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THIRD EUROPEAN COMBUSTION MEETING ECM 2007

A Multi-Scale Simulation Methodology for Turbulent Combustion

F. G nin1 , S. Menon1 e
1

School of Aerospace Engineering, Georgia Institute of Technology Atlanta, GA 30332, USA

Abstract This paper presents the status and recent developments in the simulation of complex ows with a very wide range of length- and time-scales. Of particular interest here are high speed reacting ows with particles and shock-turbulencechemistry interactions. A hybrid methodology is demonstrated that combines a high order discontinuity capturing method with a smooth ow solver for the resolution of turbulent ows with strong gradients. Applications to shockturbulence and shock-particle interaction with and without combustion are summarized and analyzed in this paper. Introduction bustion model have been reported in many earlier papers High delity simulation studies of high speed propul- (e.g., [1, 2]) and therefore, avoided here for brevity. sion systems such as Ramjets, supersonic combustion ramA few key features of the current LES approach are jets (SCRAMJETS), pulse detonation engines (PDEs) are worth noting. The subgrid closure for the momentum very challenging since not only proper resolution of com- and energy equation is achieved by using a one-equation plex geometry but also good accuracy in the complex model for the subgrid turbulent kinetic energy that is commulti-scale physics involving both single and two-phase bined with a localized evaluation of the model coefcombustion systems is needed. Propagating shocks, dis- cients (denoted LDKM, hereafter) so there there are no continuities, and pressure waves interact with highly tur- adjustable parameters in this formulation (see, e.g., [3, bulent shear ow where fuel-air mixing occurs, and com- 4, 1]). Some modications of this approach to simubustion occurs in regions where local compressibility ef- late ows with high compressibility has also been refects can directly impact the mixing and combustion pro- ported earlier [5, 6, 7]. Past studies by other indepencesses. In order to gain understanding into the combus- dent researchers [8, 9], and the recent evaluation in sevtion process in these advanced propulsive engines, it is es- eral commercial codes (CFD-ACE v2004, Fluent v6.2.16 sential to properly capture the interactions over the wide and CFX v5.7.1) [10] has demonstrated the ability of the range of scales, both spatial and temporal. LDKM closure. Computational strategy to capture these wide range of Combustion modeling require proper inclusion of the scales must satisfy some fundamental requirements. In ltered reaction rate as well as proper characterization of particular, the simulation scheme must be able to capture the scales at which the small-scale mixing processes ocpropagation of strong shocks and also the turbulent shear cur. A subgrid simulation of the reaction-diffusion proows in the mixing regions. Furthermore, for combustion cess (as opposed to a ltered modeling of these processes) modeling, mixing at the small-scales and the subsequent has been developed and implemented within the current heat release effect must be included without requiring ex- solved. This approach allows resolution of molecular orbitant grid resolution. We report here on the progress processes within the small-scales by employing a subtowards achieving these requirements and demonstrate grid simulation within each LES cells and also allows a new simulation approach that balances resolution re- complete elimination of any closure issues related to the quirement to capture physics with the requirement to achieve reaction rate and molecular diffusion processes (since both reasonable computational turn-around. A new method for are closed in an exact manner). It has been shown over relarge-eddy simulations (LES) is described that enables cent years that this comprehensive approach can be used proper resolution of regions with moving shocks as well without any model changes to premixed and non-premixed, as regions of high shear turbulence and ame propaga- spray and sooting ames [11, 12, 13, 14, 1, 2, 15, 16]. tion. More detailed are in the cited references, and therefore, avoided here. Model Formulation The LES equations are obtained by applying a spatial Numerical Formulation ltering operation to the unsteady, compressible NavierThe governing equations are solved using a nite-volume Stokes equations for the gas phase. For particle phase, a methodology that employs a predictor-corrector approach Lagrangian particle tracking approach is employed. De- with very low inherent dissipation in smooth regions (i.e., tails of the two-phase LES approach and the subgrid com- regions without discontinuities) and switches to a discontinuity capturing method when a non-smooth region is Corresponding author: suresh.menon@ae.gatech.edu identied. No explicit articial dissipation model is emProceedings of the European Combustion Meeting 2007 ployed in either regions. The baseline smooth ow solver

