Structural Chemistry

, Volume 28, Issue 6, pp 1645–1651 | Cite as

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

Original Research


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.


CL-20/HMX co-crystal PBXs (polymer-bonded explosives) Binding energy Pair correlation function analysis Mechanical properties Molecular dynamics (MD) simulation 



This work was supported by the grant from the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (NSAF) (Grant No. U1230120) and funded by the grant from the National Natural Science Foundation of China (Grant No. 11572160).

Compliance with ethical standards

The authors declare that they have no conflict of interest.


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  1. 1.Molecules and Materials Computation Institute, School of Chemical EngineeringNanjing University of Science and TechnologyNanjingPeople’s Republic of China

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