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A molecular dynamics study of plasticiser migration in nitrocellulose binders

Richards, Lisa A., Nash, Anthony, Phipps, Maximillian Joshua Sebastian and de Leeuw, Nora 2018. A molecular dynamics study of plasticiser migration in nitrocellulose binders. New Journal of Chemistry 42 (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.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1144-0546
Funders: EPSRC
Date of First Compliant Deposit: 13 November 2018
Date of Acceptance: 14 September 2018
Last Modified: 14 Nov 2018 16:15
URI: http://orca-mwe.cf.ac.uk/id/eprint/116709

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