Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum

Co-chair(s)

McCabe, C., Vanderbilt University

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.

Presentations

6:00 PM
(178b) Environmental Effects On Catalytic Activity at the RuO2(110) Surface
6:00 PM
(178d) Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
6:00 PM
(178n) Development of the TraPPE Force Field for Phospholipids
6:00 PM
(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
6:00 PM
(178k) Mechanism Development for Combustion of Morpholine
6:00 PM
(178q) Estimation of Enthalpies of Formation of Biomolecules as Potential Biofuel Components: Comparison of Group Contribution and G3(MP2) Methods
6:00 PM
(178m) Ca2+- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms
6:00 PM
(178l) Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
6:00 PM
(178a) Modeling Electronic and Steric Effects On An Immobilized (salen)Mn Catalyst
6:00 PM
(178t) Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
6:00 PM
(178s) Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
6:00 PM
(178g) Structural and Dynamic Properties of Interfacial Water at the Silica Surface
6:00 PM
(178p) Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
6:00 PM
(178f) Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
6:00 PM
(178e) Step Formation On Yttria-Stabilized Zirconia: Combining DFT and Reactive Force Fields to Interpret Surface Characterization
6:00 PM
(178u) First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
6:00 PM
(178o) Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
6:00 PM
(178c) Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
6:00 PM
(178i) A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
6:00 PM
(178h) The Role of Pore Size and Polar Functional Groups in Hydrogen Adsorption in Metal Organic Frameworks
6:00 PM
(178r) Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems

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Non-Members $225.00

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