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Combining Automated Microfluidic Experimentation with Machine Learning for Efficient Polymerization Design

preprint
submitted on 02.01.2020 and posted on 08.01.2020 by Benjamin Rizkin, Albert Shkolnik, Neil Ferraro, Ryan L. Hartman

Understanding polymerization reactions has challenges relating to the complexity of the systems, hazards associated with the reagents, environmental footprint of the operations, and the highly non-linear topologies of reaction spaces. In this work, we aim to present a new methodology for studying such complex reactions using machine-learning-assisted automated microchemical reactors. A custom-designed rapidly prototyped microreactor is used in conjunction with in situ infrared thermography and efficient, high-speed experimentation to map the reaction space for a zirconocene polymerization catalyst. Chemical waste was decreased by two orders of magnitude and catalytic discovery was performed in one hour. Here we show that efficient microfluidic technology can be coupled with machine learning algorithms to obtain high-fidelity datasets on a complex chemical reaction.

Funding

CBET-1701393

History

Email Address of Submitting Author

bar418@nyu.edu

Institution

New York University

Country

United States

ORCID For Submitting Author

0000-0002-9362-9216

Declaration of Conflict of Interest

No conflict of interest

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