757 Applications of Molecular Modeling to Study Interfacial Phenomena II

Friday, November 18, 2016: 8:00 AM - 12:30 PM
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


8:00 AM

8:45 AM
(757d) The Role of Dispersion Interactions, Electrostatics, and Entropy in the Interfacial Behavior of MoS2
Ananth Govind Rajan, Vishnu Sresht, Agilio A. H. Pádua, Michael S. Strano and Daniel Blankschtein

9:00 AM
(757e) Interfacial Properties of Model Systems Using Molecular Dynamics Based Framework
Karnesh Jain, Andrew J. Schultz and Jeffrey R. Errington

9:30 AM
(757g) Molecular Dynamics Study on the Effects of Nanoscale Roughness on the Wear of Alkylsilane Monolayers
Andrew Z. Summers, Christopher R. Iacovella, Peter T. Cummings and Clare McCabe

9:45 AM
(757h) Reaxff Reactive Force Field Study of Cesium Adsorption in Micaceous Clay Minerals
Muralikrishna Raju, Diana van Duin, Hiroki Nakamura, Masahiko Okumura, Masahiko Machida, Atsushi Fujiwara, Kento Mori and Adri van Duin