Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F₂₃₁₁. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F₂₃₁₁, pair correlation function, the maximum bond length of the N–NO₂ trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing F₂₃₁₁ content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between F₂₃₁₁ molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the N–NO₂ trigger bond decreased very significantly when the F₂₃₁₁ content increased from 0 to 9.2%. This indicated increasing F₂₃₁₁ content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the N–NO₂ trigger bond remained essentially unchanged when the F₂₃₁₁ content was further increased. Additionally, the calculated mechanical data indicated that with the increase in F₂₃₁₁ content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved.