2023 AIChE Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption

Chair

Gennady Gor, New Jersey Institute of Technology

Co-Chair

Nicholas Corrente, Rutgers University

Presentations

08:15 AM

(599b) Pre-Trained Universal Catalyst Nanoparticle Model for Screening Catalytic Activity in General Alloy Crystals
Jun Yin, Iftekar Karimi, Xiaonan Wang, Honghao Chen, Jiali Li

08:30 AM

(599a) Active Learning for Efficient Navigation of Multi-Component Gas Adsorption Landscapes in a MOF
Krishnendu Mukherjee, Yamil Colón, Etinosa Osaro

08:45 AM

(599d) Beyond the Conventional High-Throughput Computational Screening of MOFs
Daohui Zhao, Saad Aldin Mohamed, Jianwen Jiang

09:00 AM

(599e) Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66
Siddarth Achar, Leonardo Bernasconi, Jacob Wardzala, Linfeng Zhang, Karl Johnson

09:15 AM

(599h) Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in Uio-66
Priyanka Bholanath Shukla, Karl Johnson

09:30 AM

(599g) Multi-Fidelity Bayesian Optimization of Porous Materials for Gas Separations
Nickolas Gantzler, Cory Simon, Jana Doppa, Aryan Deshwal