2015 AIChE Annual Meeting Proceedings

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 Errington, University of Buffalo

Co-Chair

Jindal Shah, University of Notre Dame

Presentations

12:30 PM

(677a) Molecular Simulation of Adsorption and Separation of Pure Noble Gases and Noble Gas Mixtures on Single Wall Carbon Nanotubes
Haoyan Sha, Roland Faller

12:46 PM

(677b) Molecular Dynamic Simulation of Clay Particles Swelling
Hassan Dashtian, Sahar Bakhshian, Yafan Yang, Muhammad Sahimi

01:02 PM

(677c) Disruption of Ice Adhesion through Surface Functionalization
Ben Schweitzer, Nick McDougall, Joseph Smith, Christopher Wohl, Richard Kreeger, Jose Palacios

01:18 PM

(677d) Wetting and Interfacial Properties of CO2/Brine/Illite System
Chun-Yaung Lu, Jennifer Wilcox

01:34 PM

(677e) Reactive Atomic Simulations of Kinetic Friction and Its Velocity Dependence at SiC/SiC Interfaces
Nariman Piroozan, Saber Naserifar, Muhammad Sahimi

01:50 PM

(677f) Interfacial Properties of Model Systems Using Isothermal Isobaric Monte Carlo Simulations
Karnesh Jain, Jeffrey R. Errington

02:06 PM

(677g) Characterizing the Curvature of Liquid-Vapor Interfaces and Its Effect on the Kelvin Equation Using Mean-Field Lattice Density Functional Theory
Aaron Harrison, Stephen P. Beaudoin, David S. Corti

02:22 PM

(677h) Molecular Dynamics Study of the Degradation of Alkylsilane Monolayers Under Shear
Andrew Z. Summers, Christopher R. Iacovella, Matthew R. Billingsley, Steven T. Arnold, Peter T. Cummings, Clare McCabe

02:38 PM

(677i) Thermodynamics of Cassie-Wenzel Transitions on Nanotextured Surfaces
Fnu Suruchi, Erte Xi, Amish Patel