2012 AIChE Annual Meeting

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

Chair

David S. Sholl, Georgia Institute of Technology

Co-Chair

Kristen Fichthorn, Pennsylvania State University

Presentations

06:00 PM

(178m) Toward a Systematic Coarse Grained Model of Phase Behavior in Assemblies of Colloidal Particles
Dimitrios Maroudas
(178af) DFT Study of Structural, Electronic Properties and Acidity of TiO2/USY
Na Wang, Yingzhe Yu
(178x) New Methods for High Throughput Screening of Porous Materials
Christopher E. Wilmer, Benjamin J. Sikora, Ki Chul Kim, Randall Snurr
(178w) GPU MCMC Developments: CBMC Nonpolar Molecules, Verlet Lists, and Architectural Optimizations
Kamel Ibrahem, Vincent Russo, Jeffrey Potoff
(178v) Simulations of Biomolecules in Nonaqueous Solvents
Jim Pfaendtner
(178u) A Theoretical Study of the Hydration of Methane
Alcione Garcia González, Daniel Porfirio Luis Jiménez, Humberto Saint-Martin
(178t) Modeling Nonspecific Interactions in Biology
Andrew D. White, Wenjun Huang, Ann K. Nowinski, Shaoyi Jiang
(178ae) Rational Design of DNA Functionalized Colloidal Particles
(178s) Using Molecular Simulations to Understand Wetting of Fluid Mixtures
(178r) Probing the Adsorptive Behaviour of MIL-53(Al) Using Light Organics (C1-C4)
Andrey I. Lyubchyk, Isabel A.A.C. Esteves
(178q) Optimum Phase-Dependent Lennard-Jones Energy Cross-Parameters for Phase Equilibrium
Suren Moodley, Kim Bolton
(178p) Linear Basis Function Approaches to Efficient Free Energy Calculations
Levi Naden, Tri T. Pham
(178ac) Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
Xiaochun Zhang, Zhiping Liu
(178o) Adsorption of Polar Compounds From Gas and Solution Phases Onto Zeolites
(178ad) All-Atom and United-Atom Simulations of Guanidinium-Based Ionic Liquids
Xiaochun Zhang, Xiaoqian Yao
(178n) Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
Thilanga P. Liyana-Arachchi, Francisco R. Hung
(178a) Microscopic and Macroscopic Properties of Interfacial Water
Raja Kirthi Kalluri
(178l) Ionic Liquids Confined in Nanoporous Materials: Effects of Pore Size, Morphology and Material
Ramesh Singh, Joshua D. Monk, Francisco R. Hung
(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
Joshua D. Monk, Ramesh Singh, Francisco R. Hung
(178ab) CO2-Induced Plasticization in Copolyimides Containing a Sulfone Group
Sadiye Velioglu, M. Göktug Ahunbay, S. Birgül Tantekin-Ersolmaz
(178j) Investigating β-Amyloid's Early Action On Hippocampal Neurons: A Computational Study
(178i) Towards More Efficient Enhanced Sampling Methods to Study Phase Transitions
Kenneth N. Ngale, Caroline Desgranges, Jerome Delhommelle
(178h) Vapor-Liquid Equilibria Using Monte Carlo Wang-Landau Simulations
Tsvetan Aleksandrov, Caroline Desgranges, Jerome Delhommelle
(178g) Adsorption of Carbon Dioxide in Irmofs Using Molecular Simulations
Jason M. Hicks, Caroline Desgranges, Jerome Delhommelle
(178f) Molecular Mechanisms for Self-Assembly in Neurodegenerative Diseases
Erica A. Hicks, Caroline Desgranges, Jerome Delhommelle
(178aa) An Asymptotically Consistent Approximant Method with Application to Soft and Hard-Sphere fluids
David A. Kofke
(178z) Slab-Based (SB) Ewald: An Efficient Lattice Sum Method for Lennard-Jones Fluids with 1-D Density Variations
Stan G. Moore, Dean R. Wheeler
(178e) Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition
Arezou Seifpour, Arthi Jayaraman, Steven R. Dahl
(178d) Molecular Simulation Studies Relating Polycation Architecture to the Structure and Thermodynamics of Polycation-DNA Complexes
Robert M. Elder, Arthi Jayaraman
(178c) Molecular Simulations of Blends of Conjugated Polymers and Fullerene Derivatives for Bulk Heterojunction Organic Solar Cells
Arthi Jayaraman
(178b) Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water From Molecular Dynamics Simulations
Pin-Kuang Lai
(178y) Rapid Determination of Entropy and Free Energy of Mixtures From Molecular Dynamics Simulations with the Two-Phase Thermodynamic Model
Pin-Kuang Lai