62 Applications of Molecular Modeling to Study Interfacial Phenomena I

Monday, November 14, 2016: 8:00 AM - 10:30 AM
Yosemite A (Hilton San Francisco Union Square)
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 K. Shah
Email: jindal.shah@okstate.edu

- indicates paper has an Extended Abstract file available on the online proceeding.


8:00 AM
(62a) Molecular Dynamics Study of Surfactant and Oil Interactions at Saltwater-Air Interfaces
Leebyn Chong, Yungchieh Lai, Fan Shi, McMahan L. Gray, Yee Soong and Yuhua Duan
File available
8:15 AM
(62b) Molecular-Scale Description of SPAN80 Desorption from the Squalane-Water Interface
Liang Tan, Lawrence R. Pratt and Mangesh Chaudhari

8:30 AM
(62c) Some Effects of Surface Heterogeneity on the Morphology of Surfactant Self-Assembled Aggregates
Alberto Striolo

8:45 AM
(62d) Adsorption of Surfactants on Metallic Surfaces Studied Using Molecular Simulations
Sumit Sharma

9:00 AM
Break

9:15 AM
(62f) Quantum Chemistry Study of Curvature Effects on Boron Nitride Nanotube/Nanosheet for Gas Adsorption
Haoyan Sha and Roland Faller

9:30 AM
(62g) Molecular Simulation of Metal-Ionic Liquid Interfaces
Matt Thompson, Peter T. Cummings, Robert Sacci, Jennifer Black and Nina Balke

9:45 AM
(62h) Effects of Fluoroethylene Carbonate and Dissolved Manganese on the ANODE SEI Layer Using Reaxff-Based Molecular Dynamics
Sahithya Reddivari and Christian Lastoskie

10:00 AM
(62i) Formation Mechanisms for Microscopic Precursors in Droplet Spreading
Rolf E. Isele-Holder and Ahmed E. Ismail
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
<< Previous Session | Next Session >>