共轭微孔聚合物的中尺度人工合成

IF 3.2 3区工程技术 Q2 CHEMISTRY, PHYSICAL Molecular Systems Design & Engineering Pub Date : 2023-10-12 DOI:10.1039/D3ME00130J

Catherine Mollart, Bartosz Ciborowski and Abbie Trewin

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摘要

这项工作报告了一种共轭微孔聚合物CMP-1的中尺度人工合成，使用混合粗粒度方法。

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Mesoscale artificial synthesis of conjugated microporous polymers†

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.

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来源期刊

Molecular Systems Design & Engineering Engineering-Biomedical Engineering

CiteScore

6.40

自引率

2.80%

发文量

144

期刊介绍： Molecular Systems Design & Engineering provides a hub for cutting-edge research into how understanding of molecular properties, behaviour and interactions can be used to design and assemble better materials, systems, and processes to achieve specific functions. These may have applications of technological significance and help address global challenges.