2020 Virtual AIChE Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption

Chair

Gor, G., New Jersey Institute of Technology

Co-Chair

Lin, L. C., The Ohio State University

Presentations

08:00 AM

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

08:15 AM

(199b) Multi-Layer Connectivity-Based Atom Contribution (m-CBAC) Approach: Fast and Accurate Charge Assignments to MOFs for Adsorption Simulations
Zou, C., Penley, D. R., Cho, E. H., Lin, L. C.

08:30 AM

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

08:45 AM

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

09:00 AM

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

09:15 AM

(199f) Pore Level Decomposition of Adsorption Isotherms in Metal Organic Frameworks
Parashar, S., Zhu, Q., Dantas, F. S. P., Neimark, A.

09:30 AM

(199g) Modeling of Adsorption in Pristine and Defective Metal Organic Framework Materials
Wei, X., Wilmer, C. E., Johnson, K., Shukla, P. B.