Effects of NPBA on interface interaction and mechanical properties of NEPE propellant: Insight from molecular dynamics simulation

摘要

To search a more efficient method for neutral polymeric bonding agents (NPBA) structure screening and nitrate ester plasticized polyether (NEPE) propellant formulation design, the effects of NPBA on interface interaction and mechanical properties of NEPE propellants were investigated by using molecular dynamics (MD) simulations. The simulation results show that the NPBA can significantly improve the interface bonding energy of NEPE propellant, and the pair correlation function g(r) analysis indicates that strong hydrogen bonds exist between NPBA and cyclotrimethylene trinitramine (RDX). Furthermore, the results demonstrate that the mechanical properties of NEPE propellants can be significantly improved by adding small amounts of NPBA. Moreover, it is found that the performance of NPBA(1) is better than NPBA(2), and these simulation results coincide with the experiment results. Our researches afford a microscopic insight into the mechanism of NPBA, and might be helpful to the NPBA molecular structure and NEPE formulation design.