Analysis of Interfacial Adhesion Properties Between PBT Azide Propellant Matrix and Defective AP Fillers Using Molecular Dynamics Simulations

Filler defects and matrix crosslinking degree are the main factors affecting the interfacial adhesion properties of propellants. Improving adhesion can significantly enhance debonding resistance. In this study, all-atom molecular dynamics (MD) simulations are employed to investigate the interfacial adsorption behavior and mechanisms between ammonium perchlorate (AP) fillers and a poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT) matrix. This study focuses on matrix crosslinking degree (70-90%), AP defects (width 20-40 Å), and temperature effects (200-1000 K) to analyze microscopic interfacial adsorption behavior, binding energy, and radial distribution function (RDF). The simulation results indicate that higher crosslinking of the PBT matrix enhances interfacial adsorption strength, but incomplete crosslinking reduces this strength. Defects on the AP surface affect interfacial adsorption by altering the contact area, and defects of 30 Å width can enhance adsorption. The analysis of temperature effects on binding energy and interface RDF reveals that binding energy and interface RDF fluctuate as the temperature increases. This study provides a microscopic perspective on the PBT matrix-AP interfacial adsorption mechanism and provides insights into the design of PBT azide propellant fuels.