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1 Department

2 Department 3 Computational

Science Center, Brookhaven National Laboratory, Upton, NY 11793-6000. (Dated: November 29, 2007)

The purpose of this paper is to analyze the validation achieved in recent simulations of Rayleigh-Taylor unstable mixing. The simulations are already in agreement with experiment; mesh renement or insertion of a calibrated subgrid model for mass diusion will serve to rene this validation and possibly shed light on the role of unobserved long wave length perturbations in the initial data. In this paper we present evidence to suggest that a subgrid model will have a barely noticeable eect on the simulation. The analysis is of independent interest, as it connects a validated simulation to common studies of mixing properties. The average molecular mixing parameter for the ideal and immiscible simulations is zero at a grid block level, as is required by the exact microphysics of these simulations. Averaging of data over volumes of (4x)3 to (8x)3 yields a conventional value 0.8, suggesting that uid entrainment in front tracked simulations produces a result similar to numerical mass diusion in untracked simulations. The miscible simulations yield a nonzero 0.8 in agreement with experimental values. We nd spectra in possible approximate agreement with the Kolmogorov theory. A characteristic upturn especially in the density uctuation spectrum at high wave numbers suggests the need for a subgrid mass diusion model, while the small size of the upturn and the analysis of suggest that the magnitude of the model will not be large.

2

We study directly the appropriate settings for a subgrid diusion coecient, to be inserted into simulations modeling miscible experiments. This is our most denitive assessment of the role for a subgrid model. We nd that a Smagorinsky type subgrid mass diusion model would have a diusion coecient at most about 0.15% of the value of the physical mass diusion for the (mass diusive) experiment studied.

PACS numbers: 47.27.wj, 47.27.tb, 47.27.-i

Keywords: Rayleigh-Taylor instability, turbulent mixing, Kolmogorov scaling law, subgrid models

I.

INTRODUCTION

Rayleigh-Taylor (RT) instability occurs when a dense, heavy uid is accelerated by a light uid, yielding initially well dened bubbles and spikes of light and heavy uid, each penetrating into the other, followed by the development of a complex mixing layer. This instability and the ensuing mixing process has attracted the attention of scientists over many decades. It arises both in basic science (supernova explosions) and in technology (laser fusion). Simulation based studies of the authors and coworkers have emphasized improved numerics (front tracking13 to limit numerical mass diusion artifacts) and improved physical modeling, with the inclusion of secondary physical phenomena such as physical mass diusion or surface tension. In spite of numerous simulation studies of others4 and in spite of our own simulations validated against experimental mixing rate values, the scientic issues associated with Rayleigh-Taylor instability are not settled. On the basis of our own validated simulations, we can identify as remaining open issues (i) the role of subgrid models to account for the eects on the large scale of unresolved small scale phenomena, and (ii) the role of small (unobserved) long wave length perturbations in the experimental initial conditions. In this sense the validation (agreement of simulation data and experimental data for overall mixing rate) is partial. Since our simulations

3 already agree with experiment, and since these two modications will move the overall mixing rate () in opposite directions, we assume that the corrections from these two sources should cancel. If this assumption is correct, we estimate possible values for the role for unobserved long wave length initial perturbations as small on the basis of the estimates given that the subgrid mass diusion eects are small.

II.

3D DNS DATA

Here we summarize the direct numerical simulations (DNS) of 3D RT multimode mixing to be analyzed. Three simulations are considered, which are (1) ideal, (2) immiscible with surface tension and (3) miscible with mass diusion. The ideal simulation5 has no surface tension, no mass diusion, no physical viscosity, and no thermal conductivity. It is not and should not be compared to experiment. The surface tension simulation5 has a dimensionless surface tension equal to the experimental value6,7 . The third simulation with physical mass diusion8,9 models the Banerjee-Andrews air-helium Rayleigh-Taylor experiments10 . In this simulation, the mass diusivity is dimensionalized using an initial wave length scale set from observation of the ow, and with this setting, the dimensionless simulation mass diusivity is identical to the dimensionless experimental value. Due to its small value, a subgrid model8 rather than direct numerical dierencing is used to account for the physical mass diusivity. An issue here is the possible enhancement of this model, parameterized to account for diusion eects resulting from unresolved scales. The surface tension and mass diusion simulations are validated by agreement with laboratory experiment for a dimensionless constant , characterizing the rate of growth of the mixing zone. We dene the dimensionless RT mixing rate coecient in terms of the formula h = Agt2 (1)

for the bubble penetration height h, where A = (2 1 )/(2 + 1 ) is the Atwood number and g is the magnitude of the net accelerating force in x3 direction. Theoretical

