Session: Poster Session: Computational Molecular Science and Engineering Forum (2011 Annual Meeting)

Monday, October 17, 2011: 6:00 PM

Exhibit Hall B (Minneapolis Convention Center)

Description:

Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

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

Co-Chair:

Kristen Fichthorn
Email: fichthorn@psu.edu

(190a) Molecular Modeling and Simulation for Closed-Loop Liquid-Liquid Immiscibility Behavior of Poly(ethylene oxide) In Aqueous Solution
Amir Vahid and JRichard Elliott

(190aa) Polymorph Selection During the Crystallization of Iron Under the Conditions of Earth's Inner Core
John Persson, Jason M. Hicks, Caroline Desgranges and Jerome Delhommelle

(190ab) Predicting the Solubility of Pharmaceutical Solids by Molecular Simulation
Andrew S. Paluch and Edward J. Maginn

(190ac) Measurements of Solvents Properties for CO2 Capture Applications
Mohamed S. Elanany

(190ad) A Comparative Study On the Enhanced Sampling of Small Peptides
Michael A. Deighan and Jim Pfaendtner

(190ae) Substrate Binding Affinity and Proton Translocation Studies for Lactose Permease of E. Coli
Pushkar Y. Pendse and Jeffery Klauda

(190af) Homology Modeling and Molecular Dynamics Simulations of a Bi-Directional Membrane Bound Hydrogenase From R. Eutropha H16
Shawn A. Buckley and Paul Frymier

(190ag) Functionalized Calixarene Based Surfaces for Highly Selective Protein Capture
Samrish Variyath and Vadim Guliants

(190ah) Molecular and Coarse-Grained Analysis of Flap Motion In Lipase Enzymes
Patrick R. Burney and Jim Pfaendtner

(190ai) A Molecular Simulation Study of the Adsorption of Polycyclic Aromatic Hydrocarbons and Ozone On Atmospheric Ice Films
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj and Francisco R. Hung

(190aj) Characterization of Bimetallic Electrocatalytic Nanoparticles On Boron-Doped Carbon Supports
Zhongtao Zhang and C. Heath Turner

(190ak) Evaluation of Density Functional Theory (DFT+U) to Describe Doped Cerium Oxide Surfaces
Matthew D. Krcha, Micheal J. Janik and Kerry.M. Dooley

(190al) Parameterization of ReaxFF Force Field for Pd-Ceria From First Principles DFT Calculations
Thomas Patrick Senftle, Adri C.T. van Duin and Michael Janik

(190an) Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble
Tsvetan Aleksandrov, Erica A. Kastl, Caroline Desgranges and Jerome Delhommelle

(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
Jason M. Hicks, Andrew Magness, Caroline Desgranges and Jerome Delhommelle

(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation
Taku Watanabe and David S. Sholl

(190aq) Accelerating Simulations In the Gibbs and Canonical Ensembles with GPUs
Jason R. Mick and Jeffrey J. Potoff

(190ar) Nanoarchitecture Conformational Deformities, Stability and Energy Predictions: Supramolecular Deoxyribose Nucleic Acid and Functionalized Carbon Nanotube In Silico Conjugates
Riaz A. Khan

(190b) EOMIP-CCSD for Ground and Excited States Energies of Open-Shell Systems with Spin-Orbital Coupling
Zheyan Tu and Fan Wang

(190c) Recovering Single-Molecule Energetics and Kinetics From Force Spectroscopy and Steered Simulations
Gaurav Arya, Arijit Maitra and Dario Meluzzi

(190d) Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation
Ioannis G. Economou, Nuno M. Garrido, António J. Queimada, Miguel Jorge and Eugenia A. Macedo

(190e) Obtaining Protein Solvent Accessible Surface Area (SASA) When Structural Data Is Unavailable Using Osmotic Pressure
Devin W. M^cBride and Victor G. J. Rodgers

(190f) 12

(190g) Development of N-Functionalized Imidazoles for Industrial Gas Capture
Jerrad A. Thomas, Zhongtao Zhang, Matthew S. Shannon, Jason E. Bara and C. Heath Turner

(190h) Water Molecule Behaviors In TiO2 Nano-Slits with Heterogeneous Modification by Carbon
Ming-Jie Wei, Xiaohua Lu and Linghong Lu

(190i) Influence of Pore Geometry On the Structural and Dynamic Properties of Confined Ionic Liquids
Joshua D. Monk, Ramesh Singh, Harsha Dissanayake, Garrett Dupre, Minhtrang Do and Francisco R. Hung

(190j) Structural and Dynamical Properties of the Ionic Liquid [BMIM+][PF6-] Confined Inside a Graphitic Slit Pore
Ramesh Singh, Joshua D. Monk and Francisco R. Hung

(190k) Theoretical Investigation of the Mechanism for [Emim]Ac Dissolve Cellulose
Zhen-Dong Ding and Hai-Jun Wang

(190l) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode
Nav Nidhi Rajput, Joshua D. Monk, Ramesh Singh and Francisco R. Hung

(190m) OpenTox: In Silico Toxicity Prediction for Chemical Safety
David Gallagher, Sunil Chawla and Barry Hardy

(190n) MD Simulation of CO2/CH4 Gas Separation with Hybrid Membrane
Zhenxing Wang and Luke E. K. Achenie

(190o) Computation Design of Ionic Liquids for Thermal Energy Storage
Amirhossein Mehrkesh and Arunprakash T. Karunanithi

(190p) Investigation of the Hyperthermal Collisions of Atomic Oxygen with Graphene Using ReaxFF Reactive Force Field
Sriram Goverapet Srinivasan and Adri C.T. van Duin

(190q) Multiscale Molecular Modeling of the Host-Guest Interactions of PAMAM Dendrimers with Organic Species
Seung Ha Kim and Monica H. Lamm

(190r) Molecular Simulations of Network Polymers of Intrinsic Microporosity: Structure Generation by a Simulated Polymerization Algorithm and Gas Adsorption Studies
Lauren J. Abbott, Kyle E. Hart, Ping Lin and Coray M. Colina

(190s) A Coarse-Grained Model for Polyethylene Glycol (PEG) Polymer
Qifei Wang, David J Keffer and Donald M. Nicholson

(190t) Effective Potential Between Nanoparticles In Suspension
Gary S. Grest, Qifei Wang, Pieter in 'T. Veld and David J. Keffer

(190u) Multi-Scale Modeling of a Cathode/Electrolyte Interface In Proton Exchange Membrane Fuel Cells (PEMFCs)
Kuan-Yu Yeh, Michael V. Glasspool, Michael J. Janik and Janna K. Maranas

(190v) Computer Simulation of Carbon Nanotubes In Liquid Crystalline Solvents
Shivkumar Bale and Francisco R. Hung

(190w) Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
Beat Buesser, Arto J. Gröhn and Sotiris E. Pratsinis

(190y) Molecular Simulation of the Nucleation and Growth of C60 Nanoparticles From the Supersaturated Vapor and From the Undercooled Liquid
Kenneth N. Ngale, Caroline Desgranges and Jerome Delhommelle

(190z) Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles
Serges E. Tatsinkou, Caroline Desgranges and Jerome Delhommelle

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