Applications of Data Science in Catalysis and Reaction Engineering III

Chair(s):
Ulissi, Z., Carnegie Mellon University
Co-chair(s):

TBD

Papers:
8:00 AM
(219a) Finding Optimal Reaction Routes in Chemical Reaction Networks
8:15 AM
(219b) Kinexns (Kinetics of Reactions): an Open Source Python Package for Chemical Kinetic Modeling
8:30 AM
(219c) Artificial Intelligence with Microreactors for the Activity and Mechanism of a Zirconocene-Catalyzed Olefin Polymerization
8:45 AM
(219d) Meso-Kinetic Transient Optimization Via Machine Learning
9:00 AM
(219e) Improving Microkinetic Models of Catalytic Reactions Using Machine Learning
9:15 AM
(219h) Characterizing Complex Solvent Environments in Acid-Catalyzed Reactions Using Molecular Dynamics Simulations and 3D Convolutional Neural Nets
10:00 AM
(513cd) A Data Driven Investigation of Catalytic Upgrading of Ethane to Ethylene over Ga/Al2O3
Topics: 
Chemical Reaction Engineering
Computational Molecular Engineering

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