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HYUNKYUNG LIM , YAN YU , JAMES GLIMM , AND DAVID H. SHARP Abstract. We propose mathematical, physical and numerical principles which are important for the modeling of turbulent mixing, especially the classical and well studied Rayleigh-Taylor and Richtmyer-Meshkov instabilities which involve acceleration driven mixing of a uid discontinuity layer, by (respectively) a continuous acceleration or an impulsive delta function force. The fundamental mathematical issue is the nonuniqueness and thus indeterminancy of solutions of the 3D compressible Euler equation. Verication (demonstration that the numerical solution of the equations is mathematically correct) is meaningless for such a model of turbulent mixing. Uniqueness requires physical uid transport, i.e. the compressible (multiuid) Navier-Stokes equation. The same fundamental issue, formulated in terms of physics, is that the properties of the mixing depend on dimensionless ratios of the transport coecients, namely the Schmidt number (viscosity/mass diusion) and Prandtl number (viscosity/thermal conductivity). Validation (meaning that the simulation equations correctly model the problem to be solved) is impossible without specication of uid transport. It is in eect an eort to validate an answer for 0/0. The fundamental issue, formulated in numerical terms is that the physical transport terms are so small that they cannot be resolved at feasible grid levels. Large eddy simulations (LES) are needed. For these, subgrid scale (SGS) terms must be added to the equations, to correctly reect the inuence of the unresolved transport on the grid scales that are resolved. In the absence of such an approach, numerical artifacts intrude, leading to apparently converged solutions, with answers that depend on the computer code. Plainly, this issue, in its three guises, poses a challenge for verication and validation (V&V), and since V&V is a major scientic enterprise, it is of great importance.

Keywords: Schmidt number, Prandtl number, Mass Diusion, Turbulence, Multiphase Flow

Turbulent mixing is central to a number of problems, including turbulent combustion and inertial connement fusion. Classic acceleration driven instabilities (Rayleigh-Taylor for continuous acceleration and Richtmyer-Meshkov for impulsive acceleration) have been a numerical challenge for 50 years. A satisfactory solution should 1. use a compressible code, 2. satisfy V&V standards, 3. achieve mesh converged joint probability distributions for temperature and mixture concentrations as is required for turbulent combustion, 4. not require full resolution (DNS) of all turbulent length scales, 5. apply over a range of physical parameters, including high Schmidt numbers, 6. provide sucient intellectual understanding that others can follow and improve. The progress summarized here is based on recent series of articles that achieve these six goals. The compressible code is the LANL-Stony Brook code FronTier, whose main two innovative features are Front tracking to eliminate numerical mass diusion across uid interfaces and Dynamic subgrid scale (SGS) models to represent turbulent uctuations at levels below the grid resolution.

of Applied Mathematics and Statistics, Stony Brook University, Stony Brook NY 11794-3600 of Applied Mathematics and Statistics, Stony Brook University, Stony Brook NY 11794-3600 Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook NY 11794-3600 The work of the rst three authors was supported in part by the U.S. Department of Energy, including grants DE-FC02-06ER25770, DE-FG07-07ID14889, DE-FC52-08NA28614, DE-AC07-05ID14517, DE-AC02-98CH1886 and DE-FG52-06NA26208, and the Army Research Oce grant W911NF0910306 Los Alamos National Laboratory, Los Alamos, NM 87545. The simulations reported here were performed in part on the Galaxy linux cluster in the Department of Applied Mathematics and Statistics, Stony Brook University, and in part on New York Blue, the BG/L computer operated jointly by Stony Brook University and BNL. Los Alamos National Laboratory Preprint LA-UR 09-08281.

