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.
Impact dynamics of energetic materials – INS/DFT study of DADNE
Abstract: The goal of the project is to be able to computationally predict impact sensitivities of novel energetic materials using very exact methods for single-molecule calculations. This is done by assuring transferability of high accuracy electron correlated picture of a single molecule into the solid phase description. To accomplish this, a highly accurate neutron vibrational spectra need to be generated for both phases. INS is the preferred technique, considering some of the decomposition pathways include proton transfer reaction.
Principal Investigator: Dr Piotr Rozyczko
Experimenter: Dr Celine Durniak
Local Contact: Dr Jeff Armstrong
Experimenter: Dr Thomas Rod
Experimenter: Dr Simon Ward
DOI: 10.5286/ISIS.E.RB1920002
ISIS Experiment Number: RB1920002
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB1920002-1 | TOSCA | 07 December 2022 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
Select the data format above to find
out more about it.
Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Piotr Rozyczko et al; (2019): Impact dynamics of energetic materials – INS/DFT study of DADNE, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1920002
Data is released under the CC-BY-4.0 license.
