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International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.28 SNIP: 0.421 CiteScore™: 0.9

ISSN Print: 2150-766X
ISSN Online: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2013005416
pages 319-333

MOLECULAR MODELING: TOWARD A REALISTIC APPROACH TO MODEL ENERGETIC MATERIALS

David Brochu
DND
Mounir Jaidann
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Hakima Abou-Rachid
Defence Research and Development Canada−Valcartier Research Centre, Government of Canada, 2459 de la Bravoure Road, Québec, QC, Canada, G3J 1X5
Jamie Neidert
U.S. Army Aviation and Missile Research Development and Engineering Center, Redstone Arsenal, Huntsville, Alabama 35898
Josee Brisson
Département de Chimie, CERMA (Centre de Recherche sur les Matériaux Avancés) and CQMF (Centre Québécois sur les Matériaux Fonctionnels), Faculté des Sciences et de Génie, Université Laval, Québec, Canada G1V 0A6

ABSTRACT

Models of plastic-bonded explosives were created with the aim of studying the mechanical properties and sensitivity because the latter is one of the most important problems in relation to energetic materials. Previous models proposed in the literature used short plastic chains, which are appropriate for interaction modeling. In the present work, a model with a single, long chain was built, which is more appropriate for modeling mechanical properties. The representative hydroxyl-terminated polybutadiene (HTPB)/dioctyladipate (DOA)/cyclotrimethylenetrinitramine (RDX) system was used (81.4 w/w% of RDX and 18.6 w/w% of the amorphous HTPB/DOA phase, with a 60/40 ratio between the polymer and plasticizer). The HTPB chain was composed of 48 trans groups, 16 cis groups, and 16 vinyl groups. Due to the length of the chain, superposing the crystalline RDX cell [cleaved at the crystalline (2 0 0), (0 2 0), and (2 1 0) planes] to the amorphous HTPB/DOA cell introduced considerable void, and therefore resulted in low density−much more so than when using models with shorter chains. A compression/minimization iterative procedure was used to converge to the optimal density. Pair distributions were calculated to verify that the procedure did not lead to abnormal changes in the RDX crystal model. Comparable energies were obtained for models built with each cleavage plane, contrary to previous work with small molecules. Long chains have lower entropy and are less able to change conformations and maximize interactions with the crystal surface. Models with densities higher than the minimum value were shown to have energy stored in two main components; i.e., the internal energy was stored mainly in the bond and torsion contributions, whereas the external energy storage was performed by van der Waals interactions. These preliminary models show the potential for studying the sensitivity of explosives through molecular modeling.


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