286 Applications of Molecular Modeling to Study Water Mediated 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
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A), Interfacial Phenomena (01C)
Chair:
Harold W. Hatch Email: harold.hatch@nist.gov
Co-chairs:
Mona Minkara Email: m.minkara@northeastern.edu
Vance Jaeger Email: vance.jaeger@louisville.edu


(286a) Charting the Design Space of Chemically-Heterogeneous Surfaces That Manipulate Water-Mediated Interactions
M. Scott Shell, Sally Jiao, Dennis Robinson-Brown, Lynn E. Katz and Jacob I. Monroe


(286b) Predicting Perturbations to Water Structure By Chemically Heterogeneous Self-Assembled Monolayers to Understand Context-Dependent Hydrophobicity
Bradley C. Dallin, Atharva Kelkar and Reid C. Van Lehn


(286c) Effect of Multivalent Surface Cations on Heterogeneous Freezing of Water
Jiarun Zhou, Nurun Nahar Lata, Pearce Hamilton, Mike Larsen, Will Cantrell and Sapna Sarupria


(286d) Understanding the Aqueous Solubility and Adsorption Behavior of Surfactant Molecules on Metal-Water Interfaces Using Atomistic Simulations
Himanshu Singh and Sumit Sharma


(286e) Molecular Dynamics Simulations of Liquid-Liquid Interfacial Properties between Water and Hydrophobic Deep Eutectic Solvents
Usman Abbas and Qing Shao


(286g) Star Polymers and Their Interaction with Lipid Membranes Via Coarse-Grained Molecular Simulations
Kevin R. Hinkle


(286h) The Influence of Sequenced Peptoids in Controlling Five-Fold Twinned Au Nanostar Formation
Xin Qi and Jim Pfaendtner


(286i) Tlmutation: Predicting the Effects of Mutations Using Transfer Learning.
Diwakar Shukla
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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