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

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Modelling analysis of the structure and porosity of covalent triazine-based frameworks. / Reece, Christian; Willock, David J.; Trewin, Abbie.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 2, 14.01.2015, p. 817-823.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Reece, C, Willock, DJ & Trewin, A 2015, 'Modelling analysis of the structure and porosity of covalent triazine-based frameworks', Physical Chemistry Chemical Physics, vol. 17, no. 2, pp. 817-823. https://doi.org/10.1039/C4CP04046E

APA

Vancouver

Reece C, Willock DJ, Trewin A. Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Physical Chemistry Chemical Physics. 2015 Jan 14;17(2):817-823. https://doi.org/10.1039/C4CP04046E

Author

Reece, Christian ; Willock, David J. ; Trewin, Abbie. / Modelling analysis of the structure and porosity of covalent triazine-based frameworks. In: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, No. 2. pp. 817-823.

Bibtex

@article{d9f0861f025a44ef98df82bccc00e893,
title = "Modelling analysis of the structure and porosity of covalent triazine-based frameworks",
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.",
author = "Christian Reece and Willock, {David J.} and Abbie Trewin",
year = "2015",
month = jan,
day = "14",
doi = "10.1039/C4CP04046E",
language = "English",
volume = "17",
pages = "817--823",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "2",

}

RIS

TY - JOUR

T1 - Modelling analysis of the structure and porosity of covalent triazine-based frameworks

AU - Reece, Christian

AU - Willock, David J.

AU - Trewin, Abbie

PY - 2015/1/14

Y1 - 2015/1/14

N2 - 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.

AB - 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.

U2 - 10.1039/C4CP04046E

DO - 10.1039/C4CP04046E

M3 - Journal article

VL - 17

SP - 817

EP - 823

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 2

ER -