Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

In order to study the interaction between a polymer and plasticizers in a solid propellant and their underlying mechanisms, molecular dynamics (MD) simulations with compass force fields were performed to investigate the Hydroxy Terminated PolyEther (HTPE) polymer and some energetic plasticizers including nitroglycerin (NG)/butanetriol trinitrate (BTTN) mixture, bis(2,2-dinitropropyl) acetal (BDNPA)/bis(2,2-dinitropropyl) formal (BDNPF) mixture and N-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA). Also, the mechanical properties for the HTPE polymer containing energetic plasticizers were theoretically and experimentally studied. It was shown that the HTPE polymer is miscible with all involved energetic plasticizers which can improve the mechanical property of the HTPE polymer. The order of binding energies between HTPE and the energetic plasticizers are found to be HTPE/Bu-NENA > HTPE/BDNPA/BDNPF > HTPE/NG/BTTN.