Molecular and Data Science Modeling of Adsorption

Conference

AIChE Annual Meeting

Year

2023

Proceeding

2023 AIChE Annual Meeting

Group

Separations Division

Type

Oral

Room

Manatee Spring I

Location

Hyatt Regency Orlando

Time

Thursday, November 9, 2023 - 8:00am to 10:30am

Chair(s)

Gor, G., New Jersey Institute of Technology

Co-chair(s)

Corrente, N., Rutgers University

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

Presentations

8:00 AM

8:15 AM

(599b) Pre-Trained Universal Catalyst Nanoparticle Model for Screening Catalytic Activity in General Alloy Crystals

8:30 AM

(599a) Active Learning for Efficient Navigation of Multi-Component Gas Adsorption Landscapes in a MOF

8:45 AM

(599d) Beyond the Conventional High-Throughput Computational Screening of MOFs

9:00 AM

(599e) Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66

9:15 AM

(599h) Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in Uio-66

9:30 AM

(599g) Multi-Fidelity Bayesian Optimization of Porous Materials for Gas Separations

Topics

Computational Molecular Engineering

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Pricing

Individuals

AIChE Pro Members	$150.00
AIChE Emeritus Members	$105.00
AIChE Graduate Student Members	Free
AIChE Undergraduate Student Members	Free
AIChE Explorer Members	$225.00
Non-Members	$225.00