260 Applications of Molecular Modeling to Study Interfacial Phenomena


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

Co-chairs:
Kevin Hadley
Associate Professor
South Dakota School of Mines & Technology
Chemical & Biological Engineering
501 E. Saint Joseph
Rapid City, SD
57701
Email: kevin.hadley@sdsmt.edu

Jeffrey R. Errington
Professor
University at Buffalo
Chemical and Biological Engineering
303 Furnas Hall
Buffalo, NY
14260-4200
Email: jerring@buffalo.edu


Papers:
260a
Molecular Investigation into the Transport across the Blood-Brain Barrier Interface [Invited Talk]
Shikha Nangia, Syracuse University; Flaviyan Jerome Irudayanathan, Syracuse University; Nan Wang, Syracuse University; Xiaoyi Wang, Syracuse University
260b
Adsorption and Self-Assembly of Surfactants on Metallic Surfaces Studied Using Molecular Simulations
Sumit Sharma, Ohio University; Xueying Ko, Ohio University
260c
Modeling Alkane Partitioning and Phase Behavior on Graphite Pores: A Discussion on Dispersion Free Energy Formalism
Jinlu Liu, Rice University; Walter G. Chapman, Rice University
260d
Effect of Solvent on the Binding Energies of Molecules on Metal Surfaces
Tonnam Balankura, Penn State University; Kristen Fichthorn, Pennsylvania State University
260e
Tuning Proximal Water Diffusion Via Silanol Patterning on Quartz Surfaces
Jacob I. Monroe, University of California, Santa Barbara; Alex Schrader, University of California Santa Barbara; Song-I Han, University of California, Santa Barbara; M. Scott Shell, University of California, Santa Barbara
260f
Molecular Dynamics Studies of the Effects of Ionic Liquid Molecular Properties and Particle Concentration on the Behavior of Nanoparticles at the Ionic Liquid/Water Interface
Stella D. Nickerson, Brigham Young University; Lenore L. Dai, Arizona State University
Break
260h
Evaporation Induced Nucleation of NaCl in Clay Minerals: Mechanism and Potential Sites
Hassan Dashtian, Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA; Haimeng Wang, usc; Muhammad Sahimi, University of Southern California
260i
Computational Investigation of the Role of Topology and Functionalization on ZIF Stability 
Rebecca Han, Georgia Institute of Technology; Souryadeep Bhattacharyya, Georgia Institute of Technology; David Sholl, Georgia Institute of Technology; Sankar Nair, Georgia Institute of Technology
Abstract Submissions Closed
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