2021 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption I

Chair

Li-Chiang Lin, The Ohio State University

Co-Chairs

Gennady Gor, New Jersey Institute of Technology
Alina Emelianova, New Jersey Institute of Technology

Presentations

03:30 PM

(582a) Accelerated Discovery of Metal-Organic Frameworks for Gas Separations Using Bayesian Optimization
Eric Taw, Jeffrey B. Neaton

03:45 PM

(582b) Water-Bridges Substitute for Defects in Amine-Functionalized Uio-66, Boosting CO2 Adsorption
Arianjel Hernandez, Rebekah K. Impastato, Mohammad I. Hossain, Brooks Rabideau, Thomas Glover

04:00 PM

(582d) Smallest Repeating Units: A New Descriptor for Representing Zeolites and Periodic Frameworks
Akhilesh Gandhi, Faruque Hasan

04:15 PM

(582g) Incorporating Flexibility Effects into Metal-Organic Frameworks Adsorption Simulations
David Sholl, Zhenzi Yu, Dylan Anstine, Salah Eddine Boulfelfel, Coray Colina

04:30 PM

(582h) Revealing Specifics of Gas Adsorption in Metal-Organic Frameworks from Compartmentalization of Adsorption Isotherms
F. Silvio P. Dantas, Shivam Parashar, Alexander Neimark, Skandan Venkatraman

04:45 PM

(582i) Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures
Diego Gomez Gualdron, Ryther Anderson

05:00 PM

(582j) Computational Screening to Identify Metal-Organic Frameworks for Water Harvesting
Faramarz Joodaki, Andrew Rosen, Brandon Bukowski, Haoyuan Chen, Randall Snurr

05:15 PM

(412g) Molecular Dynamics Simulations of Enantiomeric Separations As an Interfacial Process in HPLC
Cynthia J. Jameson, Xiaoyu Wang, Sohail Murad