2009 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Co-Chair

Clare McCabe, Vanderbilt University

Presentations

06:00 PM

(178t) Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
Jun Mo Kim, Brian J. Edwards, David J. Keffer, Bamin Khomami
(178u) First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, T. J. Mountziaris, Dimitrios Maroudas
(178n) Development of the TraPPE Force Field for Phospholipids
Navendu Bhatnagar
(178s) Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
Yangyang Shen, M. Silvina Tomassone, Aleksey Vishnyakov
(178i) A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
Joshua D. Monk, Ramesh Singh
(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, James H. Davis
(178p) Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
Alejandro Alvarez, Adriana Bernal, Andrés F. González
(178r) Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems
Keith E. Gubbins, Joshua D. Moore
(178l) Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
Daniel W. Pack
(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, Matthias Batzill
(178d) Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
David J. Schmidt, Wei Chen
(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, M. Verónica C. Oropeza
(178c) Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
Kuan-Yu Yeh, Michael J. Janik
(178k) Mechanism Development for Combustion of Morpholine
Nicole Labbe, Arnas Lucassen, Patrick Oßwald, Ulf Struckmeier, Katharina Kohse-Höinghaus, Tina Kasper, Nils Hansen, Terrill A. Cool
(178g) Structural and Dynamic Properties of Interfacial Water at the Silica Surface
Dimitrios Argyris, Paul D. Ashby, 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, David J. Keffer, Donald M. Nicholson
(178m) Ca2+- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms
Zeena K. Issa, Charles W. Manke, Bhanu P. Jena, Jeffrey J. Potoff
(178f) Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
Xiaohua Lu, Linghong Lu, Vega Lew, Xiaojing Guo
(178b) Environmental Effects On Catalytic Activity at the RuO2(110) Surface
Hangyao Wang
(178a) Modeling Electronic and Steric Effects On An Immobilized (salen)Mn Catalyst
Gloria A. E. Oxford, Randall Q. Snurr
(178o) Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
Neeraj J. Agrawal, Ravi Radhakrishnan