2018 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena I

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

Vance Jaeger, University of Louisville

Co-Chair

Presentations

03:30 PM

(13a) Understanding Confinement Effects in Mixed Ionic Liquid Systems: Insights from Molecular Dynamics Simulations
Matt Thompson, Peter Cummings, Yury Gogotsi, Katherine L. Van Aken

03:45 PM

(13b) Modulating the Self-Assembly of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid
Utkarsh Kapoor, Jindal K. Shah

04:00 PM

(13c) Probing Surfactant-Nanoparticle Interactions at Fluid-Fluid Interfaces
Ashwin Kumar Yegya Raman, Jindal K. Shah, Amir Erfani, Clint P. Aichele

04:15 PM

(13d) Force Field Parameters for Hydrogen, Oxygen, and Nitrogen to Study Complex Phase Equilibria and Interfacial Reactions
Shiyi Wang, Hendrik Heinz

04:30 PM

(13e) Investigating the Effect of Concentration on the Interaction of Electrolytes with Interfaces
Christopher Fu, Arushi Prakash, Kayla Sprenger, Christopher J. Mundy, Jim Pfaendtner

04:45 PM

(13f) Screening Structure-Property Relationships in Lubricating Monolayer Films through Molecular Dynamics Simulation
Andrew Z. Summers, Christopher R. Iacovella, Clare McCabe, Peter Cummings

05:00 PM

(13g) Surface Diffusion of Large Molecules: A Computational Study
Kutay Berk Sezginel, Christopher E. Wilmer

05:15 PM

(13h) Meso-Scale Modeling of PNIPAM Brushes
Karteek K. Bejagam, Yaxin An, Samrendra Singh, Sanket A. Deshmukh

05:30 PM

(13i) Molecular Simulation of Ionic Polyimides and Ionic Liquid Composite Membranes for Gas Selectivity and Adsorption
Joanna Szala-Bilnik, Asghar Abedini, Ellis Crabtree, Jason Bara, C. Heath Turner

05:45 PM

(13j) Hierarchical Multiscale Simulations of Polymeric Nanostructured Materials
Vagelis A. Harmandaris, Anastassia N. Rissanou, Petra Bac?ova?