Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair(s):
Errington, J. R., University at Buffalo
Co-chair(s):
Shah, J. K., Oklahoma State University

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.

Papers:
8:00 AM
(757a) Molecular Dynamics Simulation of the Thermodynamics of Bismuth Telluride Exfoliation in Ionic Liquids
8:15 AM
(757b) Tuning the Saw-Tooth Tensile Response and Toughness of Multiblock Copolymer Diamond Networks
8:30 AM
(757c) Impact of Surfaces Charge Distribution on the Mechanism of Heterogeneous Ice Nucleation
8:45 AM
(757d) The Role of Dispersion Interactions, Electrostatics, and Entropy in the Interfacial Behavior of MoS2
9:00 AM
(757e) Interfacial Properties of Model Systems Using Molecular Dynamics Based Framework
9:15 AM
(757f) Estimating Interfacial and Line Tensions Between Water, Vapor and Solid Substrates
9:30 AM
(757g) Molecular Dynamics Study on the Effects of Nanoscale Roughness on the Wear of Alkylsilane Monolayers
9:45 AM
(757h) Reaxff Reactive Force Field Study of Cesium Adsorption in Micaceous Clay Minerals
10:00 AM
(757i) DFT Calculations of Multi-Coverage and Phase Adlayer Structure of Tryptophan on Cu(111)
10:15 AM
(757j) A Theoretical Study of Bulk and Inhomogeneous Hydration of Primary Amines
Topics: 
Computational Molecular Engineering
Interfacial Phenomena

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Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00