2017 Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena

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.

Chair

Jindal K. Shah, Oklahoma State University

Co-Chairs

Kevin Hadley, South Dakota School of Mines & Technology
Jeffrey R. Errington, University at Buffalo

Presentations

08:00 AM

(260a) Molecular Investigation into the Transport across the Blood-Brain Barrier Interface [Invited Talk]
Shikha Nangia, Flaviyan Jerome Irudayanathan, Nan Wang, Xiaoyi Wang

08:30 AM

(260b) Adsorption and Self-Assembly of Surfactants on Metallic Surfaces Studied Using Molecular Simulations
Sumit Sharma, Xueying Ko

08:45 AM

(260c) Modeling Alkane Partitioning and Phase Behavior on Graphite Pores: A Discussion on Dispersion Free Energy Formalism
Jinlu Liu, Walter Chapman

09:00 AM

(260d) Effect of Solvent on the Binding Energies of Molecules on Metal Surfaces
Tonnam Balankura, Kristen Fichthorn

09:15 AM

(260e) Tuning Proximal Water Diffusion Via Silanol Patterning on Quartz Surfaces
Jacob I. Monroe, Alex Schrader, Song-I Han, M. Scott Shell

09:30 AM

(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, Lenore L. Dai

09:45 AM

(260g) Supression of Capillary Waves in a Dipolar Fluid
Jason P. Koski, Stan G. Moore, Gary S. Grest, Mark J. Stevens

10:00 AM

(260h) Evaporation Induced Nucleation of NaCl in Clay Minerals: Mechanism and Potential Sites
Hassan Dashtian, Muhammad Sahimi, Haimeng Wang

10:15 AM

(260i) Computational Investigation of the Role of Topology and Functionalization on ZIF Stability 
Rebecca Han, Souryadeep Bhattacharyya, David Sholl, Sankar Nair