2023 AIChE Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption

Chair

Gor, G., New Jersey Institute of Technology

Co-Chair

Corrente, N., Rutgers University

Presentations

08:15 AM

(599b) Pre-Trained Universal Catalyst Nanoparticle Model for Screening Catalytic Activity in General Alloy Crystals
Yin, J., Karimi, I., Wang, X., Chen, H., Li, J.

08:30 AM

(599a) Active Learning for Efficient Navigation of Multi-Component Gas Adsorption Landscapes in a MOF
Mukherjee, K., Colón, Y., Osaro, E.

08:45 AM

(599d) Beyond the Conventional High-Throughput Computational Screening of MOFs
Zhao, D., Mohamed, S. A., Jiang, J.

09:00 AM

(599e) Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66
Achar, S., Bernasconi, L., Wardzala, J., Zhang, L., Johnson, K.

09:15 AM

(599h) Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in Uio-66
Shukla, P. B., Johnson, K.

09:30 AM

(599g) Multi-Fidelity Bayesian Optimization of Porous Materials for Gas Separations
Gantzler, N., Simon, C., Doppa, J., Deshwal, A.