Department Department

H. LIM, Y. YU ET AL.

The SGS models are free of adjustable parameters, and the entire simulation is thus free of adjustable parameters. Such SGS models are standard, but our use of them in ows with ow gradients that are strong at a mesh level appears to be original. Combustion, if based on these simulations, is also free of models and the adjustable parameters typically employed in model closure. In a sample simulation, we observe mesh convergence for the joint probability distributions and for a chemical reaction rate, which is parameter free, and (other than the SGS models) model free. The main results are contained in a series of recent papers [8, 7, 9, 4, 5]. The summary here will emphasize point 6: the intellectual and conceptual innovations needed (including, but going beyond an advanced computer code) to obtain these results. Commonly, Rayleigh-Taylor mixing simulations show a factor of two or more discrepancy between simulation and experiment. This discrepancy is conventionally attributed to long wave length noise in the experimental initial conditions, not measured; hence the simulations and (most) experiments, if this view is accepted, should not be compared. The Mueschke-Andrews experiments [13] (hot-cold water owing over a splitter plate) are an exception: measured initial data shows very substantial long wave length initial perturbations. We duplicated the Mueschke-Schilling [14] fully resolved direct numerical simulation (DNS) results, with agreement between experiment, prior incompressible DNS simulation and our compressible LES simulation. We extended this agreement to the high Schmidt number case (salt-fresh water over a splitter plate), using a fully compressible code with SGS models, and a large eddy simulation (LES), i.e. not requiring full DNS resolution. The high Schmidt number case is inaccessible to the DNS methods of [14]. See [4]. However, not all experiments have such a high level of noise. Our analysis [4] of the Smeeton-Youngs [18] rocket rig (fresh-salt water) experiments suggests that they were relatively free of long wave length noise. We simulated these, in agreement with experiment, and for the rst time, with a simulation going through all experimental data points. See Fig.1. Our results show a clear dependence of the mixing rates on the Schmidt number. A common simulation strategy is known as Implicit Large Eddy Simulation (ILES), whereby the numerical algorithm supplies what it will for the subgrid eects, while the physical transport parameters are either 0 or so small that they are under resolved for any feasible level of grid resolution, and negligible relative to numerical transport (numerical mass diusion, heat conduction and viscosity). The Schmidt number is the ratio of viscosity to mass diusivity. If both are set to zero, it is the indeterminant expression 0/0. If both are under resolved and thus set numerically set by numerical algorithms and code artifacts, then it is a code dependent numerical Schmidt number which is determining the answer. The result (and this was observed in practice) is two well documented codes converging numerically to two distinct answers. Such non-uniqueness of solutions and the related phenomena of the dependence of mixing on the values of transport parameters in the absence of subgrid models is presented in [12, 6, 10]. Clearly this is a major challenge for V&V. The SGS models and a valid LES simulation cure this ambiguity, and allow mesh convergence, even for such sensitive and important observables as the joint probability distributions for temperature and species concentration, or for a chemical reaction rate. The mathematical literature contains non-uniqueness theorems for the compressible Euler equations, i.e. uid equations with uid transport set to zero. See the 1993 paper of Scheer [16], and renements [17, 3]. Related numerical evidence for nonuniqueness is given in [11, 1]. Thus V&V for ILES simulations has hit a mathematical no-go theorem. Obviously, a change in strategy is needed, and is what we have provided. In comparing the Smeeton-Youngs to the Mueschke-Andrews fresh-salt water Rayleigh-Taylor mixing experiments, we found six signicant changes in the experimental conditions, and all of them had a signicant eect on the mixing rate () [4]. Beyond the uid transport parameters and long wave noise (in the Mueschke-Andrews experiment only), we found signicant inuence from: the change in Grashov number, initial mass diusion layer width, and experimentally induced vs. ideal short wave length perturbations. The Grashov number is a dimensionless number characterizing the ratio of accel-

4 3.5

3 2.5 2

X X X X X X X

Experiment #112 = 0.052 3.75X0.625X15 t_0 = 2.3 = 0.055 3.75X0.625X15 (2X refined mesh) t_0 = 3.5 = 0.055 7.5X1.25X15 t_0 = 5.0 = 0.056 15X2.5X15 t_0 = 4.2 = 0.055

1.5 1 0.5 0

30

40

50

60

70

Fig. 1. Plot of the light uid (bubble) penetration distance vs. an acceleration length scale, Agt2 , where the Atwood number A = (2 1 )/(2 + 1 ) is a dimensionless buoyancy correction to the acceleration force g. The crosses are the experimental data points (experiment # 112 [18]), and the other curves show several simulations at dierent levels of grid and statistical resolution. Here statistical resolution refers to the number of initial unstable modes in the simulation. The entry t0 in the gure legend is a time oset, as the initial times of the experiment and the simulation were not designed to coincide.

erating to viscous forces. For an ILES simulation, with viscosity zero or undened, the Grashov number is meaningless and cannot be set to agree with specic experiments, nor can it be modied to reect dierences between experiments. Even the short wave length perturbations were important. A small amplitude linearized theory leads to a set of equations called dispersion relations. Solutoin of the dispersion relation equations gives the instability growth rate as a function of the wave number or wave length. The dispersion relation growth rates depend on the range of physics included in the equations being linearized, and commonly incomplete physics is used (to give equations easier to solve), but unfortunately, this approximation gives an incorrect answer. The wave length which is most rapidly growing (the maximally instable wave length) can be used to set a range of length scales for the initial perturbations. When this is done for the SmeetonYoungs experiments, and the solution evolves numerically to the second or later observation plates, where the wave lengths can be measured directly, the result is good agreement. Thus we assume that the Smeeton-Youngs experiment is initialized in accordance with results of dispersion theory. However, the Mueschke-Andrews experiment, where the initial condition amplitudes (as a function of wave length) were measured, appears not to be initialized in accordance with dispersion theory. In other words, this experiment appears to be initialized at least in part by boundary layer eects related to the ow over the splitter plate. In this regard, the long wave length noise is large, equal to about 75% in amplitude of the dominant short wave length perturbation. But as observed above, even the short wave length signal is not driven purely by dispersion relations based on growth rates for Rayleigh-Taylor instabilities, and is evidently also forced, i.e. also driven by or partially inuenced by boundary layer eects. Thus a central conclusion of our study is that there is nothing universal about Rayleigh-Taylor

