2016 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

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.

Chair

Jeffrey R. Errington, University at Buffalo

Co-Chair

Jindal K. Shah, Oklahoma State University

Presentations

08:00 AM

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

08:15 AM

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

08:30 AM

(757c) Impact of Surfaces Charge Distribution on the Mechanism of Heterogeneous Ice Nucleation
Brittany Glatz, Sapna Sarupria

08:45 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, Daniel Blankschtein

09:00 AM

(757e) Interfacial Properties of Model Systems Using Molecular Dynamics Based Framework
Karnesh Jain, Andrew Schultz, Jeffrey R. Errington

09:15 AM

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

09:30 AM

(757g) Molecular Dynamics Study on the Effects of Nanoscale Roughness on the Wear of Alkylsilane Monolayers
Andrew Z. Summers, Christopher Iacovella, Peter Cummings, Clare McCabe

09:45 AM

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

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, Jianzhong Wu