Digital polymer chemistry on the rise Tanja Junkers Monash University, Australia
Contemporary macromolecular chemistry has matured to a point where virtually any polymer structure can be synthesized via combinations of controlled polymerization approaches, post-polymerization modification and efficient ligation strategies. Still, often large hurdles have to be overcome to take the next step in research, that is being able to provide such complex materials reliably on significant scale for use in advanced applications. Digital chemistry, the fusion of classical chemistry with modern data science and computer science, opens an attractive avenue to overcome these issues. A further solution to the problem is to make use of continuous flow synthesis techniques. Flow reactors are associated with high reproducibility, intrinsically simple reaction scale- up and improved product qualities due to significant reduction of side reactions. Being an established method especially in the pharmaceutical chemistry domain, full potential with regards to macromolecular synthesis did not unfold until very recently. Among others, the benefits of using online-monitoring, reactor automation and machine- learning will be discussed and the development of fully autonomous based reactor systems presented. Machine-assisted synthesis of polymers is shown to be superior in accuracy in synthesis. Generally, the introduction of smart algorithms in synthesis control opens avenues into the digital chemistry space, and challenges and opportunities in this realm will be discussed, especially with regards to creating of ‘big data’ and handling of massive datasets in chemical research. At the same time, machine-learning methods show their effect in polymer chemistry. The long-aimed for dream of establishing structure-property relationships with good predictability has come into reach for the first time. Some examples, for instance the prediction of propagation rate coefficients of monomers based on some physical properties of the monomers is shown and discussed. References 1. Zaquen, M. Rubens, N. Corrigan, J. Xu, P.B. Zetterlund, C. Boyer, T. Junkers, Prog. Polym. Sci. 2020, 107, 101256. 2. Rubens, J.H. Vrijsen, J. Laun, T. Junkers, Angew. Chem. Int. Ed. 2019, 58, 3183-3187. 3. J. Van Herck, I. Abeysekara, A.-L. Buckinx, K. Cai, J. P. Hooker, K. Thakur, E. Van de Reydt, P.J. Voorter, D. Wyers, T. Junkers, Digital Discovery 2022, 1, 519-526.
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