13 Applications of Molecular Modeling to Study Interfacial Phenomena I


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


Papers:
13a
Understanding Confinement Effects in Mixed Ionic Liquid Systems: Insights from Molecular Dynamics Simulations
Matt Thompson, Vanderbilt University; Yury Gogotsi, Drexel University; Katherine L. Van Aken, Drexel University; Peter T. Cummings, Vanderbilt University
13b
Modulating the Self-Assembly of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid
Utkarsh Kapoor, Oklahoma State University; Jindal K. Shah, Oklahoma State University
13c
Probing Surfactant-Nanoparticle Interactions at Fluid-Fluid Interfaces
Ashwin Kumar Yegya Raman, Oklahoma State University; Amir Erfani, Oklahoma State University; Jindal K. Shah, Oklahoma State University; Clint P. Aichele, Oklahoma State University
13d
Force Field Parameters for Hydrogen, Oxygen, and Nitrogen to Study Complex Phase Equilibria and Interfacial Reactions
Shiyi Wang, University of Colorado Boulder; Hendrik Heinz, University of Colorado Boulder
13e
Investigating the Effect of Concentration on the Interaction of Electrolytes with Interfaces
Arushi Prakash, University of Washington; Christopher Fu, University of Washington; Kayla Sprenger, Massachusetts Institute of Technology; Christopher J. Mundy, Pacific Northwest National Laboratory; Jim Pfaendtner, University of Washington
13f
Screening Structure-Property Relationships in Lubricating Monolayer Films through Molecular Dynamics Simulation
Andrew Z. Summers, Vanderbilt University; Christopher R. Iacovella, Vanderbilt University; Peter T. Cummings, Vanderbilt University; Clare McCabe, Vanderbilt University
13g
Surface Diffusion of Large Molecules: A Computational Study
Kutay Berk Sezginel, University of Pittsburgh; Christopher E. Wilmer, University of Pittsburgh
13h
Meso-Scale Modeling of PNIPAM Brushes
Karteek K. Bejagam, Virginia Polytechnic Institute and State University; Yaxin An, Virginia Polytechnic Institute and State University; Samrendra Singh, Virginia Polytechnic Institute and State University; Sanket A. Deshmukh, Virginia Polytechnic Institute and State University
13i
Molecular Simulation of Ionic Polyimides and Ionic Liquid Composite Membranes for Gas Selectivity and Adsorption
Asghar Abedini, The University of Alabama; Joanna Szala-Bilnik, University of Alabama; Ellis Crabtree, The University of Alabama; Jason E. Bara, University of Alabama; C. Heath Turner, University of Alabama
13j
Hierarchical Multiscale Simulations of Polymeric Nanostructured Materials
Vagelis A. Harmandaris, University of Crete; Anastassia N. Rissanou, FORTH; Petra Bačová, FORTH
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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