677 Applications of Molecular Modeling to Study Interfacial Phenomena II

Thursday, November 12, 2015: 12:30 PM - 3:00 PM
255A (Salt Palace Convention Center)

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 Errington Email: jerring@buffalo.edu
Co-Chair:
Jindal Shah Email: Jindal.K.Shah.7@nd.edu
- indicates paper has an Extended Abstract file available on CD.



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 and Roland Faller


12:46 PM
(677b) Molecular Dynamic Simulation of Clay Particles Swelling
Hassan Dashtian, Sahar Bakhshian, Yafan Yang and Muhammad Sahimi

File available
1:02 PM
(677c) Disruption of Ice Adhesion through Surface Functionalization
Ben Schweitzer, Nick McDougall, Joseph Smith, Christopher Wohl, Richard Kreeger and Jose Palacios


1:18 PM
(677d) Wetting and Interfacial Properties of CO2/Brine/Illite System
Chun-Yaung Lu and Jennifer Wilcox


1:34 PM
(677e) Reactive Atomic Simulations of Kinetic Friction and Its Velocity Dependence at SiC/SiC Interfaces
Nariman Piroozan, Saber Naserifar and Muhammad Sahimi


1:50 PM
(677f) Interfacial Properties of Model Systems Using Isothermal Isobaric Monte Carlo Simulations
Karnesh Jain and Jeffrey R. Errington


2:06 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 and David S. Corti


2:22 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 and Clare McCabe


2:38 PM
(677i) Thermodynamics of Cassie-Wenzel Transitions on Nanotextured Surfaces
Amish Patel, Fnu Suruchi and Erte Xi
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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