2021 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption I

Chair

Lin, L. C., The Ohio State University

Co-Chairs

Gor, G., New Jersey Institute of Technology
Emelianova, A., New Jersey Institute of Technology

Presentations

03:30 PM

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

03:45 PM

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

04:00 PM

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

04:15 PM

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

04:30 PM

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

04:45 PM

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

05:00 PM

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

05:15 PM

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