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Identification of strategic molecules for future circular supply chains using large reaction networks

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Abstract

Networks of chemical reactions represent relationships between molecules within chemical supply chains and promise to enhance planning of multi-step synthesis routes from bio-renewable feedstocks. This study aims to identify strategic molecules in chemical reaction networks that may potentially play a significant role within the future circular economy. We mine Reaxys® database in order to assemble a network of chemical reactions. We describe molecules within the network by a portfolio of graph theoretical features, and identify strategic molecules with an isolation forest search algorithm. In this work we have identified a list of potential strategic molecules and indicated possibilities for reaction planning using these. This is exemplified by a potential supply chain of functional molecules from bio-waste streams that could be used as feedstocks without being converted to syngas. This work extends the methodology of analysis of reaction networks to the generic problem of development of new reaction pathways based on novel feedstocks.

Graphical abstract: Identification of strategic molecules for future circular supply chains using large reaction networks

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Publication details

The article was received on 31 May 2019, accepted on 30 Jul 2019 and first published on 13 Aug 2019


Article type: Paper
DOI: 10.1039/C9RE00213H
React. Chem. Eng., 2019, Advance Article

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    Identification of strategic molecules for future circular supply chains using large reaction networks

    J. M. Weber, P. Lió and A. A. Lapkin, React. Chem. Eng., 2019, Advance Article , DOI: 10.1039/C9RE00213H

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