 Award ID(s):
 2112550
 NSFPAR ID:
 10431075
 Date Published:
 Journal Name:
 The Journal of Chemical Physics
 Volume:
 157
 Issue:
 12
 ISSN:
 00219606
 Page Range / eLocation ID:
 124502
 Format(s):
 Medium: X
 Sponsoring Org:
 National Science Foundation
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The phase transition from subcritical to supercritical conditions, referred to as transcritical behavior, significantly impacts the evaporation and fuel–air mixing in highpressure liquidfuel propulsion systems. Transcritical behavior is characterized as a transition from classical twophase evaporation to a singlephase gaslike diffusion regime as surface tension and latent heat of vaporization reduce. However, the interfacial behavior represented by the surface tension coefficient and evaporation rate during this transition which are crucial inputs for Computational Fluid Dynamics (CFD) simulations of practical transcritical fuel spray is still missing. This study aims at developing new evaporation rate and surface tension models for transcritical ndodecane droplets using molecular dynamics (MD) simulations irrespective of the droplet size. As MD simulations are primarily limited to the nanoscale, the new models can bridge the gap between MD and continuum simulations and enable the direct application of these findings to microscopic droplets. A new characteristic timescale, i.e., “undroplet time,” is defined which marks the transition from classical twophase evaporation to singlephase gaslike diffusion behavior. The undroplet time indicates the onset of droplet core disintegration and penetration of nitrogen molecules into the droplet, which occurs after the vanishment of the surface tension. By normalizing the time with respect to the undroplet time, the rate of surface tension decay, evaporation rate, and the rate of droplet mass depletion become independent of the droplet size. Calculation of pairwise correlation coefficients for the entire MD results shows that both surface tension coefficient and evaporation rate are strongly correlated with the background temperature, while pressure and droplet size play a less significant role past the critical point. Therefore, new models for surface tension coefficient and evaporation rate spanning from sub to supercritical conditions are developed as a function of background pressure and temperature, which can be used in continuum simulations. The identified phase change behavior based on the undroplet time shows a good agreement with the phase change regime maps obtained using microscale experiments and nanoscale MD predictions.more » « less

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