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- Title
Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics.
- Authors
Ma, Song; Li, Yajin; Li, Yang; Luo, Yunjun
- Abstract
To improve the practicality and safety of a novel explosive dihydroxylamm onium 5,5′-bis (tetrazole)-1,1′-diolate (TKX-50), polyvinylidene difluoride (PVDF) and polychlorotrifluoroe-thylene (PCTFE) were respectively added to the TKX-50, forming the polymer-bonded explosives (PBX). Interfacial and mechanical properties of PBX were investigated through molecular dynamics (MD) method, desensitizing mechanisms of fluorine-polymers for TKX-50 were researched by compression and bulk shear simulations. Results show that the binding energies ( E) between polymers (PVDF or PCTFE) and TKX-50 surfaces all rank in order of (011) > (100) > (010), shorter interatomic distance and the resulted higher potentials lead to higher E on TKX-50/PVDF interfaces than that on PCTFE/TKX-50 interfaces. Compared with TKX-50, the ductility of PBX is improved due to the isotropic mechanical property and flexibility of fluorine-polymers especially the PCTFE. Desensitizing effect of fluorine-polymers for TKX-50 is found under loading condition, which is attributed to the enhanced compressibility and buffer capacity against external pressure in compression, as well as the improved lubricity to reduce the sliding potentials in bulk shear process. [Figure not available: see fulltext.]
- Subjects
MOLECULAR dynamics; POLYMER research; POLYVINYLIDENE fluoride; POLYCHLOROTRIFLUOROETHYLENE; ONIUM ions
- Publication
Journal of Molecular Modeling, 2016, Vol 22, Issue 2, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-016-2913-4