A posteriori study using a DNS database describing fluid disintegration and binary-species mixing under supercritical pressure: heptane and nitrogen

A large eddy simulation (LES) a posteriori study is conducted for a temporal mixing layer which initially contains different species in the lower and upper streams and in which the initial pressure is larger than the critical pressure of either species. A vorticity perturbation, initially imposed, promotes roll-up and a double pairing of four initial spanwise vortices to reach a transitional state. The LES equations consist of the differential conservation equations coupled with a real-gas equation of state, and the equations utilize transport properties depending on the thermodynamic variables. Unlike all LES models to date, the differential equations contain, additional to the subgrid-scale (SGS) fluxes, a new SGS term denoted a ‘pressure correction’ (p correction) in the momentum equation. This additional term results from filtering the Navier–Stokes equations and represents the gradient of the difference between the filtered p and p computed from the filtered flow field. A previous a priori analysis, using a direct numerical simulation (DNS) database for the same configuration, found this term to be of leading order in the momentum equation, a fact traced to the existence of regions of high density-gradient magnitude that populated the entire flow; in that study, the appropriateness of several SGS-flux models was assessed, and a model for the p-correction term was proposed. In the present study, the constant-coefficient SGS-flux models of the a priori investigation are tested a posteriori in LES devoid of, or including, the SGS p-correction term. A new p-correction model, different from that of the a priori study, is used, and the results of the two p-correction models are compared. The results reveal that the former is less computationally intensive and more accurate than the latter in reproducing global and structural features of the flow. The constant-coefficient SGS-flux models encompass the Smagorinsky (SMC) model, in conjunction with the Yoshizawa (YO) model for the trace, the gradient (GRC) model and the scale similarity (SSC) models, all exercised with the a priori study constant-coefficient values calibrated at the transitional state. Further, dynamic SGS-flux model LESs are performed with the p correction included in all cases. The dynamic models are the Smagorinsky (SMD) model, in conjunction with the YO model, the gradient (GRD) model and ‘mixed’ models using SMD in combination with GRC or SSC utilized with their theoretical coefficient values. The LES comparison is performed with the filtered-and-coarsened DNS (FC-DNS) which represents an ideal LES solution. The constant-coefficient models including the p correction (SMCP, GRCP and SSCP) are substantially superior to those devoid of it; the SSCP model produces the best agreement with the FC-DNS template. For duplicating the local flow structure, the predictive superiority of the dynamic mixed models is demonstrated over the SMD model; however, even better predictions in capturing vortical features are obtained with the GRD model. The GRD predictions improve when LES is initiated at a time past the initial range in which the p-correction term rivals in magnitude the leading-order term in the momentum equation. Finally, the ability of the LES to predict the FC-DNS irreversible entropy production is assessed. It is shown that the SSCP model is the best at recovering the domain-averaged irreversible entropy production. The sensitivity of the predictions to the initial conditions and grid size is also investigated.