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
(757a) Molecular Dynamics Simulation of the Thermodynamics of Bismuth Telluride Exfoliation in Ionic Liquids
Asghar Abedini, Thomas Ludwig, Zhongtao Zhang and C. Heath Turner

8:15 AM
(757b) Tuning the Saw-Tooth Tensile Response and Toughness of Multiblock Copolymer Diamond Networks
Christian Nowak and Fernando Escobedo

8:30 AM
(757c) Impact of Surfaces Charge Distribution on the Mechanism of Heterogeneous Ice Nucleation
Brittany Glatz and Sapna Sarupria

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

9:15 AM
(757f) Estimating Interfacial and Line Tensions Between Water, Vapor and Solid Substrates
Suruchi Fialoke and Amish Patel

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

10:00 AM
(757i) DFT Calculations of Multi-Coverage and Phase Adlayer Structure of Tryptophan on Cu(111)
Rees B. Rankin

10:15 AM
(757j) A Theoretical Study of Bulk and Inhomogeneous Hydration of Primary Amines
Jia Fu, Shijie Sheng and Jianzhong Wu
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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