Applications of Molecular Modeling to Study Interfacial Phenomena | AIChE

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Applications of Molecular Modeling to Study Interfacial Phenomena

Chair(s)

Minkara, M., Northeastern University

Co-chair(s)

de Meyer, F., TotalEnergies
Uche, O., Rochester Institute of Technology

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

3:30 PM
(393a) Molecular Simulation Study of Gas Adsorption and Transport in Room Temperature Ionic Liquid Membranes Supported By Carbon Nanotubes
3:43 PM
(393b) Formation of Nanoscale Ionic Liquid Clusters to Dictate the Electrostatic Screening Length Via Molecular Dynamics
3:56 PM
(393c) Origin of Copper Dissolution in Electrocatalytic Reduction Conditions Involving Amines
4:09 PM
(393d) Advancing Boron Removal Performance in Capacitive Deionization
4:22 PM
(393e) Growth of Hexagonal Boron Nitride Frommolten Nickel Solutions: A Reactive Moleculardynamics Study
4:35 PM
(393f) Justification of a Pseudo-Initial State in Proton Transfer during the Volmer Reaction
4:48 PM
(393g) Enhancing Reversibility in Adsorption Processes: The Hysteresis Challenge
5:01 PM
(393h) Effects of Environmental Species on Tribological Properties of MoS2: Using Simulations to Interpret Experimental Observations
5:14 PM
(393i) DFT and Machine Learning Investigations on the Sorptive Removal of Trace Contaminants from Syngas
5:27 PM
(393j) Polyoxometalate-Based Membranes for Water Purification: A Molecular Dynamics Study
5:40 PM
(393k) An Analysis of Fluorinated and Fluorine-Free Surfactants at Interfaces: Insights from Ab Initio and Molecular Dynamics Simulations.

Topics 

Computational Molecular Engineering
Fundamentals (Chemical Engineering Theory)
Materials

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AIChE Pro Members $150.00
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AIChE Explorer Members $225.00
Non-Members $225.00

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