2010 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

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.

Chair

Kristen A. Fichthorn, The Pennsylvania State University

Co-Chair

Clare McCabe, Vanderbilt University

Presentations

06:00 PM

(184q) Computational Mechanism Development for Hypergolic Propellant Systems: MMH and DMAZ
Nicole Labbe, Young-Seok Kim, Phillip R. Westmoreland
(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, Bård Solvang
(184u) Molecular Dynamics Simulation Studies of Polycation-DNA Binding for Gene Delivery
Arthi Jayaraman, Robert Elder
(184o) Additives for Inhibiting Protein Aggregation: Mechanistic Understanding, Rational Design, and Performance Prediction
Diwakar Shukla, Bernhardt L. Trout
(184t) Accurate Calculation of Log P_OW Values From Atomistic Computer Simulations
Thorsten Köddermann, Dirk Reith, Axel W. Arnold
(184k) Thermodynamic and Electronic Properties of Ternary Compound Semiconductor Quantum Dots
Sumeet C. Pandey, T. J. Mountziaris, Dimitrios Maroudas, Jun Wang
(184s) Computational Analysis of Structural Transformations in Carbon Nanostructures Induced by Hydrogenation
Andre R. Muniz, Dimitrios Maroudas
(184n) Creating Flexible Order Parameters Using Shape Matching II: Harmonic Descriptors
Christopher R. Iacovella, Sharon C. Glotzer, Aaron S. Keys
(184m) Creating Flexible Order Parameters Using Shape Matching I: Applications to Self-Assembly
Aaron S. Keys, Christopher R. Iacovella, Sharon C. Glotzer
(184c) Structure Generation and Gas Adsorption Simulations of Microporous Poly(dichloroxylene) Networks
Lauren J. Abbott, Coray M. Colina
(184r) Theoretical Study of Formic Acid Oxidation within a UV/H2O2 Advanced Oxidation Process
Bruno Ramos, Antonio Carlos S. C. Teixeira, Guilherme A. Rampim
(184b) Cavity Size, Sorption and Transport Characteristics of Thermally Rearranged (TR) Polymers
Yingying Jiang
(184p) Energetics of SNARE Dissociation
Navendu Bhatnagar, Jeffrey J. Potoff, Charles W. Manke
(184e) Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)
Ruichang Xiong, David J. Keffer, Bryant L. Doss, James, P. Lewis, Andrea Michalkova, Jerzy Leszczynski, Parag Adhangale
(184j) Faceted Nanoparticles in a Nematic Liquid Crystal: A Computational Study
Francisco R. Hung, Shivkumar Bale
(184d) Relationship Between Metal Organic Frameworks Structure and Hydrogen Adsorption and Diffusion
Nethika S. Suraweera, Ruichang Xiong, Johnathan P. Luna, Donald M. Nicholson, David J. Keffer, Parag Adhangale
(184i) Interfacial Water Structure On Silica Surface: Force Field Effects
Tuan A. Ho, Dimitrios Argyris, Dimitrios V. Papavassiliou, Alberto Striolo, Lloyd L. Lee, David R. Cole
(184f) A Computational Study of the Behavior of Ionic Liquids Confined Inside Multi-Walled Carbon Nanotubes
Ramesh Singh, Joshua D. Monk, Francisco R. Hung
(184l) Pseudo Liquid-Solid Transition of Self-Assembled Spherical Aggregates
Erich A. Muller, Andrew J. Crane
(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, Michael Janik
(184a) Molecular Modeling of Structural and Dynamic Properties of Highly Cross-Linked Epoxy
Po-Han Lin, Rajesh Khare
(184g) Adsorption and Structure of Platinum Nanoparticles On Boron-Doped Carbon Supports
C. Heath Turner, Wei An, Tonya Klein, GiHan Kwon, Gregory Thompson, Chethan Acharya, Chandan Srivastava, Katherine Phillips, Ashley Rice, Zhongtao Zhang