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

Fichthorn, K. A., The Pennsylvania State University

Co-Chair

McCabe, C., Vanderbilt University

Presentations

06:00 PM

(184g) Adsorption and Structure of Platinum Nanoparticles On Boron-Doped Carbon Supports
(184a) Molecular Modeling of Structural and Dynamic Properties of Highly Cross-Linked Epoxy
(184h) Evaluation of the Influence of Metal-Support Interactions On the Catalytic Activity of Pd-Ceria Using Density Functional Theory and Ab Initio Thermodynamics
(184l) Pseudo Liquid-Solid Transition of Self-Assembled Spherical Aggregates
(184f) A Computational Study of the Behavior of Ionic Liquids Confined Inside Multi-Walled Carbon Nanotubes
(184i) Interfacial Water Structure On Silica Surface: Force Field Effects
(184d) Relationship Between Metal Organic Frameworks Structure and Hydrogen Adsorption and Diffusion
(184j) Faceted Nanoparticles in a Nematic Liquid Crystal: A Computational Study
(184e) Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)
(184p) Energetics of SNARE Dissociation
(184q) Computational Mechanism Development for Hypergolic Propellant Systems: MMH and DMAZ
(184r) Theoretical Study of Formic Acid Oxidation within a UV/H2O2 Advanced Oxidation Process
(184c) Structure Generation and Gas Adsorption Simulations of Microporous Poly(dichloroxylene) Networks
(184m) Creating Flexible Order Parameters Using Shape Matching I: Applications to Self-Assembly
(184n) Creating Flexible Order Parameters Using Shape Matching II: Harmonic Descriptors
(184s) Computational Analysis of Structural Transformations in Carbon Nanostructures Induced by Hydrogenation
(184k) Thermodynamic and Electronic Properties of Ternary Compound Semiconductor Quantum Dots
(184t) Accurate Calculation of Log P_OW Values From Atomistic Computer Simulations
(184o) Additives for Inhibiting Protein Aggregation: Mechanistic Understanding, Rational Design, and Performance Prediction
(184u) Molecular Dynamics Simulation Studies of Polycation-DNA Binding for Gene Delivery
(184v) A Combined Quantum Chemistry and Computational Fluid Dynamics Study of Silicon Dioxide and NOx Production In Exhaust Gas From Silicon Furnaces
(184b) Cavity Size, Sorption and Transport Characteristics of Thermally Rearranged (TR) Polymers