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(SFS) has the option to achieve either second or fourthorder spatial accuracy, whereas the discontinuity capturing solver (DCS) is nominally second or third order accurate immediately away from the discontinuity. The hybrid approach employs a directional smoothness parameter (based on density and pressure) that is used to monitor the ow conditions locally in space and time, and then switch between the SFS and DCS approaches automatically. In the regions where discontinuities have to be captured, the current hybrid solver employs a ux difference Figure 1: Temperature eld in a multi-mode RMI. splitting scheme employing a monotonized-central limiting (MUSCL) reconstruction on the primitive variables using a third-order interpolation procedure. The monotonicity of the temperature, derived from the equation of state, is also strictly enforced. A attening approach, similar to the method given in Colella and Woodward ([17]), is included to prevent very sharp pressure jumps from generating oscillations. The interface so constructed is then used to compute the uxes using an approximate Riemann solver that is an application of the multi-wave Riemann solver, devised by Harten et al. ([18]) (called HLL, hereafter). Since the basic algorithms are well known, the details are avoided here for brevity. The simulation code is highly optimized for parallel processing and runs on all MPI based architecture. Figure 2: Regions where the discontinuity capturing Scalability studies of this code has been carried out on scheme is turned on locally. many machines and a kernel of this solver is now a SPEC MPI2007 benchmark code (107.leslie3d) that is available to all vendors and users. ture, is inherently unstable, and therefore, generates turbulence. Furthermore, the transmitted shock is distorted Results and Discussions A few characteristic applications are discussed here by transversely moving pressure waves, which lead to a that directly demonstrate the capability of the hybrid ap- diamond shape of contact surface. These lines are subject proach described above. Although both 2D and 3D sim- to Kelvin-Helmholtz instabilities, and generate additional ulations have been conducted we focus on sample simu- turbulent structures. Figure 1 shows an instantaneous snapshot of the temlations that highlight the points we wish to make. Strong shock propagation into a density interface region is very perature eld. The corrugated zone of scalar mixing can relevant for various applications. In a classical set-up a be observed to form vortices and unstable structures. Also, Richtmyer-Meshkov instability (RMI) arises when a den- the diamond pattern left by the propagating shock shown sity discontinuity is suddenly accelerated. This phenomenon as small wavelength perturbations wrinkle the contact lines. is often observed in supersonic ows, when a density in- Figure 2 shows regions where the discontinuity capturterface, due to a ame front or a contact discontinuity, ing approach has been used (in grey when used for one direction only and in black for two directions). The disinteracts with a propagating shock. For the current simulation, the contact interface that continuity capturing method is used only in very sharp separates a medium of O2 from another medium of CH4 gradient regions, while other turbulent regions are capis initially at rest. The initial density ratio across the in- tured using the smooth ow solver. Also, the directional terface is 2, and the shape of the interface is given by a switch permits us to limit the extent of the dissipation to primary mode of wavelength the height of the domain, discontinuity normals, while preserving a low dissipation to which a secondary mode, 1/5th the wavelength and computation in the transverse directions. Typical high-speed reacting ows have high levels of 1/10th in amplitude is superimposed. This discontinuity is impulsively accelerated by a moving shock with a turbulence. It can be a consequence of the ame initiation pressure ratio of 300. The current problem is resolved us- and propagation, as in a detonative system, where turing a 528x168 resolution (3D simulations have also been bulent shear layers play an important role in the species performed as well but do not change the overall features diffusion into the post-front regions. It can also be a stabilization mechanism, such as in SCRAMJET engines, discussed here). The evolution of this instability involves a phase in- in which turbulence is desired to improve the mixedness, version of the interface that evolves in a nger-like struc- ame initiation and ame sustainment. To capture the in-

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DNS data (Mahesh et al-1997) LES - Hybrid Central O(4)/HLLC-E

<uu> / <uu>pre-shock

1.5

0.5 0

10

15

20

25

30

k0.x

Figure 3: Longitudinal Reynolds stresses for DNS and LES for the shock-turbulence interaction case

