Molecular Dynamics Simulation of Interfacial Effects in PBT-Based Azide Propellants Under Tensile Deformation.

The mechanical properties of PBT-based azide propellants, composed of a 3,3'-bis(azidomethyl)oxetane/tetrahydrofuran (PBT) copolymer matrix and defective ammonium perchlorate (AP) crystals, are significantly influenced by the matrix-crystal interface. This study employed molecular dynamics (MD) simulations to examine interfacial effects on mechanical performance under uniaxial tensile deformation. Models with varying cross-linking densities (70%, 80%, 90%) and AP defect widths (20 Å, 30 Å, 40 Å) were analyzed to assess the effects of temperature, strain rate, cross-linking degree, and defect size on interfacial adhesion strength and failure mechanisms. Results indicate that at low temperatures, the interface exhibited high stress peaks and brittleness characteristics, transitioning to plastic flow and enhanced ductility at higher temperatures. Cross-linking density significantly affects interfacial strength: a 90% cross-linking degree achieved the highest stress peak and optimal tensile resistance, whereas lower cross-linking resulted in weaker stress transfer and accelerated post-peak stress decay. Higher strain rates increased peak stress and shortened deformation times, while lower strain rates promoted molecular rearrangement, enhancing tensile resistance. Defect size also plays a crucial role, with smaller defects maintaining interfacial dominance, whereas larger defects shift failure toward the bulk matrix, reducing stress transfer efficiency. These findings provide atomic-scale insights into interfacial defects and key material parameters, offering theoretical guidance for optimizing the structural stability of composite propellants.