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

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<mark>Journal publication date</mark>14/01/2015
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number2
Volume17
Number of pages7
Pages (from-to)817-823
Publication statusPublished
Early online date14/11/14
Original languageEnglish

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.