H. LIM, Y. YU ET AL.

mixing. This view is a break with prevailing ideology and should force a re-examination of the basic mathematical, physical and numerical principles used for the solution of this problem. Many details of the experiment are important. When modeled correctly, nearly perfect agreement between simulation and experiment can be obtained. Combined with mesh convergence, this is V&V. We also have advice on how to recover in an ILES world. If front tracking to control or limit numerical mass diusion is not part of the game plan, then it is necessary to increase the numerical viscosity so that the ratio of numerical viscosity to numerical mass diusion agrees with the physical ratio, i.e. the numerical Schmidt number must equal the physical Schmidt number for a successful ILES simulation. This advice, while no doubt eective, will be painful to follow in practice. For high Schmidt number simulations, the poor control over numerical mass diusion will lead to a need for substantial mesh renement. For example, the fresh-salt water Schmidt number (about 700), will require additional mesh 4 renement by a factor of about 700 26 for an increase of computational cost of ( 700 = 7002 = 490, 000. Even for Sc = 1, common numerical methods have an excess of numerical mass diusion over numerical viscosity, so that excess numerical viscosity (and additional mesh resolution) will be needed. Even if the computational expense of this additional mesh renement can be absorbed in the coming world of petaop and beyond computing, there is a further practical problem with this advice. Simple scanning of the Handbook of Physics and Chemistry reveals many dierent values for Schmidt numbers. If these are used within a simulation, accurate calibration of the numerical transport (numerical viscosity and numerical mass diusion) will be required. Very little has been reported on the eective Schmidt number of actual codes in use today, or for the algorithms on which they are based. It would seem that this will be a substantial enterprise. Even the calibration of an ILES code numerical viscosity to yield a quantied numerical Reynolds number (beyond asserting that it is large) appears not to have been achieved. Assuming that budgets will not allow the exercise of calibration of numerical algorithms to determine numerical Schmidt numbers from a calibration of numerical viscosity and mass species diusion, the next best step is to allow the numerical Schmidt number to become an adjustable parameter, to be calibrated directly. Probably this will succeed. Experimentng with the required level of numerical viscosity will no doubt allow a simulation code to correctly predict Rayleigh-Taylor growth rates, especially if the other physics issues mentioned above are addressed, and if the mesh is rened suciently to compensate for added numerical viscosity. If the calibration of the numerical Schmidt number is problem independent, the calibration has to be done once only, and after that, the simulations remain predictive and free of adjusted (if not adjustable) parameters. It was to avoid calibration complications and the necessary loss of resolution implied that we introduced our new algorithm. The proper physical and mathematical basis for its successful use, which apply in any case, has an independent value. Our recommended solution to the ILES indeterminancy problem is to merge such a code with FronTier. The full physics capabilities of major production codes in many ILES codes and the sophisticated front and steep gradient resolving capabilities of FronTier are each extensive. It would be challenging to replicate either in the other, and more cost eective and ecient to combine the separate capabilities into a single code. It remains to discuss the mesh convergence of the joint probability density functions (PDFs) for temperature and species concentration [8]. Because this study called for extensive mess renement and because we also wished to explore a range of physical parameters (high and low Schmidt and Prandtl) numbers, we conducted this study in 2D. The problem considered was a circular Richmyer-Meshkov problem, with reshock. The ingoing circular shock wave passes through a perturbed circular interface, reects at the origin, and recrosses the interface. Hence the term reshock. After reshock, the ow becomes extremely chaotic, and in the absence of regularization, the interface has a density (within the mixing zone as dened by the inner and outer envelope of the mixing region) that is proportional to the mesh. In other words there is a constant density of mesh length per grid cell area. In the absence of

