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

Literature Information

Publication Date 2014-11-14
DOI 10.1039/C4CP04046E
Impact Factor 3.676
Authors

Christian Reece, David J. Willock, Abbie Trewin


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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