Figure 4: Numerical soot foil for the base case without dense particles.

teraction between a turbulent eld and a shock is thus a requirement for high-speed reactive ows studies. The hybrid approach is used to simulate a case that was studied using DNS earlier ([19]). An initial eld of isotropic decaying turbulence, with a Re = 19.1, and a turbulent Mach number equal to 0.14 is rst generated, and superposed on a M = 1.29 inow. A steady-onaverage normal shock is then placed at k0 x = 9 (k0 being dened through the initialization of the initial eld [19]). A LES grid of 62x32x32 is used (in contrast, the DNS grid was 231x81x81) with the LDKM approach. It was shown earlier [6] that the turbulence decay in the pre-shock region was correctly captured by the smooth ow solver, however, the the shock region was articially broadened and the level of turbulence in the post shock region was over predicted. On the other hand, the upwind method alone was seen to be very dissipative. In contrast, the current hybrid method that combines both these approaches permits a crisp capture of the shock without numerically damping of the incoming turbulence. As a result, the streamwise Reynolds stress prole matches very well with the earlier DNS study (Fig. 3). Another important application is the modeling of detonation waves. Experimental observations and numerical simulations of detonation waves have shown the complex multidimensional structure of actual detonations. It was observed in the late 1950s by Denisov and Troshin that a detonation would leave on the walls of a detonation tube covered with soot foils, a cellular structure, often referred to as a diamond pattern, or a f ish scale pattern. This pattern was later attributed to the formation of triple points and shear layers that interact with the soot foil. These structures, called detonation cells, have been used as the main parameter to describe the detonation dynamics. More specically, regular detonations are so-called when the soot foil shows a very regular pattern. Detonations in a two-phase have recently gained interest, for applications in PDEs, or for safety purpose

(e.g., coal mine explosions). Simulations of such problems require capturing both particle and gaseous reactions at their relevant timescale. For this study, a progress variable (Z) approach is adopted for the treatment of the chemistry, with a reaction rate given by: = dZ Q = kZ exp( ) dt RT (1)

where k is 7x107 , the activation energy is Q = 38.2RT0 , where T0 = 293K is the incoming ow temperature and the incoming pressure is 0.2P a. The energy release by the reaction is given by q = 27RT0 . The molecular weight is 35g/mol and the ratio of specic heats is 1.313. The Chapman-Jouguet detonation velocity for this conguration is 1.74km/s. This base conguration (i.e., without any particles) shows a very stable and regular structure, as can be seen in gure 4, where a numerical soot f oil for the current gaseous detonation is shown. In the present study, the soot foil is obtained by recording the maximum reaction rate at every location of a running detonation. The test case is then seeded with rad = 3m aluminum particles, with volume ratio from 0 to 6.7x106 . The aluminum particles have an initial temperature of 293K and never exceed 1200K. Hence, for the current simulation they act as inert particles that primarily create a drag force and heat loss effect when coupled to the gas phase. The presence of particles at a triple point changes the local stability mode of the detonation structure. As a result, the dynamics of the ow is changed, and the detonation although still regular shows more instabilities as the particles loading is increased (Fig. 5). Also, the detonation speed is signicantly affected by the addition of particles, as shown in Fig. 6. A second case is considered, where a high volume ratio of aluminum particles is added to a reactive ow. A shock tube of dimensions 1.5x0.3x0.3 m3 is lled with a

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Figure 7: Iso-surface of density gradient and particles for the multi-phase shock-tube problem at 1.02ms.

Figure 5: Numerical soot foil for a particle loading of s = 6.7x106 .

1.5

Overdrive factor f = (Det Speed/DCJ)

Figure 8: Iso-surface of density gradient for the multiphase shock-tube problem at 1.52ms.

