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Modelling analysis of the structure and porosity of covalent triazine-based frameworks

Reece, Christian, Willock, David James and Trewin, Abbie 2014. Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Physical Chemistry Chemical Physics 17 (2) , pp. 817-823. 10.1039/C4CP04046E

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Abstract

Varying degrees of order have been found experimentally for a series of covalent triazine-based frameworks (CTFs) when synthesised under different reaction conditions. Here, we use molecular modelling to discuss the potential origins of this structural order by analysis of the node and strut building blocks. We use a combination of small model structures based on DFT optimised monomer units and more extended simulations using automated structure growth and molecular dynamics to discuss the influence of the strut structure on the local crystallinity of these materials.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Last Modified: 12 Aug 2019 15:00
URI: http://orca.cf.ac.uk/id/eprint/69532

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