4 and experimental values for 6,7,11,12 in the range 0.05 0.077 have been reported for incompressible ow. The light uid is initially above the heavy uid; the density ratio is 3 : 1. The simulations are conducted in the frame of an experimental container subject to a strong steady downwards acceleration, eectively reversing the direction of gravity, which thus points upward. Bubbles of light uid and spikes of heavy uid each penetrate into the other uid to establish a chaotic mixing layer. For the ideal case, with no experimental counterpart, numerical simulation13 gives the value = 0.09. The second simulation5 of immiscible Rayleigh-Taylor experiments6,7 has surface tension dimensionalized using an initial wave length coming from a theoretical calculation using dispersion relations to nd the maximally unstable wave length14 . The dimensionless surface tension is dened as = /(2 g) . (2)

Our simulations yield a value for which lies within the range of experimental values of , = 0.062 0.068 for RT mixing of two immiscible uids with surface tension. The third simulation8 modeling the Banerjee-Andrews air-helium Rayleigh-Taylor experiments10 has physical mass diusivity dimensionalized using an initial wave length scale set from observation of the ow. In this simulation8 the dimensionless mass diffusivity is introduced as = /( Ag) . (3)

This simulation yields = 0.069 in agreement with experiment. The computational domain of the simulations is 228 in the x1 , x2 and x3 directions with a grid resolution 128 128 512. The interface is initially perturbed by a random combination of Fourier modes. For the mass diusion and surface tension simulations, the mode numbers ranged from 8 to 16, generating an initial array of approximately 12 12 bubbles. For the ideal simulation, the mode numbers ranged from 4 to 8. The

n1 ,n2

(4)

where x3,0 is the unperturbed interface position, which is set at the middle of x3 -direction of the domain, x3,0 = 4. The coecients an1 ,n2 and bn1 ,n2 are chosen as Gaussian random variables, with mean 0 and standard deviation 0.001. Periodic boundaries are imposed on the x1 , x2 sides of the domain and Neumann boundaries are imposed on the top and the bottom of the domain. The initial ow eld is unperturbed, with a zero velocity, constant temperature elds and pressure and density in each of the uids specied by hydrostatic isothermal equilibrium. To describe the compressibility of our simulations we use the dimensionless constant M 2 = g/c2 , h (5)

where is the average initial wave length and ch is the sound speed in the heavy uid. In the three cases of simulations analyzed here, M 2 = 0.008. This (small) value gives a good approximation to nearly incompressible laboratory experiments, in the sense that the density variation throughout the heavy and light uids due to gravitational stratication is small in both the experiment and the simulation. The central dierence between tracked and untracked simulations is the excellent control over numerical mass diusion in the former. To compare these two classes of simulations, we recall previous results13 , in which a time dependent Atwood number A(t) measures the density contrast within the bubble portion of the mixing zone. It is dened as an average over the upper half of the bubble region of a layer and time dependent Atwood number A(x3 , t). The latter is dened in terms of the minimum and maximum densities in a horizontal layer x3 , at time t. Using this measure of the density contrast, we dened a renormalized growth rate ren = h/[2 untracked simulations.

t 0 s 0

denition of accounts for the numerical mass diusion dierences between tracked and

