2021 Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena I

Chair

Cory Simon, Oregon State University

Co-Chairs

Kaihang Shi, Northwestern University
Obioma Uche, Rochester Institute of Technology

Presentations

12:30 PM

(594a) The Influence of Coverage on Entropy: Changes in Vibrational Frequencies of CO on Pt (111)
Jongyoon Bae, Andrew A. Peterson, C Franklin Goldsmith

01:00 PM

(594c) Dynamical Evolution of Atomically Dispersed Catalysts: Ab Initio Molecular Dynamics Analysis of Thermal and Adsorbate-Induced Metal Atom Migration
Nicholas Humphrey, Shaama Mallikarjun Sharada, Selin Bac

01:15 PM

(594d) Uncovering a Universal Molecular Mechanism of Salt Ion Adsorption at Solid/Water Interfaces
Rahul Prasanna Misra, Daniel Blankschtein

01:30 PM

(594g) Predicting the Equilibrium Adsorption Morphologies of Surfactant Molecules at Metal-Water Interfaces Via Advanced Molecular Dynamics Simulations
Abolfazl Faeli Qadikolae, Sumit Sharma

01:45 PM

(594i) Understanding the Role of Charge Distribution and Pore Size for Water Vapor Adsorption in Idealized Nanoporous Materials
Krishnendu Mukherjee, Yamil Colón

02:00 PM

(594j) Phase Behavior of Confined Multiple Sites Associating Lj Fluids in Functionalized Slit Pore: A Monte Carlo Study
Sashanka Sekhar Mandal, Sandip Khan