Applications of Molecular Modeling to Study Interfacial Phenomena | AIChE

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Applications of Molecular Modeling to Study Interfacial Phenomena

Chair(s)

Uche, O., Rochester Institute of Technology

Co-chair(s)

de Meyer, F., Totalenergies S.E.

We invite contributions that focus on the use of computational tools (e.g., molecular dynamics, Monte Carlo, density functional theory, data science) to study interfacial phenomena, including wetting, adsorption kinetics and equilibria, foaming, colloid stability, micelle formation, solubilization, electrolyte solution, nucleation, reactions in monolayers, fluid phase catalysis, surface rheology, flow through porous media, cellular convection, surfactants, etc.

Presentations

8:00 AM
(294a) Molecular Simulations to Understand Adsorption and Transport in Complex Zeolite Nanosheet Membranes for Ammonia/Nitrogen/Hydrogen Separation
8:15 AM
(294b) Insights into Hydride Formation on Graphene-Supported Metal Nanostructures through a Combined Experimental and Theoretical Approach
8:30 AM
(294c) Atomistic Simulations of Polymer/Alumina Catalyst Support Interfacial Interactions for Applications in Plastics Upcycling
8:45 AM
(294d) A Molecular Perspective of Wetting and Charging at Polymer Interfaces
9:00 AM
(294e) Understanding the Role of Polymers on the Nucleating Behavior of Water in Dilute Supercooled Solutions Using Molecular Dynamics Simulations
9:15 AM
(294f) Computer-Aided Molecular Design of Heat-Resistant Surfactants Using Classical Density Functional Theory
9:30 AM
(294g) Enhanced Stabilization of Cytokines for Nanoparticle Delivery Applications
9:45 AM
(294h) Engineering Osteogenic Peptides through Machine Learning
10:00 AM
(294i) Dynamics of Surfactant Protein B at the Alveolar Air-Liquid Interface: Insights from Molecular Modeling and Simulations
10:15 AM
(294j) Insights into the Mass Transfer through Vapor-Liquid Interfaces from Molecular Dynamics Simulations

Topics 

Computational Molecular Engineering
Materials
Fundamentals (Chemical Engineering Theory)

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Non-Members $225.00

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