A molecular dynamics study of evaporation of multicomponent stationary and moving fuel droplets in multicomponent ambient gases under supercritical conditions

A molecular dynamics study of evaporation mode transition of hydrocarbon fuels under supercritical conditions

“…When the ambient gas was nitrogen, in the order of sixcomponent fuel, three-component fuel and single-component fuel, τ 0.9P decreased in turn, and the mode transition of evaporation became easier. When the fuel was n-hexadecane, due to the ambient gas molecules changing from A1 to A2, τ 0.9P slightly decreased, and the transition also became easier, which is consistent with a previous study on multicomponent fuels [24] .…”

“…In other words, the minimum ambient temperature for transition at constant ambient pressure was slightly higher or the minimum ambient pressure for transition at constant ambient temperature was slightly higher in this study. This consistency indicates that although there are huge scale differences between experiments and MD simulations, atomistic simulations can reveal fundamental mechanisms that also exist in macroscopic phenomena and complement macroscopic experiments, which is consistent with the results on multi-component fuels [24] . The possible reasons were as follows.…”

“…Qiao et al [14] demonstrated that MD results could be used to approximate the transition from subcritical to supercritical evaporation occurring in macroscopic experiments. Recently, as reported [24] , atomistic simulations have revealed fundamental mechanisms that also exist in macroscopic phenomena, which complements macroscopic experiments. Secondly, the accuracy and reliability of MD results depend on the interatomic potentials used [21] .…”

“…To overcome this, we have 5 replica runs with different initial configurations for each operating condition and the presented results are based on the averages of multiple runs [24] . Referring to previous MD work [24] , for each presented case, the repeatability of results is good and the statistical deviations are small. For example, for the case of evaporation under 16 MPa and 900 K in A1, τ 0 .…”