Comparative molecular dynamics study of liquid hydrogen annular jets in subcritical and supercritical environments

In this paper, the injection characteristics of a liquid hydrogen propellant jet under subcritical and supercritical operating conditions are comparatively studied at the molecular scale using molecular dynamics methods in the context of spacecraft propulsion systems. To control the temperature and pressure within the environment and nozzle respectively, two sub-computational domains are set up for separate modeling. The subcomputational domain merging process eliminates the broken molecular bonds by using the computational domain reduction in the x-direction. The jet velocity, density and other physical property distributions at different temperatures and pressures were comparatively studied. It is found that the rate of change of the radial density of the jet under supercritical conditions is small. Based on this, the surface area and volume of the liquid phase region of the jet were extracted and calculated. Compared to result of subcritical case, the volume of the liquid hydrogen jet in the supercritical environment is reduced by 1.9%, while the surface area is increase by 6.7%. To explain the variation in the surface area due to molecular diffusion, the molecular stress results revealed that the stress in the hydrogen jet in supercritical environment is only 88.9% of that in subcritical environment. (c) 2023 Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC.