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

Monday, November 8, 2010: 6:00 PM

Hall 1 (Salt Palace 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:

Kristen A. Fichthorn
Email: fichthorn@psu.edu

Co-Chair:

Clare McCabe
Email: c.mccabe@vanderbilt.edu

- indicates paper has an Extended Abstract file available on CD.

(184a) Molecular Modeling of Structural and Dynamic Properties of Highly Cross-Linked Epoxy
Po-Han Lin and Rajesh Khare

(184b) Cavity Size, Sorption and Transport Characteristics of Thermally Rearranged (TR) Polymers
Yingying Jiang

(184c) Structure Generation and Gas Adsorption Simulations of Microporous Poly(dichloroxylene) Networks
Lauren J. Abbott and Coray M. Colina

(184d) Relationship Between Metal Organic Frameworks Structure and Hydrogen Adsorption and Diffusion
Nethika S. Suraweera, Ruichang Xiong, Johnathan P. Luna, Donald M. Nicholson, Parag Adhangale and David J. Keffer

(184e) Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)
Ruichang Xiong, David J. Keffer, Parag Adhangale, Bryant L. Doss, James P. Lewis, Andrea Michalkova and Jerzy Leszczynski

(184f) A Computational Study of the Behavior of Ionic Liquids Confined Inside Multi-Walled Carbon Nanotubes
Ramesh Singh, Joshua D. Monk and Francisco R. Hung

(184g) Adsorption and Structure of Platinum Nanoparticles On Boron-Doped Carbon Supports
Zhongtao Zhang, C. Heath Turner, Katherine Phillips, Ashley Rice, Wei An, Chethan Acharya, Chandan Srivastava, GiHan Kwon, Tonya Klein and Gregory Thompson

(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 and Michael Janik

(184i) Interfacial Water Structure On Silica Surface: Force Field Effects
Tuan A. Ho, Dimitrios Argyris, Dimitrios V. Papavassiliou, Alberto Striolo, Lloyd L. Lee and David R. Cole

(184j) Faceted Nanoparticles in a Nematic Liquid Crystal: A Computational Study
Shivkumar Bale and Francisco R. Hung

(184k) Thermodynamic and Electronic Properties of Ternary Compound Semiconductor Quantum Dots
Sumeet C. Pandey, Jun Wang, T. J. Mountziaris and Dimitrios Maroudas

(184l) Pseudo Liquid-Solid Transition of Self-Assembled Spherical Aggregates
Andrew J. Crane and Erich A. Muller

(184m) Creating Flexible Order Parameters Using Shape Matching I: Applications to Self-Assembly
Christopher R. Iacovella, Aaron S. Keys and Sharon C. Glotzer

(184n) Creating Flexible Order Parameters Using Shape Matching II: Harmonic Descriptors
Aaron S. Keys, Christopher R. Iacovella and Sharon C. Glotzer

(184o) Additives for Inhibiting Protein Aggregation: Mechanistic Understanding, Rational Design, and Performance Prediction
Diwakar Shukla and Bernhardt L. Trout

(184p) Energetics of SNARE Dissociation
Navendu Bhatnagar, Jeffrey J. Potoff and Charles W. Manke

(184q) Computational Mechanism Development for Hypergolic Propellant Systems: MMH and DMAZ
Nicole Labbe, Young-Seok Kim and Phillip Westmoreland

(184r) Theoretical Study of Formic Acid Oxidation within a UV/H2O2 Advanced Oxidation Process
Bruno Ramos, Guilherme A. Rampim and Antonio Carlos S. C. Teixeira

(184s) Computational Analysis of Structural Transformations in Carbon Nanostructures Induced by Hydrogenation
Andre R. Muniz and Dimitrios Maroudas

(184t) Accurate Calculation of Log P_OW Values From Atomistic Computer Simulations
Thorsten Köddermann, Axel W. Arnold and Dirk Reith

(184u) Molecular Dynamics Simulation Studies of Polycation-DNA Binding for Gene Delivery
Robert Elder and Arthi Jayaraman

(184v) A Combined Quantum Chemistry and Computational Fluid Dynamics Study of Silicon Dioxide and NOx Production In Exhaust Gas From Silicon Furnaces
Stefan Andersson, Bernd Wittgens, Magnus Åberg, Helge F. Midtdal and Bård Solvang

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