1.4

1.3

1.2

1.1

1e-06

2e-06

3e-06

4e-06

5e-06

6e-06

7e-06

Figure 6: Variations of the detonation speed with the particle loading.

stoichiometric mixture of C2 H2 /Air on the low-pressure side, and pure air on the high-pressure side. An initial pressure jump, with a factor 100, is placed at x = 0.4m, and a vortex dipole lled with aluminum particles, is initialized at x = 1.0m. The aluminum particles are at 300K, and have radii between 3 and 350 m. The initial density of particles is given by s = 0.01. A two-step mechanism for the C2 H2 /O2 system for the gas phase kinetics [20] is combined with reactions of Al with O2 , CO2 and H2 O, and reaction of AlO with O2 [21]. The shock generated by the initial discontinuity interacts with the particles and gets highly corrugated as it passes through the aluminum cloud. The reected shock then heats the fuel-air mixture to a temperature where reaction of acetylene starts, and the aluminum particles start evaporating, absorbing some of the chemical energy released by the acetylene. In the instantaneous density gradient eld 1.02ms after the release of the diaphragm (Fig. 7), the traveling shock can be identied on the left

of the shock tube, while a highly distorted front is observed in place of the contact discontinuity. At 1.52ms after the diagram release, the shock has reected once on each side of the shock tube and re-interacts with the density discontinuity. Figure 8 shows that the physics becomes very complex since the incoming shock will be partly transmitted, partly reected, and its interaction with the contact discontinuity will lead to a Richtmyer-Meshkov instability that will decay into turbulent structures. At the same time, the temperature is increased due to the transmitted shock and aluminum particles continue to evaporate and aluminum reacts with the products of the initial C2 H2 /O2 reaction to form AlO. Simulations such as these can be used to understand the nature of twophase combustion caused by detonations. Such studies have many practical applications. The case of a one-dimensional detonation in a twophase mixture similar to the experimental study conducted by Carvel et al [22] has been reported earlier [6]). A detonation is initiated in a mixture of 2H2 + O2 + 3Ar originally at 26 kP a. In the present 2D study, the shocktube is not simulated over its whole diameter and only a section of height twice the regular cell size, is simulated. The detonation front was kept steady in the simulation, but the simulation time was in accordance with the runtime of the experiments. Despite the reduced size of the computational domain, the particles mass loading is kept identical to the experiments. The particles used in the experiments were 15 m Al particles, with a mass loading of 20 g/m3 . A 7-step/7 species mechanism for H2 /O2 is used for the hydrogen chemistry. It is a modied version of the

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simulations were conducted at the DOD High Performance Computing Centers ate ERDC, MS and ARL, MD.

Figure 9: Numerical shadowgraph of the H2 /O2 /Al detonation, with aluminum particles.

References
[1] S. Menon, N. Patel, Subgrid modeling for les of spray combustion in large-scale combustors, AIAA Journal 44 (4) (2006) 709723. [2] N. Patel, M. Kirtas, V. Sankaran, S. Menon, Simulation of Spray Combustion in a Lean-Direct Injection Combustor, Proceedings of the Combustion Institute 31 (2007) 2327 2334.

Figure 10: Numerical shadowgraph of the H2 /O2 /Al detonation, with aluminum particles.

[3] W.-W. Kim, S. Menon, A new in-compressible solver for large-eddy simulations, International Journal of Numerical Fluid Mechanics 31 (1999) 9831017. [4] W.-W. Kim, S. Menon, Numerical modeling of turbulent premixed ames in the thin-reaction-zones regime, Combustion Science and Technology 160 (2000) 119150.

Spark model (originally developed by Jachimowski[23]). A regular cellular structure is observed in the two dimensional simulation, which correspond to the detonation cells of the H2 /O2 /Ar system. The aluminum particles have been observed in the earlier one-dimensional simulation to reduce the detonation speed only slightly. A numerical shadowgraph of the system is shown in Fig. 9, where the transverse waves and the subsequent main front corrugation can be clearly identied. It should be noted that the main front dynamics creates high speed shear layers that are subject to Kelvin-Helmholtz instabilities, and eventually lead to coherent structures in the post-detonation region. The particles are found to concentrate along the edges of these structures. Hence, most of the evaporation and the burning of aluminum is found along the edges of these structures, as shown in Fig. 10. Conclusion In order to simulate ows that involve transient shock motion and also fuel-air mixing and combustion in a highly turbulent environment it is essential that the simulation tool be capable of addressing these widely different and contradictory requirements. As shown here, a hybrid approach that combines accurate shock capturing scheme with a high accuracy solver that can capture turbulent ows without ad hoc modeling is the correct approach. However, in order to exploit this capability in a LES context it is necessary to ensure that subgrid closures employed can capture the requisite physics without requiring model adjustments. The present paper presented recent advances towards the achievement of this goal. Application of the hybrid LES approach to a wide variety of ow problems is discussed here and it is shown that this approach is capable of capturing both single and two-phase shock-turbulence-combustion interactions. Acknowledgements This work is supported in part by U.S. Air Force Ofce of Scientic Research and Eglin AFB. Some of the

