220 Applications of Molecular Modeling to Study Interfacial Phenomena

Tuesday, November 17, 2020: 8:00 AM - 9:00 AM
Computational Molecular Science and Engineering Forum (21) (PreRecorded+)

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:
Harold W. Hatch Email: harold.hatch@nist.gov
Co-chairs:
Vance Jaeger Email: vance.jaeger@louisville.edu
Mona Minkara Email: m.minkara@northeastern.edu


(220a) Monte Carlo Simulations Exploring Adsorption at Liquid/Vapor, Liquid/Liquid, and Solid/Liquid Interfaces
J. Ilja Siepmann


(220b) Minkowski Functionals for Phase Behavior Under Confinement
Arnout Boelens and Hamdi Tchelepi


(220c) Understanding Amorphous Silica Coatings on the Platinum Surface with First Principles Calculations
Jianzhou Qu and Alexander Urban


(220d) Size-Selective Dynamics of Large Hetero-Epitaxial Islands on FCC(001) Surfaces
Han Le, Logan Brunner and Obioma Uche


(220e) Investigating the Tribological Properties of Monolayer Films through High-Throughput Screening and Machine Learning
Co D. Quach, Justin B. Gilmer, Savannah Dubose, Chris Iacovella, Peter T. Cummings and Clare McCabe


(220f) Computational Investigations of the Effect of Electrostatic Environment on Silica Self-Assembly
Stephanie Hare and Jim Pfaendtner


(220g) Ultrafast Melting at Metal-Semiconductor Interfaces: A Molecular Dynamics Study
Ashwin Ravichandran, Mohit Mehta and John W. Lawson


(220h) Can We Define a Unique Microscopic Pressure in Inhomogeneous Fluids?
Kaihang Shi, Erik E. Santiso and Keith E. Gubbins


(220i) Computational Design of Stable Hybrid Perovskite Systems: From Mixed Cations to Surface Passivation and Elastic Properties
Arvin Kakekhani, Marcos A. Reyes-Martinez, Y. L. Lynn Loo and Andrew M. Rappe
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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