Molecular dynamics simulations of flame propagation along a monopropellant PETN coupled with multi-walled carbon nanotubes

摘要

Reactive molecular dynamics simulations were conducted to study the flame speed enhancement phenomenon of a solid mono-propellant, Pentaerythritol Tetranitrate (PETN), when coupled to highly conductive multi-walled carbon nanotubes (MWCNTs). The simulations were based on the first-principles derived reactive force field, ReaxFF, which includes both the physical changes such as thermal transport and the chemical changes such as bond breaking and forming. An annular deposition of a PETN layer around the MWCNTs was considered. The thickness of the PETN layer and the diameter of the MWCNT were varied to understand the effect of the MWCNT loading ratio on the flame propagation. Flame speed enhancements up to 3 times the bulk value were observed. An optimal MWCNT loading ratio was determined. The enhancement was attributed to the layering of the PETN molecules around the MWCNT, which increased the heat transport among the PETN molecules near the MWCNT surface, thus causing the flame to travel faster. Furthermore, a stronger ignition source was required for the MWCNT-PETN complex because of the higher thermal transport among the PETN molecules along the MWCNT, which makes the ignition energy dissipate more quickly. Lastly, the MWCNT remained unburned during the PETN combustion process.