2020 Virtual AIChE Annual Meeting

Session: Experimental and Computational Approaches to Accelerate and Discover Inorganic Materials

Chair

Co-Chair

Nune, S., Pacific Northwest National Laboratory (PNNL)

Presentations

08:00 AM

(18a) Predictive Modeling of Adsorption and Transport in Zeolites: From High-Throughput Screening to First Principles Simulations
Siepmann, J., Bai, P., Sun, Y., Fetisov, E., Shah, M. S., DeJaco, R. F., Josephson, T. R., Tsapatsis, M.

08:15 AM

(18b) Machine Learning-Aided Discovery and Design of Metal-Organic Frameworks for Sour Gas Sweetening
Cho, E. H., Deng, X., Lin, L. C.

08:30 AM

(18c) Towards Automated and Comprehensive Exploration of the Methane Physisorption Space Using an Iterative Mutation Search Algorithm
Boone, P., Wilmer, C. E.

08:45 AM

(18d) A Recommender System to Match Metal-Organic Frameworks with Gases
Sturluson, A., McConachie, G., Huynh, M., Hough, S., Fern, X., Siderius, D., Simon, C.

09:00 AM

(18e) Camd: An AI-Accelerated Iterative Materials Discovery Platform
Montoya, J., Aykol, M.

09:15 AM

(18g) Evaluating Candidates for New Zeolites with Machine Learning
Helfrecht, B., Semino, R., Pireddu, G., Auerbach, S. M., Ceriotti, M.

09:30 AM

(18h) Surface Segregation across Ternary Alloy Composition Space
Gellman, A., Guo, Z., Yin, C.