Design of Microreactors with in situ Spectroscopy and Machine Intelligence for Faster Discovery
Our laboratory is advancing the design of artificially intelligent micro-scale reactors for the study of multiphase physical and chemical rate processes. The design of such novel laboratory flow reactors has the potential to advance green chemistry, make chemical reactions safer, discovery new catalysts, minimize the building space and energy requirements, expedite information, and yield more accurate kinetic models and mechanisms. The approach has merit to revolutionize science and the engineering.
This three-part seminar will summarize our recent findings. The first part will introduce in situ Raman spectroscopy designed to probe reacting liquid-liquid interfaces for organometallic catalysis. The reaction mechanisms of both a multiphase Suzuki-Miyaura cross-coupling using a natural product ligand and an example Heck-Cassar alkyne cross-coupling will be examined. The second part of the talk will focus on next-generation microfluidics designed for the discovery of materials science. Included in this topic will be our work on in situ Raman spectroscopy to discover the role of transport limitations in methane hydrate crystallization and dissociation, and the self-assembly of macromolecules such as asphaltenes in porous media will be explored. Microfluidic self-assembly of DNA origami will be briefly summarized, which includes the first ever reported example of folding kinetics. Our seminal work on microfluidic non-photochemical laser induced nucleation will also be introduced. Microreactors with in situ spectroscopic methods create the possibility to exploit artificial neural networks in chemical science, and thus the third and final part of this seminar will develop the rationale to design microreactors aided by supervised machine learning. Their use could accelerate the discovery of metallocene catalysts for highly complex and notoriously difficult to control olefin polymerizations, especially when little or no experimental kinetic data are available. This seminar will conclude with a brief discussion of emerging trends in catalysis and reaction engineering.