Mesoscale artificial synthesis of conjugated microporous polymers †

Mollart, Catherine and Ciborowski, Bartosz and Trewin, Abbie (2023) Mesoscale artificial synthesis of conjugated microporous polymers †. Molecular Systems Design & Engineering (12). pp. 1456-1461. ISSN 2058-9689

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.