Molecular and Data Science Modeling of Adsorption I

Conference

AIChE Annual Meeting

Year

2021

Proceeding

2021 Annual Meeting

Group

Separations Division

Type

Oral

Room

110

Location

John B. Hynes Veterans Memorial Convention Center

Time

Monday, November 8, 2021 - 3:30pm to 6:00pm

Chair(s)

Lin, L. C., The Ohio State University

Co-chair(s)

Gor, G., New Jersey Institute of Technology

Emelianova, A., New Jersey Institute of Technology

This session focuses on the studies of adsorption in materials via molecular simulations and/or through data-science approaches.

Presentations

3:30 PM

(582a) Accelerated Discovery of Metal-Organic Frameworks for Gas Separations Using Bayesian Optimization

3:45 PM

(582b) Water-Bridges Substitute for Defects in Amine-Functionalized Uio-66, Boosting CO2 Adsorption

4:00 PM

(582d) Smallest Repeating Units: A New Descriptor for Representing Zeolites and Periodic Frameworks

4:15 PM

(582g) Incorporating Flexibility Effects into Metal-Organic Frameworks Adsorption Simulations

4:30 PM

(582h) Revealing Specifics of Gas Adsorption in Metal-Organic Frameworks from Compartmentalization of Adsorption Isotherms

4:45 PM

(582i) Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

5:00 PM

(582j) Computational Screening to Identify Metal-Organic Frameworks for Water Harvesting

5:15 PM

(412g) Molecular Dynamics Simulations of Enantiomeric Separations As an Interfacial Process in HPLC

Topics

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Pricing

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Non-Members	$225.00