regularization, there is no sign of convergence, except for statistical quantities. This raises the question of what convergence should mean for a chaotic simulation. Plainly, some length scale must be introduced, and it should be based on physics, not numerics. The viscous length scale is too far from the grids used in practice to be useful. So we think of a measurement length scale and expect convergence only after averaging any observable over that length. For the present problem with its statistical circular symmetry, we average over angles. Additionally we average over the radius, within the mixing zone. There is some r dependence to the statistics, so it would be desirable to restrict the range of r averaging, but this was not done. Time averaging is possible but was not explored. Ensemble averaging can also be employed, and was investigated. Once an averaging process is dened, the simulation generates a full PDF, as well as means, variances, and higher moments that describe approximately the PDF. We observe mesh convergence of the full PDF in the above sense. The PDF is dened by a spatial region over which data is collected. The choice of the spatial or space-time region is problem dependent. Mesh convergence of the PDF thus dened also depends on a norm for dierences of the PDFs. We consider the dierence of the probability distribution functions (the indenite integrals of the PDFs), and for these we consider L1 and L norms. The emphasis on the joint PDF of concentration and temperature as micro scale observables is motivated by problems in turbulent combustion [15], where these variables aect the local ame speed and the overall ow. We have three main results concerning the joint temperature and species PDFs, and derived from these, the PDF for a chemical reaction rate. First, the PDFs are strongly bimodal, indicating that the mixing process is stirring, not diusion dominated. Second, the PDFs depend strongly on the Schmidt and Prandtl numbers, and for LES, they depend on the SGS models to dene turbulent Schmidt and Prandtl numbers. In the absence of SGS models (as with ILES), the PDFs depend on numerical aspects of the code design. Thirdly, the joint PDFs are convergent under mesh renement. We also develop a theoretical model for the concentration and temperature PDFs. The model derives the PDFs based on the 1D diusion equation and a knowledge of the mixing geometry, namely the geometry of the 50% concentration isosurface, described statistically. The geometry is characterized in terms of the minimum exit distance from some arbitrary point to the interface location nearest to it. The statistics of these exit distances was studied previously [2], and satised an exponential distribution, as is also the case for the present simulations. Thus a single number, the length scale C for decay of correlation in the geometry-phase information, characterizes the geometry statistically. The laminar and turbulent diusion coecients coming from the physics of the problem and from the SGS model coecients (determined dynamically from the simulation) complete the parameterization of the model. With this model, we predict the PDFs with agreement about as good as the observed mesh errors. The model has as its only input the location of the interface (50% concentration isosurface) at time t, the extremes of temperature and concentration within the mixing zone immediately after reshock and the time elapsed t t0 since reshock. It assumes no diusion before reshock (and so it underpredicts diusion). For each mesh block, we determine the minimum exit distance for the phase or component value at the mesh block center, as in the denition of C . This distance and the time tt0 is inserted into the solution of the one dimensional diusion equation using combined laminar and turbulent transport coecients. The result is a model for the joint temperature concentration PDF. We compare this model PDF to the actual computed one. We use the L1 norm of the dierence of their distribution functions. Since the model errors, such as the model assumption of no mixing prior to time t0 are not mesh related, we do not study mesh dependence of the model errors, and we present the table of model errors for the nest grid only, see Table 1. Since the model depends only on the geometry of the time t interface and the values of the combined laminar and turbulent transport coecients, we conclude that these two factors are the main determinants of the joint PDF. The model also serves as a kind of validation of the simulation, in that it uses a very reduced output from the simulation, namely the interface geometry and the turbulent transport coecients, and it reproduces major conclusions of the simulation, namely

H. LIM, Y. YU ET AL.

Table 1 Mesh errors for the joint temperature-concentration PDFs to illustrate possibilities of mesh convergence. Mesh comparison is coarse (c) to ne (f ) and medium (m) to ne with PDFs compared using the Kolmogorov-Smirnov metric. Model comparison is for the me grid and uses an L1 norm for the dierence of distribution functions. Transport parameters typical of a liquid, gas and plasma are reported.

the bimodal character of the pdf, especially for high Sc. The mesh errors quoted are measured in the Kolmogorov-Smirnov metric, i.e., the L norm of the dierence of the associated probability distribution functions. The model errors (determined for the ne grid only) are presented using an L1 norm for the dierence of the probability distribution functions. We compute with three distinct meshes (400 800, 800 1600 and 1600 3200) for the cases l, g, and p. Thus there are two levels of error for each case and one model to simulation comparison. The three cases refer to uid parameters typical of a liquid (l), gas (g), and plasma (p). From Table 1, we see that the mesh convergence error is about equal to the model error. Not shown is the ensemble uctuation from randomness in the input perturbation. This is actually about an order of magnitude larger than either the mesh error or the model error for the PDFs. We conclude that the mesh convergence of the PDFs is probably satisfactory, as is the level of agreement between the simulation and the model. Our success with points 1-6 introduced above open new directions for turbulent mixing. The progress has depended as much on a reconceptualization of the problem as on improvements in the numerical methods.

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