2020 Virtual AIChE Annual Meeting

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

Chair

Zachary Ulissi, Carnegie Mellon University

Co-Chairs

Presentations

08:00 AM

(219a) Finding Optimal Reaction Routes in Chemical Reaction Networks
Jana M. Weber, Zhen Guo, Pietro Liò, Alexei A. Lapkin

08:15 AM

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

08:30 AM

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

08:45 AM

(219d) Meso-Kinetic Transient Optimization Via Machine Learning
Matthew Kunz, Rakesh Batchu, Yixiao Wang, Adam Yonge, Andrew Medford, Zongtang Fang, Denis Constales, Gregory Yablonsky, Rebecca Fushimi

09:00 AM

(219e) Improving Microkinetic Models of Catalytic Reactions Using Machine Learning
Srinivas Rangarajan, Huijie Tian

09:15 AM

(219h) Characterizing Complex Solvent Environments in Acid-Catalyzed Reactions Using Molecular Dynamics Simulations and 3D Convolutional Neural Nets
Shengli Jiang, Alex K. Chew, Weiqi Zhang, Reid Van Lehn, Victor M. Zavala

10:00 AM

(513cd) A Data Driven Investigation of Catalytic Upgrading of Ethane to Ethylene over Ga/Al2O3
Maximilian Cohen, Weiqi Chen, Dionisios Vlachos