A molecular dynamics study on the supercritical evaporation of liquid ammonia under forced convection conditions

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Although the behavior of the supercritical transition during the evaporation of liquid fuels in engine combustion chambers has been studied by many researchers, the effects of convection on the phase transition of liquid fuel in supercritical environments have been little studied. Previous studies mainly focused on hydrocarbon fuels for supercritical evaporation, with fewer on the zero-carbon liquid ammonia fuel. Aiming at the above deficiencies, this study used molecular dynamics simulations (MD) to explore the phase transition of liquid ammonia in a nitrogen supercritical environment under forced convection conditions. The Peng-Robinson equation of state (PR-EoS) was used to calculate the vapor–liquid equilibrium of the ammonia–nitrogen system to determine the supercritical transition time of liquid ammonia under forced convection conditions. The effects of forced convection on the heat and mass transfer process and the evolution of the liquid-phase region and the vapor–liquid interface region were analyzed. It was found that forced convection can promote the mass and heat transfer process and accelerate the phase transition of liquid ammonia to some extent. Forced convection may have a greater effect on the single-phase diffusive mixing process compared to the two-phase evaporation process. The increase in the interfacial thickness under forced convection conditions is mainly attributed to the temperature increase promoted by convection. The interfacial temperature dominates the development of its thickness and the thickness is approximately linear with temperature during the diffusive mixing stage. The shear effect induced by convection has an inhibitory effect on the diffusion of ammonia molecules within the interface region along the vertical convection direction. The cases in this study indicate that forced convection may promote the supercritical transition of liquid ammonia. In addition, a dimensionless number κ was proposed to explore the possibility of scaling up the MD results to the engineering scale.