2015 AIChE Annual Meeting Proceedings

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

Jeffrey R. Errington, University at Buffalo

Co-Chair

Jindal Shah, University of Notre Dame

Presentations

08:30 AM

(631a) Molecular Theory for the Hydrophobic Interactions and Absorption of Span80 at a Squalane-Water Interface
Liang Tan, Lawrence R. Pratt, Susan B. Rempe, M. I. Chaudhari, D. Asthagiri

08:46 AM

(631b) Molecular Modeling of Select Organic Molecules at the Air-Water Interfaces
Ojas Chaudhari, Joseph Biernacki, Scott Northrup

09:02 AM

(631c) Molecular Dynamics Simulation of Amphiphilic Graphene Oxide As a Tunable Colloidal Surfactant in Oil/Water Mixtures
Farzin Rahmani, Saeed Zajforoushan Moghaddam, Sasan Nouranian

09:18 AM

(631d) Dynamics of Photo Switchable Patchy-Charged Surfaces
Fateme Sadat Emami, Amir Vahid, Bartosz A. Grzybowski

09:34 AM

(631e) Contact Charging Between Insulators: A Theoretical Study
Xiaozhou Shen, Daniel J. Lacks

09:50 AM

(631f) Solvent Effects on the Properties of Electric Double Layers with Surface Charge Regulation
Dimiter N. Petsev, Mark Fleharty, Frank van Swol

10:06 AM

(631g) Multiscale Modeling of the Electrode/Electrolyte Interface Using Charge Optimized Many Body (COMB3) Potentials
Michael J. Janik, Sneha A. Akhade, Tao Liang, Andrew Antony, Janna M. Maranas, Susan B. Sinnott

10:22 AM

(631h) Surface Reaction, Solvent Inhomogeneity, and Ion Transport in Electric Double Layers: Predictions from a Classical Density Functional Theory
Cheng Lian, Jianzhong Wu