6 Beyond this demonstrated strong sensitivity of the mixing rate to numerical mass diusion, physical mass diusion and surface tension, Youngs15 has shown that initial long wave length perturbations in the initial data will modify simulation values observed for , and Dalziel et al.16 (in a related context) showed that experimental initial conditions provided a simulation with a better match to experiment than did ideal initial conditions, both showing sensitivity of to initial conditions. The error edi associated with numerical mass diusion in an untracked simulation can be estimated as edi Interfacial Area x , (6)

with the proportionality constant possibly increasing with time. Examining 2D circular Richtmyer-Meshkov data, with area replaced by length, we refer to a data set previously studied17 , and report Interfacial length (x)(1+ ) , (7)

where 0, beginning shortly after reshock, for the extensive range of meshes reported in Fig. 1. This study of interface length comes from a pure Euler equation, with no surface tension and no mass diusion. Combining these two estimates, we raise the possibility that the error in numerical mass diusion does not converge to zero under mesh renement for untracked simulations and ideal physics. As the interface becomes thinner, its area or length grows, and in this view, the mixing volume error resulting from a numerically diused interface does not decrease under mesh renement. This unpleasant situation might not arise if the scaling properties of interface length dier between tracked and untracked simulations. Otherwise, it is broken with nonideal physics at a numerical interface thicknesses corresponding to the physically diused width or interface curvatures controlled by surface tension. At such lengths and mesh resolutions and with necessary additional physics, the interface thickness is not an error, and its length or area should not continue to grow under additional mesh renement. A related experimental and simulation study of Rayleigh-Taylor mixing16 nds a fractal structure to the concentration iso-surfaces with a dimension of about 1.5 observed

FIG. 1: Interface length vs. time for ve mesh levels, for a circular Richtmyer-Meshkov problem. The computational domain is a half circle, and the indicated number of mesh zones in the legend gives the resolution in a radius, that is the smaller dimension of the rectangle containing the half circle.

within a cross sectional plane in a three dimensional simulation or experiment. The present study avoids such issues through (a) the use of tracking and (b) the use of non-ideal physics.

III.

RAYLEIGH-TAYLOR MIXING

In this section, we study two quantities that measure the average degree of mixing of the two uid system. If the uids are separated by a sharp interface, as occurs for immiscible uids, there is no point-wise mixing and the point-wise denition of the mixing fraction is zero. We introduce a mixing or averaging length, and average the uids over this length scale, starting with the length of one mesh block. This leads to the volume fraction, f1 , of the light uid, calculated (in a possibly sharp interface front tracking simulation) as a grid block average. We denote the pointwise values as a zero-mesh block average, i.e. without averaging in the denition of the volume fraction. We use overbars to indicate a spatial average over the x1 , x2 position variables, at xed x3 . Thus f1 is the volume fraction averaged over all x1 , x2 and one mesh block in the x3 direction. The concentration uctuation, (x3 ), dened through the variance 2 = (f1 f1 )2 (x3 ) , (8)

is the standard deviation of the volume fraction f1 (x3 ). It is a function of the x3 -direction height. The average molecular mixing fraction, (x3 ), is dened as =

2 2 f1 f2 f1 f1 =1 = . 2 f1 f2 f1 f2 f1 f1

(9)

8 We can interpret the numerator and denominator in (9) in terms of chemical reactions between the two uids. Assume a binary reaction. Then the numerator and denominator of (9) are proportional to the mean rate reaction and the perfectly stirred reaction rate. Thus is a measure of the amount of mixing that has occurred. Integrating the numerator and the denominator of (x3 ), we dene the molecular mixing fraction across the mixing zone as = f1 f2 dx3 . f1 f2 dx3 (10)

For ideal or immiscible uids (with surface tension and no physical mass diusion), the above denitions of , in terms of volume fractions are satisfactory. But for the simulation of miscible uids with physical mass diusion, we need concentration variables in place of the volume fraction variables used above. For simplicity, we still denote these as f1 and f2 . Let min be the value of 1 at the interface at t = 0, and let max be the corresponding value of 2 . Then we redene the fk to be relative concentrations f1 = The inequality min max , based on incompressible ow and properties of the diusion equation, leads to 0 f1 1 . (13) (12) max , max min f 2 = 1 f1 . (11)

We now modify the denitions above for , , and by using (11) to dene f1 in the case of miscible uids with physical mass diusion. Measurements of miscible experiments and analysis of untracked (numerically mass diusive) simulations also lead to concentrations rather than to volume fractions, so the above denitions are consistent with this usage. In Youngs paper15 , with the density rate 1 /2 = 3, increases as the mesh resolution = x/(Agt2 ) approaches zero. It is there determined that is approximately 0.85 by extrapolating to = 0. It is close to 0.7 in the experiments of Wilson and Andrews18

FIG. 2: The molecular mixing fraction vs. the block grid size, expressed as a multiple of x. Left: ideal (t = 15), middle: surface tension (t = 14), right: mass diusion (t = 15).

