318 Applications of Molecular Modeling to Study Interfacial Phenomena II


Description:
We invite contributions that focus on the use of computational tools (e.g., molecular dynamics, Monte Carlo, density functional theory) to study interfacial phenomena, including wetting, adsorption, and surfactants.

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Vance Jaeger
Assistant Professor
University of Louisville
Chemical Engineering
Louisville, KY
Email: vance.jaeger@louisville.edu

Co-chairs:
Harold W. Hatch
National Institute of Standards and Technology
Gaithersburg, MD
Email: harold.hatch@nist.gov

Jindal K. Shah
Assistant Professor
Oklahoma State University
School of Chemical Engineering
204 Cordell North
Stillwater, OK
74078
Email: jindal.shah@okstate.edu


Papers:
318a
Development of Interface Potential Based Methods for Calculating the Wetting Properties of Complex Systems
Karnesh Jain, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; Jeffrey R. Errington, University at Buffalo
318b
Molecular Dynamics Analysis of Salt Effect on Anti-Agglomerant Surface Adsorption in Natural Gas Hydrates
Hadi Mehrabian, Massachusetts Institute of Technology; Michael A. Bellucci, Massachusetts Institute of Technology; Bernhardt L. Trout, Massachusetts Institute of Technology
318c
Adsorption and Self-Assembly of Surfactant Molecules on Metallic Surfaces Studied Using Molecular Simulations
Sumit Sharma, Ohio University; Xueying Ko, Ohio University
318d
Rationalizing Stability and Doping of Atomically Precise Ligand-Protected Metal Nanoclusters
Michael G. Taylor, University of Pittsburgh; Qi Li, Carnegie Mellon University; Rongchao Jin, Carnegie Mellon University; Giannis Mpourmpakis, University of Pittsburgh
318e
Influence of Chlorine Adsorption on the Thermodynamic Wulff Shape of Ag Nanocrystals
Kristen Fichthorn, Pennsylvania State University; Tonnam Balankura, Pennsylvania State University
318f
Computational Studies of Novel Structure-Directing Agents and Crystal Growth Modifiers for Zeolite Catalysts
R. John Clark, University of Houston; Jeremy C. Palmer, University of Houston
318g
Gas Transport at the Polymer-Zeolite Interface Using Atomistic Simulations
Ravi C. Dutta, The University Of Queensland; Suresh K. Bhatia, The University of Queensland
318h
Comparative Analysis of Surface Configurations of CO Adsorbed on Hcp and Fcc Cobalt for the Fischer-Tropsch Synthesis
Greg Collinge, Washington State University; Norbert Kruse, Washington State University; Catherine Stampfl, University of Sydney; Jean-Sabin McEwen, Washington State University
318i
Atomistic Modeling Strategies for Solid Electrolyte Interphase Formation and Properties in Lithium Ion Batteries
Mathew J. Boyer, The University of Texas at Austin; Gyeong S. Hwang, The University of Texas at Austin
318j
Geometric Surfactancy Probed By Molecular Dynamics Simulation of Lennard-Jones Rods, Spheres, and Dyads Thereof
Jane J. Ou, University of Rochester; Mitchell Anthamatten, University of Rochester; Shaw H. Chen, University of Rochester
Abstract Submissions Closed
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