Session: Poster Session: Computational Molecular Science and Engineering Forum (2010 Annual Meeting)

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:

Kristen A. Fichthorn
Professor
Pennsylvania State University
Chemical Engineering
University Park, PA 16802
Phone Number: 814 863 4807
Fax Number: 814 865 7846
Email: fichthorn@psu.edu

Co-Chair:

Clare McCabe
Associate Professor
Vanderbilt University
Department of Chemical and Biomolecular Engineering and Dept. of Chemistry
Nashville, TN 37235
Phone Number: 615-322-6853
Email: c.mccabe@vanderbilt.edu

Papers:

184a

Molecular Modeling of Structural and Dynamic Properties of Highly Cross-Linked Epoxy
Po-Han Lin, Texas Tech University; Rajesh Khare, Texas Tech University

184b

Cavity Size, Sorption and Transport Characteristics of Thermally Rearranged (TR) Polymers
Yingying Jiang, University of Texas at Austin

184c

Structure Generation and Gas Adsorption Simulations of Microporous Poly(dichloroxylene) Networks
Lauren J. Abbott, Pennsylvania State University; Coray M. Colina, Pennsylvania State University

184d

Relationship Between Metal Organic Frameworks Structure and Hydrogen Adsorption and Diffusion
Nethika S. Suraweera, University of Tennessee; Ruichang Xiong, University of Tennessee; Johnathan P. Luna, University of Tennessee; Donald M. Nicholson, Oak Ridge National Laboratory; Parag Adhangale, University of Tennessee; David J. Keffer, University of Tennessee

184e

Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)
Ruichang Xiong, University of Tennessee; David J. Keffer, University of Tennessee; Parag Adhangale, University of Tennessee; Bryant L. Doss, West Virginia University; James P. Lewis, West Virginia University; Andrea Michalkova, Jackson State University; Jerzy Leszczynski, Jackson State University

184f

A Computational Study of the Behavior of Ionic Liquids Confined Inside Multi-Walled Carbon Nanotubes
Ramesh Singh, Louisiana State University; Joshua D. Monk, Louisiana State University; Francisco R. Hung, Louisiana State University

184g

Adsorption and Structure of Platinum Nanoparticles On Boron-Doped Carbon Supports
Zhongtao Zhang, University of Alabama; C. Heath Turner, University of Alabama; Katherine Phillips, North Carolina State University; Ashley Rice, University of Alabama; Wei An, University of Alabama; Chethan Acharya, University of California at San Diego; Chandan Srivastava, Indian Institute of Science; GiHan Kwon, University of Alabama; Tonya Klein, University of Alabama; Gregory Thompson, University of Alabama

184h

Evaluation of the Influence of Metal-Support Interactions On the Catalytic Activity of Pd-Ceria Using Density Functional Theory and Ab Initio Thermodynamics
Adam D. Mayernick, Pennsylvania State University; Michael Janik, Pennsylvania State University-University Park

184i

Interfacial Water Structure On Silica Surface: Force Field Effects
Tuan A. Ho, The University of Oklahoma; Dimitrios Argyris, The University of Oklahoma; Dimitrios V. Papavassiliou, The University of Oklahoma; Alberto Striolo, The University of Oklahoma; Lloyd L. Lee, The California State University Pomona; David R. Cole, Oak Ridge National Laboratory

184j

Faceted Nanoparticles in a Nematic Liquid Crystal: A Computational Study
Shivkumar Bale, Louisiana State University; Francisco R. Hung, Louisiana State University

184k

Thermodynamic and Electronic Properties of Ternary Compound Semiconductor Quantum Dots
Sumeet C. Pandey, University of Massachusetts; Jun Wang, University of Massachusetts; T. J. Mountziaris, University of Massachusetts; Dimitrios Maroudas, University of Massachusetts

184l

Pseudo Liquid-Solid Transition of Self-Assembled Spherical Aggregates
Andrew J. Crane, Imperial College London; Erich A. Muller, Imperial College London

184m

Creating Flexible Order Parameters Using Shape Matching I: Applications to Self-Assembly
Christopher R. Iacovella, Vanderbilt University; Aaron S. Keys, University of Michigan; Sharon C. Glotzer, University of Michigan

184n

Creating Flexible Order Parameters Using Shape Matching II: Harmonic Descriptors
Aaron S. Keys, University of Michigan; Christopher R. Iacovella, Vanderbilt University; Sharon C. Glotzer, University of Michigan

184o

Additives for Inhibiting Protein Aggregation: Mechanistic Understanding, Rational Design, and Performance Prediction
Diwakar Shukla, Massachusetts Institute of Technology; Bernhardt L. Trout, Massachusetts Institute of Technology

184p

Energetics of SNARE Dissociation
Navendu Bhatnagar, Wayne State University; Jeffrey J. Potoff, Wayne State University; Charles W. Manke, Wayne State University

184q

Computational Mechanism Development for Hypergolic Propellant Systems: MMH and DMAZ
Nicole Labbe, University of Massachusetts; Young-Seok Kim, University of Massachusetts; Phillip Westmoreland, North Carolina State University

184r

Theoretical Study of Formic Acid Oxidation within a UV/H2O2 Advanced Oxidation Process
Bruno Ramos, Universidade de S�o Paulo; Guilherme A. Rampim, Universidade de S�o Paulo; Antonio Carlos S. C. Teixeira, Universidade de S�o Paulo

184s

Computational Analysis of Structural Transformations in Carbon Nanostructures Induced by Hydrogenation
Andre R. Muniz, University of Massachusetts; Dimitrios Maroudas, University of Massachusetts

184t

Accurate Calculation of Log P_OW Values From Atomistic Computer Simulations
Thorsten K�ddermann, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Axel W. Arnold, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Dirk Reith, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)

184u

Molecular Dynamics Simulation Studies of Polycation-DNA Binding for Gene Delivery
Robert Elder, University of Colorado at Boulder; Arthi Jayaraman, University of Colorado at Boulder

184v

A Combined Quantum Chemistry and Computational Fluid Dynamics Study of Silicon Dioxide and NOx Production In Exhaust Gas From Silicon Furnaces
Stefan Andersson, SINTEF Materials and Chemistry; Bernd Wittgens, SINTEF Materials and Chemistry; Magnus �berg, SINTEF Materials and Chemistry; Helge F. Midtdal, SINTEF Materials and Chemistry; B�rd Solvang, SINTEF Materials and Chemistry

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