Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Binders mixed with explosives to form polymer-bonded (PBXs) can reduce the sensitivity of base explosive by improving interfacial interactions. The interface formed between binder and matrix also affects thermal conductivity. Low conductivity may result in localized heat concentration inside PBXs, causing detonation explosive. To investigate binder–explosive interactions conductivity, PBXs polyurethane as 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal were investigated through molecular dynamics (MD) simulations reverse non-equilibrium (rNEMD) simulation. analysis pair correlation function revealed that there are hydrogen bonding Estane5703 CL-20/TNT. length trigger bonds was adopted a theoretical criterion sensitivity, effect polymer binders on sensibility correlated analyzing internal for first time. results indicated decrease CL-20/TNT mainly comes from contact Estane5703. Therefore, CL-20/TNT-based be further reduced increasing area composed (0 0 1), 1 0) (1 crystal planes, respectively, calculated rNEMD simulations, showed only addition plane improve PBX100.