Issue 12, 2023

Mesoscale artificial synthesis of conjugated microporous polymers

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.

Graphical abstract: Mesoscale artificial synthesis of conjugated microporous polymers

Supplementary files

Article information

Article type
Communication
Submitted
16 Aug 2023
Accepted
10 Oct 2023
First published
12 Oct 2023
This article is Open Access
Creative Commons BY license

Mol. Syst. Des. Eng., 2023,8, 1456-1461

Mesoscale artificial synthesis of conjugated microporous polymers

C. Mollart, B. Ciborowski and A. Trewin, Mol. Syst. Des. Eng., 2023, 8, 1456 DOI: 10.1039/D3ME00130J

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