FIG. 3: The mixing parameter vs. the subgrid size. Left: ideal (t = 15), middle: surface tension (t = 14), right: mass diusion (t = 15).

with low Atwood number. Simulations by Dalziel et al.16 and experiments by Linden et al.19 yield similar values. By assuming that a stoichiometric mixture occurs for f1 = 1/2, we dene a dierent mixing parameter = min(f1 , f2 ) dx3 . min(f1 , f2 ) dx3 (14)

The denition of the mixing parameter equals the ratio of mean of the total reaction product to the totally stirred reaction product, for a reaction which proceeds to completion prior to any further diusion (mixing). See15,20 . In a high resolution LES study of Cabot21 , is nearly identical to and increases and approaches 0.79 as time advances after a period of initial entrainment. Next we examine the inuence of the averaging length scale. We consider block averaged volume fractions, with an averaging block size nx1 nx2 nx3 , that is an average over n3 cells. Thus the domain is divided by blocks. To obtain the layer averaged volume fraction in this case, the sum of the block-averaged volume fractions from one block layer is normalized by the number of blocks per layer, which is the total number of grid blocks divided by n2 . The previously introduced quantities in this section can be recalculated based on this block-averaged volume fraction instead of f1 . In Fig. 2, we present vs. the block size for the three simulations (ideal, surface tension and mass diusion). The mixing values = 0 and = 0 for zero block size averaging

10

FIG. 4: Density plot of a cross section through the middle of the bubble region, for the mass diusion simulation, at t = 7, 15, 21. Color plot available online.

(no averaging) for the ideal and immiscible uids are guaranteed from considerations of microscopic physics. The unaveraged nonzero value 0.8 at zero block size for the miscible uids results from physical mass diusion, in agreement with experimental values. Fig. 3 shows a similar plot for . For the ideal and surface tension simulations, a block averaging size (4x)3 or (8x)3 generates a 0.6 0.8, similar to that found in previous works. For the ideal and immiscible simulations, we conclude that uid entrainment at these length scales produces average (but not extreme) results comparable to numerical mass diusion in untracked codes. For the physically mass diusive simulations, we see little need for a mass diusion subgrid model from the present analysis. The approximate agreement of the unaveraged mixing parameter for the mass diusion simulation, comparing tracked and untracked simulations and experiments is perhaps surprising. We have observed signicant dierences among our data, experiments and untracked numerically mass diusive simulations in regard to numerical mass diusion. These dierences are recorded in the mixing rate and the time dependent Atwood number A(t), dened in Sec. II. While , A(t) and are measures of mixing, they are not the same measure; and A(t) are sensitive to extreme values while is sensitive to average values. To visualize the dierences between these two measures of mixing, we display in Fig. 4 the density in a plane through the middle of the bubble region, for the mass diusion simulation at times t = 7, 15, 21. Clearly, the smaller bubbles, on the verge of extinction, are also more highly diused, and contribute to the high mixing rate in , while the larger bubbles, to feed continued overall RT mixing rate growth (i.e. ), show a high density contrast. In this sense, shows the high degree of average mixing, while and A(t) show only a moderate degree of mixing of extreme values. In Fig. 5 we examine the average molecular mixing fraction as a function of x3 at

11

FIG. 5: The mixing parameter vs. the mixing zone height for the mass diusion simulation at t = 7, 15, 21.

times t = 7, 15, 21. The molecular mixing fraction displays a uniformly high degree of average mixing.

IV.

