2020 Virtual AIChE Annual Meeting

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

Chair

Co-Chair

Satish Nune, 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
Joern Siepmann, Peng Bai, Yangzesheng Sun, Evgenii Fetisov, Mansi S. Shah, Robert F. DeJaco, Tyler R. Josephson, Michael Tsapatsis

08:15 AM

(18b) Machine Learning-Aided Discovery and Design of Metal-Organic Frameworks for Sour Gas Sweetening
Eun Hyun Cho, Xuepeng Deng, Li-Chiang Lin

08:30 AM

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

08:45 AM

(18d) A Recommender System to Match Metal-Organic Frameworks with Gases
Arni Sturluson, Grant McConachie, Melanie Huynh, Samuel Hough, Xiaoli Fern, Daniel Siderius, Cory Simon

09:00 AM

(18e) Camd: An AI-Accelerated Iterative Materials Discovery Platform
Joseph Montoya, Muratahan Aykol

09:15 AM

(18g) Evaluating Candidates for New Zeolites with Machine Learning
Benjamin Helfrecht, Rocio Semino, Giovanni Pireddu, Scott M. Auerbach, Michele Ceriotti

09:30 AM

(18h) Surface Segregation across Ternary Alloy Composition Space
Andrew Gellman, Zhitao Guo, Chunrong Yin