Molecular dynamics study on the effect of pressure on the combustion of NEPE propellant

The impact of pressure on the combustion micro-processes of NEPE propellant was studied through employing molecular dynamics simulation. A rational core-shell nanoparticle model (Al/Al2O3/NEPE) was established and simulated, we found the system temperature increased with rising pressure. Furthermore, the heightened pressure results in an advanced generation and increased yield of final products such as N2 and H2O, alongside an accelerated production and disappearance of intermediate molecules. For instance, with the pressure rising from 3 to 16 MPa, the yield of the final products increases from 30 to 75. Through in-depth analysis, the rapid increase in reaction rate can be attributed to the promotion of key exothermic reactions by elevated pressure. Specifically, the reactions (NO + NH2 = N2 + H2O and OH + HNO = H2O + NO) release a total heat of approximately 850 KJ/mol at 3000 K, leading to an increase in system temperature. This study holds significant promise in informing the regulation of combustion performance of NEPE propellant.