Mesoscale artificial synthesis of conjugated microporous polymers

2^nd December 2024, 14:00
Abbie Trewin
Lancaster University, UK

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.