2020 Virtual AIChE Annual Meeting

Session: Applications of Data Science in Catalysis and Reaction Engineering III

Chair

Ulissi, Z., Carnegie Mellon University

Co-Chairs

Presentations

08:00 AM

(219a) Finding Optimal Reaction Routes in Chemical Reaction Networks
Weber, J. M., Guo, Z., Liò, P., Lapkin, A. A.

08:15 AM

(219b) Kinexns (Kinetics of Reactions): an Open Source Python Package for Chemical Kinetic Modeling
Ashraf, C., Pfaendtner, J.

08:30 AM

(219c) Artificial Intelligence with Microreactors for the Activity and Mechanism of a Zirconocene-Catalyzed Olefin Polymerization
Rizkin, B., Hartman, R.

08:45 AM

(219d) Meso-Kinetic Transient Optimization Via Machine Learning
Kunz, M., Batchu, R., Wang, Y., Yonge, A., Medford, A., Fang, Z., Constales, D., Yablonsky, G., Fushimi, R.

09:00 AM

(219e) Improving Microkinetic Models of Catalytic Reactions Using Machine Learning
Rangarajan, S., Tian, H.

09:15 AM

(219h) Characterizing Complex Solvent Environments in Acid-Catalyzed Reactions Using Molecular Dynamics Simulations and 3D Convolutional Neural Nets
Jiang, S., Chew, A. K., Zhang, W., Van Lehn, R., Zavala, V. M.

10:00 AM

(513cd) A Data Driven Investigation of Catalytic Upgrading of Ethane to Ethylene over Ga/Al2O3
Cohen, M., Chen, W., Vlachos, D.