199 Molecular and Data Science Modeling of Adsorption

Monday, November 16, 2020: 8:00 AM - 9:00 AM
Separations Division (02) (PreRecorded+)
Sponsor:
Adsorption and Ion Exchange
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)
Chair:
Gennady Gor Email: gor@njit.edu
Co-Chair:
Li-Chiang Lin Email: lin.2645@osu.edu


(199a) High-Throughput Computational Screening of Metal-Organic Frameworks for Selective Adsorption of C2H6 over C2H4
Hongjian Tang and Jianwen Jiang


(199b) Multi-Layer Connectivity-Based Atom Contribution (m-CBAC) Approach: Fast and Accurate Charge Assignments to MOFs for Adsorption Simulations
Changlong Zou, Drace R. Penley, Eun Hyun Cho and Li-Chiang Lin


(199c) Incorporating Intrinsic Flexibility Effect into MOF Adsorption Properties Simulation at a Low Computational Cost
Zhenzi Yu and David S. Sholl


(199d) Combining High-Throughput Molecular Simulations and Machine Learning to Optimize Adsorption Processes
J. Ilja Siepmann, Yangzesheng Sun, Tyler R. Josephson and Robert F. DeJaco


(199e) Computational Screening of Metal-Catecholate Functionalized Metal-Organic Frameworks for Room Temperature Hydrogen Storage
Haoyuan Chen and Randall Q. Snurr


(199f) Pore Level Decomposition of Adsorption Isotherms in Metal Organic Frameworks
Shivam Parashar, Qing Zhu, F. Silvio P. Dantas and Alexander Neimark


(199g) Modeling of Adsorption in Pristine and Defective Metal Organic Framework Materials
Xin Wei, Priyanka B. Shukla, Christopher E. Wilmer and J. Karl Johnson
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