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

Reece, Christian and Willock, David J. and Trewin, Abbie (2015) Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Physical Chemistry Chemical Physics, 17 (2). pp. 817-823. ISSN 1463-9076

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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:
Journal Article
Journal or Publication Title:
Physical Chemistry Chemical Physics
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600/1606
Subjects:
ID Code:
72106
Deposited By:
Deposited On:
10 Dec 2014 15:14
Refereed?:
Yes
Published?:
Published
Last Modified:
25 Feb 2020 07:19