2020 Virtual AIChE Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption

Chair

Gennady Gor, New Jersey Institute of Technology

Co-Chair

Li-Chiang Lin, The Ohio State University

Presentations

08:00 AM

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

08:15 AM

(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, Li-Chiang Lin

08:30 AM

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

08:45 AM

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

09:00 AM

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

09:15 AM

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

09:30 AM

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