Richards, LA;
Nash, A;
Phipps, MJS;
de Leeuwad, NH;
(2018)
A molecular dynamics study of plasticiser migration in nitrocellulose binders.
New Journal of Chemistry
, 21
pp. 17420-17428.
10.1039/C8NJ03464H.
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Abstract
The migration of the energetic plasticisers 1-nitramino-2,3-dinitroxypropane; 2,4-dinitroethylbenzene; and 2,4,6-trinitroethylbenzene in two nitrocellulose binder mixtures has been investigated by the calculation of diffusion coefficients and activation energies of diffusion from molecular dynamics simulations. The study included parameterisation of force fields for nitrocellulose; 1-nitramino-2,3-dinitroxypropane; the stabilizer ethyl centralite; and the overall nitrocellulose binder mixtures. Simulated densities obtained were in very good agreement with experimental densities. The diffusion coefficients compare favourably with experimental values available for similar systems, when differences such as the proportions of plasticisers are taken into consideration. Examination of the plasticiser diffusion rates suggests that 1-nitramino-2,3-dinitroxypropane migrates more slowly from a nitrocellulose binder than 2,4-dinitroethylbenzene for the nitrocellulose and plasticiser proportions used in this study. Understanding plasticiser migration is essential for the long-term storage of energetic material formulations without significant changes occurring in their properties or compositions.
| Type: | Article |
|---|---|
| Title: | A molecular dynamics study of plasticiser migration in nitrocellulose binders |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/C8NJ03464H |
| Publisher version: | https://doi.org/10.1039/C8NJ03464H |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10064188 |
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