[5] C. C. Nelson, S. Menon, Unsteady simulations of compressible spatial mixing layers, AIAA-98-0786. [6] F. G nin, B. Fryxell, S. Menon, Simulation of detonae tion propagation in turbulent gas-solid reactive mixtures, AIAA Paper 20053967. [7] F. G nin, B. Fryxell, S. Menon, Hybrid large-eddy simulae tion of detonations in reactive mixtures, 20th International Colloquium on the Dynamics of Explosions and Reactive Systems. [8] C. Fureby, N. Alin, N. Wikstrom, S. Menon, N. Svanstedt, L. Persson, On large eddy simulation of high reynolds number wall bounded ows, AIAA Journal 42 (2004) 457469. [9] S. James, J. Zhu, M. Anand, Large-eddy simulations as a design tool for gas turbine combustion systems, AIAA Journal 44 (4) (2006) 674686. [10] S. Kirpekar, D. Bogy, A benchmark for the ow across a square cylinder using commercial cfd codes, 2005 APS Division of Fluid Dynamics 58th Annual Meeting, November 20-22, 2005, Chicago, IL. [11] S. Menon, W. Calhoon, Subgrid mixing and molecular transport modeling for large-eddy simulations of turbulent reacting ows, Proceedings of the Combustion Institute 26 (1996) 5966. [12] V. Chakravarthy, S. Menon, Large-eddy simulations of turbulent premixed ames in the amelet regime, Combustion Science and Technology 162 (2000) 175222. [13] V. Sankaran, S. Menon, LES of spray combustion in swirling ows, Journal of Turbulence 3 (11). [14] G. Eggenspieler, S. Menon, Combustion and emission modeling near lean blow-out in gas turbine engines, Progress in Computational Fluid Dynamics 5 (2005) 281 297. [15] H. El-Asrag, S. Menon, Large eddy simulation of bluffbody stabilized swirling non-premixed ames, Proceedings of the Combustion Institute 31 (2007) 17471754. [16] H. El-Asrag, T. Lu, C.-K. Law, S. Menon, Simulation of soot formation in a turbulent ame, Combustion and Flame (to appear).

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[17] P. Colella, P. Woodward, The piecewise-parabolic method for hydrodynamics, Journal of Computational Physics 54 (1984) 174. [18] A. Harten, P. D. Lax, B. van Leer, On upstream differencing and godunov-type schemes for hyperbolic conservation laws, SIAM Review 25 (1983) 3561. [19] K. Mahesh, S. K. Lele, P. Moin, The inuence of entropy uctuations on the interaction of turbulence with a shock wave, Journal of Fluid Mechanics 334 (1997) 353379. [20] C. K. Westbrook, F. L. Dryer, Simplied reaction mechanisms for the oxidation of hydrocarbon fuels in ames, Combustion Science and Technology 27 (1981) 3143. [21] M. W. Beckstead, A summary of aluminum combustion, paper presented at the RTO/VTI Special Course on Internal Aerodynamics in Solid Rocket Propulsion, 2123 May 2002. [22] R. O. Carvel, G. O. Thomas, C. J. Brown, Some observations of detonation propagation through a gas containing dust particles in suspension, Shock Waves 13 (2003) 83 89. [23] C. J. Jachimowski, An analytical study of the hydrogenair reaction mechanism with application to scramjet combustion, NASA TP 2791.