Study on the interfacial interaction between ammonium perchlorate and hydroxyl-terminated polybutadiene in solid propellants by molecular dynamics simulation

Abstract The interfacial interaction between the main oxidant filler ammonium perchlorate (AP) and hydroxyl-terminated polybutadiene (HTPB) matrix in AP/HTPB propellants were studied via an all-atom molecular dynamics simulation. results of simulation showed effects microscopic cross-linked structure matrix, stretching rate during uniaxial stretching, contact area on mechanical properties, such as stress strain composite solid propellant. Among aforementioned factors, considerably affects properties propellant, maximum propellant proportionally increases with rate. When defects introduced surface AP filler, affected type molecules. Owing to molecules atoms, behaviour molecule changed change its stretching. Molecular simulations used explore characteristics at AP–HTPB interface propellants. further revealed mechanism provided a theoretical basis for design high-performance