631 Applications of Molecular Modeling to Study Interfacial Phenomena I

Thursday, November 12, 2015: 8:30 AM - 11:00 AM
255A (Salt Palace Convention Center)

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:
Jeffrey R. Errington Email: jerring@buffalo.edu
Co-Chair:
Jindal Shah Email: Jindal.K.Shah.7@nd.edu


8:30 AM
(631a) Molecular Theory for the Hydrophobic Interactions and Absorption of Span80 at a Squalane-Water Interface
M. I. Chaudhari, Susan B. Rempe, D. Asthagiri, Liang Tan and Lawrence R. Pratt


8:46 AM
(631b) Molecular Modeling of Select Organic Molecules at the Air-Water Interfaces
Ojas Chaudhari, Joseph Biernacki and Scott Northrup


9:02 AM
(631c) Molecular Dynamics Simulation of Amphiphilic Graphene Oxide As a Tunable Colloidal Surfactant in Oil/Water Mixtures
Farzin Rahmani, Sasan Nouranian and Saeed Zajforoushan Moghaddam


9:18 AM
(631d) Dynamics of Photo Switchable Patchy-Charged Surfaces
Fateme Sadat Emami, Amir Vahid and Bartosz A. Grzybowski


9:34 AM
(631e) Contact Charging Between Insulators: A Theoretical Study
Xiaozhou Shen and Daniel J. Lacks


9:50 AM
(631f) Solvent Effects on the Properties of Electric Double Layers with Surface Charge Regulation
Dimiter N. Petsev, Mark Fleharty and Frank van Swol


10:06 AM
(631g) Multiscale Modeling of the Electrode/Electrolyte Interface Using Charge Optimized Many Body (COMB3) Potentials
Sneha A. Akhade, Andrew Antony, Tao Liang, Michael J. Janik, Janna M. Maranas and 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 and Jianzhong Wu
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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