Mandle, RJ orcid.org/0000-0001-9816-9661 (2023) Automated Flow Synthesis of Algorithmically Designed Ferroelectric Nematogens. Liquid Crystals, 50 (3). pp. 534-542. ISSN 0267-8292
Abstract
The synthesis of the ferroelectric nematic material RM734 is telescoped into a single continuous flow process, utilising inline liquid–liquid separation to remove reactants and by-products from the reaction stream. Following the final synthetic step, we subject the semi-crude material to offline automated chromatography. Materials can be prepared on a gram scale (12 minutes) and chromatographically purified (8 minutes) in around 20 minutes. Over a given time interval the system described herein can prepare a far larger number of materials (on gram scale) than an experienced chemist. Secondly, we implement an established process for generation of new molecular structures via a genetic algorithm, which generates many new candidate structures per iteration. A filter removes undesirable structures, and a fast semi-empirical QM calculation is performed on those that remain. A neural network trained against a library of nematic and ferroelectric nematic materials is used to rank the candidate structures based on the QM output and a fingerprinting process, with the highest scoring candidates then used to seed a new round of mutations. We combine these two approaches; we generated and ranked several tens of thousands of variants of RM734 and synthesised a small library of materials using our continuous flow protocol.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent. |
Keywords: | Liquid crystals; flow chemistry; RM734; ferroelectric nematics |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Soft Matter Physics (Leeds) |
Funding Information: | Funder Grant number MRC (Medical Research Council) MR/W006391/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 03 May 2023 09:03 |
Last Modified: | 19 Jul 2023 15:07 |
Status: | Published |
Publisher: | Taylor & Francis |
Identification Number: | 10.1080/02678292.2023.2208550 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:198776 |
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