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

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
Professor
Pennsylvania State University
Chemical Engineering
University Park, PA 16802
Phone Number: 814-863-4807
Email: fichthorn@psu.edu

Co-Chair:

Clare McCabe

Papers:

178a

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

178b

Environmental Effects On Catalytic Activity at the RuO2(110) Surface
Hangyao Wang, University of Notre Dame; William F. Schneider, University of Notre Dame

178c

Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
Kuan-Yu Yeh, Pennsylvania State University; Michael J. Janik, Pennsylvania State University

178d

Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
David J. Schmidt, University of Notre Dame; William F. Schneider, University of Notre Dame; Wei Chen, Northwestern University; Christopher M. Wolverton, Northwestern University

178e

Step Formation On Yttria-Stabilized Zirconia: Combining DFT and Reactive Force Fields to Interpret Surface Characterization
Adam D. Mayernick, Pennsylvania State University; Michael J. Janik, Pennsylvania State University; Adri C.T. van Duin, Pennsylvania State University; Matthias Batzill, University of South Florida

178f

Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
Xiaohua Lu, Nanjing University of Technology; Vega Lew, Nanjing University of Technology; Xiaojing Guo, Nanjing University of Technology; Linghong Lu, Nanjing University of Technology

178g

Structural and Dynamic Properties of Interfacial Water at the Silica Surface
Dimitrios Argyris, The University of Oklahoma; Paul D. Ashby, Lawrence Berkeley National Laboratory; Alberto Striolo, The University of Oklahoma

178h

The Role of Pore Size and Polar Functional Groups in Hydrogen Adsorption in Metal Organic Frameworks
Nethika S. Suraweera, University of Tennessee; Ruichang Xiong, University of Tennessee; Johnathan P. Luna, University of Tennessee; Donald M. Nicholson, Oak Ridge National Laboratory; David J. Keffer, University of Tennessee

178i

A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
Joshua D. Monk, Louisiana State University; Ramesh Singh, Louisiana State University; Francisco R. Hung, Louisiana State University

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, Universidade de São Paulo; Antonio Carlos S. C. Teixeira, Universidade de São Paulo; M. Verónica C. Oropeza, Universidade de São Paulo

178k

Mechanism Development for Combustion of Morpholine
Nicole Labbe, University of Massachusetts; Phillip R. Westmoreland, Chemical Engineering, University of Massachusetts Amherst; Arnas Lucassen, Bielefeld University; Patrick Oßwald, Bielefeld University; Ulf Struckmeier, Bielefeld University; Katharina Kohse-Höinghaus, Bielefeld University; Tina Kasper, Sandia National Laboratories; Nils Hansen, Sandia National Laboratories; Terrill A. Cool, School of Applied and Engineering Physics, Cornell University

178l

Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
Ashlee N. Ford, University of Illinois; Daniel W. Pack, University of Illinois Urbana-Champaign; Richard D. Braatz, University of Illinois at Urbana-Champaign

178m

Ca²⁺- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms
Zeena Kas Issa, Wayne State University; Charles W. Manke, Wayne State University; Bhanu P. Jena, Wayne State University; Jeffrey J. Potoff, Wayne State University

178n

Development of the TraPPE Force Field for Phospholipids
Navendu Bhatnagar, Wayne State University

178o

Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
Neeraj J. Agrawal, University of Pennsylvania; Ravi Radhakrishnan, University of Pennsylvania

178p

Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
Alejandro Alvarez, Universidad de los Andes; Adriana Bernal, Universidad de Los Andes; Andrés F. González, Universidad de Los Andes

178q

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

178r

Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems
Joshua D. Moore, North Carolina State University; Keith E. Gubbins, North Carolina State University

178s

Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
Yangyang Shen, Rutgers University; Aleksey Vishnyakov, Rutgers University; M. Silvina Tomassone, Rutgers University

178t

Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
Jun Mo Kim, The University of Tennessee; Brian Edwards, The University of Tennessee; David Keffer, The University of Tennessee; Bamin Khomami, Material Research and Innovation Laboratory (MRAIL), University of Tennessee

178u

First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, University of Massachusetts; T. J. Mountziaris, University of Massachusetts; Dimitrios Maroudas, University of Massachusetts

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