Molecular and Data Science Modeling of Adsorption

Chair(s):
Gor, G., New Jersey Institute of Technology
Co-chair(s):
Lin, L. C., The Ohio State University
Papers:
8:00 AM
(199a) High-Throughput Computational Screening of Metal-Organic Frameworks for Selective Adsorption of C2H6 over C2H4
8:15 AM
(199b) Multi-Layer Connectivity-Based Atom Contribution (m-CBAC) Approach: Fast and Accurate Charge Assignments to MOFs for Adsorption Simulations
8:30 AM
(199c) Incorporating Intrinsic Flexibility Effect into MOF Adsorption Properties Simulation at a Low Computational Cost
8:45 AM
(199d) Combining High-Throughput Molecular Simulations and Machine Learning to Optimize Adsorption Processes
9:00 AM
(199e) Computational Screening of Metal-Catecholate Functionalized Metal-Organic Frameworks for Room Temperature Hydrogen Storage
9:15 AM
(199f) Pore Level Decomposition of Adsorption Isotherms in Metal Organic Frameworks
9:30 AM
(199g) Modeling of Adsorption in Pristine and Defective Metal Organic Framework Materials

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