Molecular and Data Science Modeling of Adsorption I

Conference

AIChE Annual Meeting

Year

2022

Proceeding

2022 Annual Meeting

Group

Separations Division

Type

Oral

Room

N-131C

Location

Phoenix Convention Center

Time

Wednesday, November 16, 2022 - 3:30pm to 6:00pm

Chair(s)

Gor, G., New Jersey Institute of Technology

Co-chair(s)

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

Presentations

3:30 PM

(572a) Active Learning for Efficient Navigation of Adsorption Landscapes in MOFs

3:45 PM

(572b) Adsorption Isotherms of Argon, Nitrogen, Carbon Dioxide, n-Butane, and Water for Pore Characterization of Chromatographic Particles

4:00 PM

(572c) Mofdb: An Accessible Online Database of Computational Adsorption Data for Nanoporous Materials

4:15 PM

(572d) A Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66

4:30 PM

(572e) Machine Learned Disposable Force Fields for Fluid-Solid Simulations: Application to Water Transport in Carbon and Boron-Nitride Nanotubes

4:45 PM

(645e) Molecular Simulation of Compressibility of Water in Carbon Nanopores

5:00 PM

(572g) Understanding and Virtual Design of Low-Volatility Ionic Liquid Solvents for Spacecraft CO2 Separations

5:15 PM

(572h) Machine Learning Approach for Construction of Fingerprint Kernels for Pore Structure Characterization of Metal-Organic Frameworks

5:30 PM

(572i) High-Throughput Screening of Hypothetical Functionalized-Irmofs for Separation of Alkanes

5:45 PM

(572j) Efficiently Exploring the Adsorption Space of Molecules in MOFs Combining the Use of Molecular Simulations, Machine Learning, and IAST

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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