A High-Pressure Study of TNT

DOI

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.

Identifier
DOI https://doi.org/10.5286/ISIS.E.89609060
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/89609060
Provenance
Creator Dr Craig Bull; Mr Karl Hope; Professor Colin Pulham; Dr Sumit Konar; Dr Adam Michalchuk; Dr Nilgun SEN
Publisher ISIS Neutron and Muon Source
Publication Year 2020
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2017-11-30T10:00:00Z
Temporal Coverage End 2017-12-05T10:00:00Z