC

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, Louisiana State University; Joshua D. Monk, Louisiana State University; Ramesh Singh, Louisiana State University; Francisco R. Hung, Louisiana State University

178l

Ionic Liquids Confined in Nanoporous Materials: Effects of Pore Size, Morphology and Material
Ramesh Singh, Louisiana State University; Nav Nidhi Rajput, Louisiana State University; Joshua D. Monk, Louisiana State University; Francisco R. Hung, Louisiana State University

178m

Toward a Systematic Coarse Grained Model of Phase Behavior in Assemblies of Colloidal Particles
Ray M. Sehgal, University of Massachusetts Amherst; David Ford, University of Massachusetts Amherst; Dimitrios Maroudas, University of Massachusetts Amherst

178n

Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
Thilanga P. Liyana-Arachchi, Louisiana State University; Kalliat T Valsaraj, Louisiana State University; Francisco R. Hung, Louisiana State University

178o

Adsorption of Polar Compounds From Gas and Solution Phases Onto Zeolites
Peng Bai, University of Minnesota; Michael Tsapatsis, University of Minnesota; J. Ilja Siepmann, University of Minnesota

178p

Linear Basis Function Approaches to Efficient Free Energy Calculations
Levi Naden, University of Virginia; Tri T. Pham, University of Virginia; Michael R. Shirts, University of Virginia

178q

Optimum Phase-Dependent Lennard-Jones Energy Cross-Parameters for Phase Equilibrium
Suren Moodley, University of KwaZulu-Natal, Howard College; Kim Bolton, University of Borås; Deresh Ramjugernath, University of KwaZulu-Natal, Howard College

178r

Probing the Adsorptive Behaviour of MIL-53(Al) Using Light Organics (C1-C4)
Fernando J.A.L. Cruz, Universidade Nova de Lisboa; Andrey I. Lyubchyk, Universidade Nova de Lisboa; Isabel A.A.C. Esteves, Universidade Nova de Lisboa; José P.B. Mota, Universidade Nova de Lisboa

178s

Using Molecular Simulations to Understand Wetting of Fluid Mixtures
Vaibhaw Kumar, University at Buffalo; Jeffrey R. Errington, University at Buffalo, The State University of New York

178t

Modeling Nonspecific Interactions in Biology
Andrew D. White, University of Washington; Wenjun Huang, University of Washington; Ann K. Nowinski, University of Washington; Shaoyi Jiang, University of Washington

178u

A Theoretical Study of the Hydration of Methane
Alcione Garcia González, Universidad Autónoma de Nuevo León; Daniel Porfirio Luis Jiménez, Universidad Nacional Autónoma de México; Humberto Saint-Martin, Universidad Nacional Autónoma de México

178v

Simulations of Biomolecules in Nonaqueous Solvents
Vance Jaeger, University of Washington; Jim Pfaendtner, University of Washington

178w

GPU MCMC Developments: CBMC Nonpolar Molecules, Verlet Lists, and Architectural Optimizations
Jason R. Mick, Wayne State University; Kamel Ibrahem, Wayne State University; Eyad Hailat, Wayne State University; Vincent Russo, Wayne State University; Loren Schwiebert, Wayne State University; Jeffrey Potoff, Wayne State University

178x

New Methods for High Throughput Screening of Porous Materials
Christopher E. Wilmer, Northwestern University; Benjamin J. Sikora, Northwestern University; Ki Chul Kim, Georgia Institute of Technology; Randall Snurr, Northwestern University

178y

Rapid Determination of Entropy and Free Energy of Mixtures From Molecular Dynamics Simulations with the Two-Phase Thermodynamic Model
Pin-Kuang Lai, National Taiwan University; Shiang-Tai Lin, National Taiwan University

178z

Slab-Based (SB) Ewald: An Efficient Lattice Sum Method for Lennard-Jones Fluids with 1-D Density Variations
Stan G. Moore, Brigham Young University; Dean R. Wheeler, Brigham Young University

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