ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
A High-Pressure Study of TNT
Abstract: This proposal will explore the effect of elevated pressure on the widely used civil and military explosive TNT (trinitrotoluene). We are proposing a careful high-pressure neutron diffraction study on both polymorphs of TNT under hydrostatic conditions, with the aims of (i) identifying the evolution of structure as a function of pressure, including the changes in intermolecular interactions, (ii) exploring in detail the structural changes that occur near 2 GPa in the monoclinic form, (iii) exploring for the first time the effect of pressure on the orthorhombic form, and (iv) determining more reliable equations of state for the two polymorphs. These experimental results will be compared with the outputs from DFT-D calculations on each of the polymorphs as a function of pressure. These results will provide an enhanced understanding of the behaviour of this widely used material.
Principal Investigator: Professor Colin Pulham
Experimenter: Dr Craig Bull
Experimenter: Mr Karl Hope
Experimenter: Dr Sumit Konar
Experimenter: Dr Adam Michalchuk
Experimenter: Dr Nilgun SEN
DOI: 10.5286/ISIS.E.RB1720337
ISIS Experiment Number: RB1720337
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.89609060 | PEARL | 05 December 2020 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
Select the data format above to find
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Professor Colin Pulham et al; (2017): A High-Pressure Study of TNT, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1720337
Data is released under the CC-BY-4.0 license.
