High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole

Nurunnisa Atceken; Jack Hemingway; Craig L. Bull; Xiaojiao Liu; Adam A. L. Michalchuk; Sumit Konar; Carole Morrison; Colin R. Pulham

doi:10.1039/D3CP04526A

High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole

Nurunnisa Atceken, Jack Hemingway, Craig L. Bull, Xiaojiao Liu, Adam A. L. Michalchuk, Sumit Konar, Carole Morrison^*, Colin R. Pulham^*

^*Corresponding author for this work

Chemistry

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Abstract

Herein we report the first high-pressure study of the energetic material 3,4,5-trinitro-1Hpyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction. A new high-pressure phase, termed Form II, was first identified through a substantial change in the neutron powder diffraction patterns recorded over the range 4.6–5.3 GPa, and was characterised further by compression of a single crystal to 5.3 GPa in a diamond-anvil cell using X-ray diffraction. 3,4,5-TNP was found to be sensitive to initiation under pressure, as demonstrated by its unexpected and violent decomposition at elevated pressures in successive powder diffraction experiments. Initiation coincided with the sluggish phase transition from Form I to Form II. Using a vibrational up-pumping model, its increased sensitivity under pressure can be explained by pressure-induced mode hardening. These findings have potential implications for the safe handling of 3,4,5-TNP, on the basis that shock- or pressure-loading may lead to significantly increased sensitivity to initiation

Original language	English
Journal	Physical Chemistry Chemical Physics
Early online date	9 Nov 2023
DOIs	https://doi.org/10.1039/D3CP04526A
Publication status	E-pub ahead of print - 9 Nov 2023

Bibliographical note

Acknowledgments:
We thank the Turkish Ministry of National Education for providing financial support for a studentship. All neutron powder diffraction data were collected on the PEARL instrument at the ISIS Neutron and Muon Source, UK (doi.org/10.5286/ISIS.E.RB1920623). We thank Nicholas Funnell and Christopher Ridley (ISIS, STFC) for their help in performing the high-pressure neutron experiments on PEARL. This material is also based upon work supported by the Air Force Office of Scientific Research under award number FA8655- 20-1-7000. We are grateful for computational support from the United Kingdom Materials and Molecular Modelling Hub, which is partly funded by EPSRC (EP/PO20194 and EP/TO22213), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/PO22561/1.

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@article{94fd79d63d30418bb804c77b0938cbc8,

title = "High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole",

abstract = " Herein we report the first high-pressure study of the energetic material 3,4,5-trinitro-1Hpyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction. A new high-pressure phase, termed Form II, was first identified through a substantial change in the neutron powder diffraction patterns recorded over the range 4.6–5.3 GPa, and was characterised further by compression of a single crystal to 5.3 GPa in a diamond-anvil cell using X-ray diffraction. 3,4,5-TNP was found to be sensitive to initiation under pressure, as demonstrated by its unexpected and violent decomposition at elevated pressures in successive powder diffraction experiments. Initiation coincided with the sluggish phase transition from Form I to Form II. Using a vibrational up-pumping model, its increased sensitivity under pressure can be explained by pressure-induced mode hardening. These findings have potential implications for the safe handling of 3,4,5-TNP, on the basis that shock- or pressure-loading may lead to significantly increased sensitivity to initiation",

author = "Nurunnisa Atceken and Jack Hemingway and Bull, {Craig L.} and Xiaojiao Liu and Michalchuk, {Adam A. L.} and Sumit Konar and Carole Morrison and Pulham, {Colin R.}",

note = "Acknowledgments: We thank the Turkish Ministry of National Education for providing financial support for a studentship. All neutron powder diffraction data were collected on the PEARL instrument at the ISIS Neutron and Muon Source, UK (doi.org/10.5286/ISIS.E.RB1920623). We thank Nicholas Funnell and Christopher Ridley (ISIS, STFC) for their help in performing the high-pressure neutron experiments on PEARL. This material is also based upon work supported by the Air Force Office of Scientific Research under award number FA8655- 20-1-7000. We are grateful for computational support from the United Kingdom Materials and Molecular Modelling Hub, which is partly funded by EPSRC (EP/PO20194 and EP/TO22213), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/PO22561/1.",

year = "2023",

month = nov,

day = "9",

doi = "10.1039/D3CP04526A",

language = "English",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole

AU - Atceken, Nurunnisa

AU - Hemingway, Jack

AU - Bull, Craig L.

AU - Liu, Xiaojiao

AU - Michalchuk, Adam A. L.

AU - Konar, Sumit

AU - Morrison, Carole

AU - Pulham, Colin R.

N1 - Acknowledgments: We thank the Turkish Ministry of National Education for providing financial support for a studentship. All neutron powder diffraction data were collected on the PEARL instrument at the ISIS Neutron and Muon Source, UK (doi.org/10.5286/ISIS.E.RB1920623). We thank Nicholas Funnell and Christopher Ridley (ISIS, STFC) for their help in performing the high-pressure neutron experiments on PEARL. This material is also based upon work supported by the Air Force Office of Scientific Research under award number FA8655- 20-1-7000. We are grateful for computational support from the United Kingdom Materials and Molecular Modelling Hub, which is partly funded by EPSRC (EP/PO20194 and EP/TO22213), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/PO22561/1.

PY - 2023/11/9

Y1 - 2023/11/9

N2 - Herein we report the first high-pressure study of the energetic material 3,4,5-trinitro-1Hpyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction. A new high-pressure phase, termed Form II, was first identified through a substantial change in the neutron powder diffraction patterns recorded over the range 4.6–5.3 GPa, and was characterised further by compression of a single crystal to 5.3 GPa in a diamond-anvil cell using X-ray diffraction. 3,4,5-TNP was found to be sensitive to initiation under pressure, as demonstrated by its unexpected and violent decomposition at elevated pressures in successive powder diffraction experiments. Initiation coincided with the sluggish phase transition from Form I to Form II. Using a vibrational up-pumping model, its increased sensitivity under pressure can be explained by pressure-induced mode hardening. These findings have potential implications for the safe handling of 3,4,5-TNP, on the basis that shock- or pressure-loading may lead to significantly increased sensitivity to initiation

AB - Herein we report the first high-pressure study of the energetic material 3,4,5-trinitro-1Hpyrazole (3,4,5-TNP) using neutron powder diffraction and single-crystal X-ray diffraction. A new high-pressure phase, termed Form II, was first identified through a substantial change in the neutron powder diffraction patterns recorded over the range 4.6–5.3 GPa, and was characterised further by compression of a single crystal to 5.3 GPa in a diamond-anvil cell using X-ray diffraction. 3,4,5-TNP was found to be sensitive to initiation under pressure, as demonstrated by its unexpected and violent decomposition at elevated pressures in successive powder diffraction experiments. Initiation coincided with the sluggish phase transition from Form I to Form II. Using a vibrational up-pumping model, its increased sensitivity under pressure can be explained by pressure-induced mode hardening. These findings have potential implications for the safe handling of 3,4,5-TNP, on the basis that shock- or pressure-loading may lead to significantly increased sensitivity to initiation

U2 - 10.1039/D3CP04526A

DO - 10.1039/D3CP04526A

M3 - Article

SN - 1463-9076

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole

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