POWER SPECTRA

Power spectra are calculated by performing a 2D Fast Fourier Transformation (FFT) on data dened on a horizontal plane, for example the midplane (the position of the initial interface) and taking the magnitude of the Fourier transformed data. The 2D Discrete Fourier Transform (DFT) for data f (j1 , j2 ) centered at cell j1 , j2 , of size N N is calculated by 1 f (k1 , k2 ) = 2 N

N 1 N 1

j1 =0 j2 =0

(15)

where k1 and k2 are the x1 and x2 directional wave mode numbers, which satisfy 0 k1 , k2 N 1. For the case of an irregular cell with fractional volumes in each uid, the uctuation is cell averaged with a block size 1 in the spirit of Sec. III to dene f (j1 , j2 ). The scalar wave number k is calculated by k =

2 2 k1 + k2 . The power spectrum

is averaged over k values in an interval (k 1/2, k + 1/2) to reduce noise. In this section we present power spectra of the vertical velocity, density and kinetic energy uctuations, and compare our results with the slope 5/3 based on the Kolmogorov law E(k) k 5/3 . (16)

The region which follows the Kolmogorov law is the inertial subrange where energy is transfered to successively smaller scales. We rst examine the the dependence of the power spectrum on height, x3 , in the mixing zone. Fig. 6 shows power spectra of vertical velocity, density uctuation and

12

FIG. 6: Power spectra of vertical velocity, density, and kinetic energy uctuations (presented left to right) for the mass diusion simulation at t = 21, taken at ve dierent horizontal planes through the mixing zone.

FIG. 7: Middle half of mixing zone. Vertically averaged power spectra of vertical velocity, density, and kinetic energy uctuations (presented left to right) for the mass diusion simulation at t = 7, 14, 21.

kinetic energy for the mass diusion case at t = 21. These and other spectral plots are cut o at the Nyquist wave number k = N/2. At both mixing zone edges the spectra are small compared to those within the interior of the mixing zone. Except near the edges, the spectra are quite similar, which makes it reasonable to concentrate on the midplane power spectra. Fig. 7 shows the spectra for the vertical velocity, density uctuation and kinetic energy uctuations for the mass diusion simulation, vertically averaged over planes through the middle half of the mixing zone for three dierent times. This gure shows that the energy containing region decreases while the inertial range expands as time advances. In each gure, we locate a straight line with the Kolmogorov slope 5/3 as a reference. The gure shows a near match to this slope. Previous works15,16,21,22 report a Kolmogorov velocity spectrum or one close to it, but generally do not distinguish between alternate theories for the scaling exponent20 . Cabot21 reports a smaller than Kolmogorov slope for the density uctuations. Poujade23 argues theoretically that the low wave number end of the self similar regime has a non-Kolmogorov behavior. We present the results for the three dierent simulations: ideal, surface tension and mass diusion. Now we return to the central theme of this paper, which is the mixing properties of

13 the Rayleigh-Taylor ow regimes. The density plots in the middle frames of of Figs. 6, 7 show a characteristic upturn in the density uctuation spectrum at large k values (30-60), corresponding approximately to the lengths 2x to 4x. In this range the uctuations are accumulating. They cannot be passed on to smaller grid levels as these are not available in the computation. The normal design of a subgrid algorithm will remove this buildup through dissipation (in the present case, subgrid mass diusion), so that the power law spectrum will continue with its trend to these largest available k values. Put more simply, these plots indicate the need for a subgrid model in the mass (continuity) equation, or in other words, for subgrid mass diusion. The upturn is most pronounced in the density uctuation spectrum, indicating the greatest need for a subgrid models in the continuity equation. The fact that the upturn is small suggests that the magnitude of the subgrid model should not be large.

V.

The simplest subgrid model is of the Smagorinsky type. While usually formulated for the momentum equation15,24 , that is, as a viscosity subgrid model, we here consider it as a mass diusion model in the continuity equation. We assume the standard expression for the nonlinear Smagorinsky transport coecient, but place this coecient in the continuity rather than the momentum equation. Here, we consider the term from a post processing point of view only, and assess the magnitude of this term, in comparison to physical mass diusivity, known exactly from physical measurement. We start with the strain matrix Sij = 1 2 ui uj + xj xi (17)

and its deviatoric part Sij = Sij (1/3)ij Sij In terms of S , we introduce the subgrid mass diusion term c2 x2 ||S ||2 (18)

in the RHS of the continuity equation. Here c is a dimensionless constant which for

14

FIG. 8: The midplane plot for ||S ||, at t = 21 for the mass diusion data. (Color available online.)

subgrid viscosity, has the conventional value c 0.1 0.2 (we select c = 0.17) and ||S||2 = (

ij 2 Sij )1/2 .

