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Issue 21, 2018
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A molecular dynamics study of plasticiser migration in nitrocellulose binders

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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.

Graphical abstract: A molecular dynamics study of plasticiser migration in nitrocellulose binders

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Publication details

The article was received on 11 Jul 2018, accepted on 14 Sep 2018 and first published on 14 Sep 2018


Article type: Paper
DOI: 10.1039/C8NJ03464H
Citation: New J. Chem., 2018,42, 17420-17428
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    A molecular dynamics study of plasticiser migration in nitrocellulose binders

    L. A. Richards, A. Nash, M. J. S. Phipps and N. H. de Leeuw, New J. Chem., 2018, 42, 17420
    DOI: 10.1039/C8NJ03464H

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