2009 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Co-Chair

McCabe, C., Vanderbilt University

Presentations

06:00 PM

(178h) The Role of Pore Size and Polar Functional Groups in Hydrogen Adsorption in Metal Organic Frameworks
(178g) Structural and Dynamic Properties of Interfacial Water at the Silica Surface
(178k) Mechanism Development for Combustion of Morpholine
(178c) Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
(178t) Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
(178d) Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
(178e) Step Formation On Yttria-Stabilized Zirconia: Combining DFT and Reactive Force Fields to Interpret Surface Characterization
(178l) Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
(178r) Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems
(178p) Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
(178q) Estimation of Enthalpies of Formation of Biomolecules as Potential Biofuel Components: Comparison of Group Contribution and G3(MP2) Methods
(178i) A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
(178s) Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
(178n) Development of the TraPPE Force Field for Phospholipids
(178u) First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
(178j) Theoretical Study On the Kinetics and Mechanisms of the Oxidation of Phenol by Advanced Oxidation Processes: Some Insights On QM Calculations as Applied to Chemical Engineering Studies
(178o) Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
(178a) Modeling Electronic and Steric Effects On An Immobilized (salen)Mn Catalyst
(178b) Environmental Effects On Catalytic Activity at the RuO2(110) Surface
(178f) Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
(178m) Ca2+- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms