Impact of surface energy on the shock properties of granular explosives

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-01, Vol.148 (3), p.034704-034704
Main Authors: Bidault, X., Pineau, N.
Format: Article
Language:English
Subjects:
Detonation
Diamonds
Equations of state
Explosive impact tests
Explosives
HMX
Macroscopic models
Molecular dynamics
Nanostructure
Overheating
Porosity
Properties (attributes)
RDX
Surface energy
TATB
Trinitrotoluene
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Summary:This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5009072