2019 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena I

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

Co-Chair

Vance Jaeger, University of Louisville

Presentations

08:00 AM

(50a) Metal Decorated Graphene Catalysts for the ORR: Effects of Nanoparticle Size, Composition, and Support Dopant on Activity
Rees B. Rankin, Tamara Lozano

08:15 AM

(50b) Assembly of Gold Nanowires on Gold Nanopad Arrays: Simulation and Experiment
Kristen Fichthorn, Omid Jahanmahin, David Kirby, Christine D. Keating

08:30 AM

(50c) Role of Chloride in the Shape-Selective Growth of Ag Nanocrystals
Zihao Chen, Kristen Fichthorn

08:45 AM

(50d) Using Enhanced Sampling Methods to Study the Behavior of Osteocalcin on Mineral Surfaces
Sarah Alamdari, Rachel Gebhart, Gary Drobny, Jim Pfaendtner

09:00 AM

(50e) Adsorption and Disintegration of Surfactant Micelles at Metal-Water Interfaces: A Computational Investigation
Abolfazl Faeli Qadikolae, Yathish Kurapati, Sumit Sharma

09:15 AM

(50f) Molecular Self-Assembly of Organometallic Complexes on 2D Materials: A Molecular Dynamics Study
Hessam Malmir, Victor S. Batista

09:30 AM

(50g) A Molecular Dynamics Study to Investigate the Structural Features of Surfactant Aggregates Adsorbed at Mineral/Water Interfaces
Anuradha Bhat, Xiaoyu Wang, Sohail Murad, Michael T. Harris

09:45 AM

(50h) Fluid Transport in Shale Nanopores
Tuan Ho, Yifeng Wang

10:00 AM

(247i) Thermodynamic Techniques to Capture Non-Ideal Surfactant Assembly at Hard Nanoscale Interfaces
Zachary Ulissi, Junwoong Yoon

10:15 AM

(50j) Impacts of Entropic Separation Effects
Alexander von Wedelstedt, Grit Kalies