Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB

• Published in: Structural chemistry 2017-12, Vol.28 (6), p.1645-1651
• Main Authors: Wang, Xiao Jiao, Xiao, Ji Jun
• Format: Article
• Language: English
• Subjects: Binding energy; Chemical bonds; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Crystal structure; Explosive bonding; HMX; Hydrogen bonds; Mathematical analysis; Mechanical properties; Molecular dynamics; Original Research; PBX (explosives); Physical Chemistry; Simulation; Stiffness; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-017-0930-2

Molecular dynamics simulations were carried out to explore a ε-CL-20/HMX (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazaisowurtzitane/1,3,5,7-tetranitro-1,3,5,7- tetrazacyclooctane) co-crystal-based polymer-bonded explosive (PBX) with HTPB (hydroxyl-terminated polybutadiene). The binding energies, pair correlation functions, and mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that the order of the binding energies per unit surface between the crystalline surface and HTPB is (0 1 0) > (1 0 0) > (0 0 1). The pair correlation function revealed that the H···O and H···N H-bonds exist on the interfaces between the crystalline surfaces and HTPB, and the number of H∙∙∙O hydrogen bonds (H-bonds) atom pairs is ten times more than that of H∙∙∙N H-bonds. Additionally, the calculated mechanical data indicated that the stiffness of the co-crystal/HTPB PBX is weaker and its ductility is better than those of the co-crystal.