For comparison to the physical mass diusivity, expressed dimensionlessly in (3), we dene a dimensionless subgrid diusivity SG SG = ; Ag SG = c2 x2 ||S||2 . (19) (20)

For the mass diusive simulation, we present in Table I the planar averages of ||S || and SG (both in its absolute value and as a percent of the physical value of ). The extreme values for these quantities are not greatly larger than their mean values, see Fig. 8. Neither the average nor the extreme values suggest a signicant role for a subgrid mass diusion model for this simulation.

VI.

CONCLUSIONS

We have examined subgrid mass diusion from three points of view for a previously validated Rayleigh-Taylor simulation. These points of view suggest a small role for the subgrid eects, facts which tends to conrm the original validation study. The present analysis of atomic or grid level mixing properties is of independent interest. We nd average grid level mixing properties typical of experiments and of untracked simulations, while the extreme values (representing unmixed portions of the two uid mixture) are much more pronounced in the tracked simulations than in the untracked ones. This dierence in the extreme, or unmixed, uid densities is a key, in our opinion, to the validation (agreement in the overall mixing rate ) our simulations have achieved.

15 Additional validation issues for future studies include the additional mesh renement for simulations, comparison to additional laboratory experiments, the role of nonideal initial conditions and a systematic understanding of the dependence of mixing properties (including ) on transport or scale breaking physics. We are happy to thank David Youngs for comments helpful to the planning of this study.

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E. George and J. Glimm. Self similarity of Rayleigh-Taylor mixing rates. Phys. Fluids, 17:054101105410113, 2005. Stony Brook University Preprint number SUNYSB-AMS-0405.

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H. F. Robey. The eect of viscosity and mass diusion in hydrodynamically unstable plasma ows. Phys. of Plasmas, 11:41234133, 2004.

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24

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18

Tables with captions

TABLE I: Subgrid mass diusion coecients, averaged over horizontal planes, as computed by a Smagorinsky model, for t = 21 in the mass diusion simulation data. ||S || SG SG / 100 0.01% 0.10% 0.15% 0.14% 0.01%

Bubble Tip 0.1 7.1 e-07 Mid Bubble 0.8 5.5 e-06 Midplane Mid Spike Spike Tip 1.1 7.9 e-06 1.1 7.6 e-06 0.1 7.2 e-07

19

List of gure captions

Figure 1. Interface length vs. time for ve mesh levels, for a circular RichtmyerMeshkov problem. The computational domain is a half circle, and the indicated number of mesh zones in the legend gives the resolution in a radius, that is the smaller dimension of the rectangle containing the half circle. Figure 2. The molecular mixing fraction vs. the block grid size, expressed as a multiple of x. Left: ideal (t = 15), middle: surface tension (t = 14), right: mass diusion (t = 15). Figure 3. The mixing parameter vs. the subgrid size. Left: ideal (t = 15), middle: surface tension (t = 14), right: mass diusion (t = 15). Figure 4. Density plot of a cross section through the middle of the bubble region, for the mass diusion simulation, at t = 7, 15, 21. Color plot available online. Figure 5. The mixing parameter vs. the mixing zone height for the mass diusion simulation at t = 7, 15, 21. Figure 6. Power spectra of vertical velocity, density, and kinetic energy uctuations (presented left to right) for the mass diusion simulation at t = 21, taken at ve dierent horizontal planes through the mixing zone. Figure 7. Middle half of mixing zone. Vertically averaged power spectra of vertical velocity, density, and kinetic energy uctuations (presented left to right) for the mass diusion simulation at t = 7, 14, 21. Figure 8. The midplane plot for ||S ||, at t = 21 for the mass diusion data. (Color available online.)

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