Session: Poster Session: Computational Molecular Science and Engineering Forum (2009 Annual Meeting)

Monday, November 9, 2009: 6:00 PM

Ryman Hall B1/B2 (Gaylord Opryland Hotel)

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

(178a) Modeling Electronic and Steric Effects On An Immobilized (salen)Mn Catalyst
Gloria A. E. Oxford, Randall Q. Snurr and Linda J. Broadbelt

(178b) Environmental Effects On Catalytic Activity at the RuO2(110) Surface
Hangyao Wang and William F. Schneider

(178c) Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
Kuan-Yu Yeh and Michael J. Janik

(178d) Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
David J. Schmidt, William F. Schneider, Wei Chen and Christopher M. Wolverton

(178e) Step Formation On Yttria-Stabilized Zirconia: Combining DFT and Reactive Force Fields to Interpret Surface Characterization
Adam D. Mayernick, Michael J. Janik, Adri C.T. van Duin and Matthias Batzill

(178f) Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
Xiaohua Lu, Vega Lew, Xiaojing Guo and Linghong Lu

(178g) Structural and Dynamic Properties of Interfacial Water at the Silica Surface
Dimitrios Argyris, Paul D. Ashby and Alberto Striolo

(178h) The Role of Pore Size and Polar Functional Groups in Hydrogen Adsorption in Metal Organic Frameworks
Nethika S. Suraweera, Ruichang Xiong, Johnathan P. Luna, Donald M. Nicholson and David J. Keffer

(178i) A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
Joshua D. Monk, Ramesh Singh and Francisco R. Hung

(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
Bruno Ramos, Antonio Carlos S. C. Teixeira and M. Verónica C. Oropeza

(178k) Mechanism Development for Combustion of Morpholine
Nicole Labbe, Phillip R. Westmoreland, Arnas Lucassen, Patrick Oßwald, Ulf Struckmeier, Katharina Kohse-Höinghaus, Tina Kasper, Nils Hansen and Terrill A. Cool

(178l) Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
Ashlee N. Ford, Daniel W. Pack and Richard D. Braatz

(178m) Ca²⁺- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms
Zeena Kas Issa, Charles W. Manke, Bhanu P. Jena and Jeffrey J. Potoff

(178n) Development of the TraPPE Force Field for Phospholipids
Navendu Bhatnagar

(178o) Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
Neeraj J. Agrawal and Ravi Radhakrishnan

(178p) Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
Alejandro Alvarez, Adriana Bernal and Andrés F. González

(178q) Estimation of Enthalpies of Formation of Biomolecules as Potential Biofuel Components: Comparison of Group Contribution and G3(MP2) Methods
Weisin Chai, Kevin N. West and James H. Davis Jr.

(178r) Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems
Joshua D. Moore and Keith E. Gubbins

(178s) Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
Yangyang Shen, Aleksey Vishnyakov and M. Silvina Tomassone

(178t) Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
Jun Mo Kim, Brian Edwards, David Keffer and Bamin Khomami

(178u) First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, T. J. Mountziaris and Dimitrios Maroudas

See more of this Group/Topical: Computational Molecular Science and Engineering Forum