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Mesoscale artificial synthesis of conjugated microporous polymers †

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<mark>Journal publication date</mark>1/12/2023
<mark>Journal</mark>Molecular Systems Design &amp; Engineering
Issue number12
Pages (from-to)1456-1461
Publication StatusPublished
Early online date12/10/23
<mark>Original language</mark>English

Abstract

This work reports the mesoscale artificial synthesis of a conjugated microporous polymer, CMP-1, using a hybrid coarse-grained methodology. Whilst using a coarse grain approach does give a lower density and surface area when compared to the all-atom equivalent, this allowed a simulation cell volume scale-up of up to 64 times, and an overall speed-up factor of 44% when compared to the all-atom equivalent.