Modeling of filtered heat release for large eddy simulation of compressible infinitely fast reacting flows

A priori and a posteriori studies for large eddy simulation of the compressible turbulent infinitely fast reacting shear layer are presented. The filtered heat release appearing in the energy equation is unclosed and the accuracy of different models for the filtered scalar dissipation rate and the conditional filtered scalar dissipation rate of the mixture fraction in closing this term is analyzed. The effect of different closures of the subgrid transport of momentum, energy and scalars on the modeling of the filtered heat release via the resolved fields is also considered. Three explicit models of these subgrid fluxes are explored, each with an increasing level of reconstruction and all of them regularized by a Smagorinsky-type term. It is observed that a major part of the error in the prediction of the conditional filtered scalar dissipation comes from the unsatisfactory modeling of the filtered dissipation itself. The error can be substantial in the turbulent fluctuation (rms) of the dissipation fields. It is encouraging that all models give good predictions of the mean and rms density in a posteriori LES of this flow with realistic heat release corresponding to large density change. Although a posteriori results show a small sensitivity to subgrid modeling errors in the current problem, extinction–reignition phenomena involving finite-rate chemistry would demand more accurate modeling of the dissipation rates. A posteriori results also show that the resolved fields obtained with the approximate reconstruction using moments (ARM) agree better with the filtered direct numerical simulation since the level of reconstruction in the modeled subfilter fluxes is increased.     

Evaluation of deconvolution modelling applied to numerical combustion

A possible modelling approach in the large eddy simulation (LES) of reactive flows is to deconvolve resolved scalars. Indeed, by inverting the LES filter, scalars such as mass fractions are reconstructed. This information can be used to close budget terms of filtered species balance equations, such as the filtered reaction rate. Being ill-posed in the mathematical sense, the problem is very sensitive to any numerical perturbation. The objective of the present study is to assess the ability of this kind of methodology to capture the chemical structure of premixed flames. For that purpose, three deconvolution methods are tested on a one-dimensional filtered laminar premixed flame configuration: the approximate deconvolution method based on Van Cittert iterative deconvolution, a Taylor decomposition-based method, and the regularised deconvolution method based on the minimisation of a quadratic criterion. These methods are then extended to the reconstruction of subgrid scale profiles. Two methodologies are proposed: the first one relies on subgrid scale interpolation of deconvolved profiles and the second uses parametric functions to describe small scales. Conducted tests analyse the ability of the method to capture the chemical filtered flame structure and front propagation speed. Results show that the deconvolution model should include information about small scales in order to regularise the filter inversion. a priori and a posteriori tests showed that the filtered flame propagation speed and structure cannot be captured if the filter size is too large.     

Generalised scale-by-scale energy-budget equations and large-eddy simulations of anisotropic scalar turbulence at various Schmidt numbers

A necessary condition for the accurate prediction of turbulent flows using large-eddy simulation (LES) is the correct representation of energy transfer between the different scales of turbulence in the LES. For scalar turbulence, transfer of energy between turbulent length scales is described by a transport equation for the second moment of the scalar increment. For homogeneous isotropic turbulence, the underlying equation is the well-known Yaglom equation. In the present work, we study the turbulent mixing of a passive scalar with an imposed mean gradient by homogeneous isotropic turbulence. Both direct numerical simulations (DNS) and LES are performed for this configuration at various Schmidt numbers, ranging from 0.11 to 5.56. As the assumptions made in the derivation of the Yaglom equation are violated for the case considered here, a generalised Yaglom equation accounting for anisotropic effects, induced by the mean gradient, is derived in this work. This equation can be interpreted as a scale-by-scale energy-budget equation, as it relates at a certain scale r terms representing the production, turbulent transport, diffusive transport and dissipation of scalar energy. The equation is evaluated for the conducted DNS, followed by a discussion of physical effects present at different scales for various Schmidt numbers. For an analysis of the energy transfer in LES, a generalised Yaglom equation for the second moment of the filtered scalar increment is derived. In this equation, new terms appear due to the interaction between resolved and unresolved scales. In an a-priori test, this filtered energy-budget equation is evaluated by means of explicitly filtered DNS data. In addition, LES calculations of the same configuration are performed, and the energy budget as well as the different terms are thereby analysed in an a-posteriori test. It is shown that LES using an eddy viscosity model is able to fulfil the generalised filtered Yaglom equation for the present configuration. Further, the dependence of the terms appearing in the filtered energy-budget equation on varying Schmidt numbers is discussed.     

Periodic Filtering as a subgrid-scale model for LES of laminar separation bubble flows

Laminar separation bubbles develop over many blades and airfoils at moderate angles of attack and Reynolds numbers ranging from 10⁴ to 10⁵. More accurate simulation tools are necessary to enable higher fidelity design optimisation for these airfoils and blades as well as to test flow control schemes. Following previous investigators, an equivalent problem is formulated by imposing suitable boundary conditions for flow over a flat plate which allows to use a high accuracy spectral solver. Large eddy simulation (LES) of such a flow were performed at drastically reduced resolution to assess the accuracy of several LES modelling approaches: the explicit dynamic Smagorinsky model, implicit LES, and the truncated Navier–Stokes approach (TNS). To mimic dissipation that occurs in implicit LES, the solution on a coarse mesh is filtered at every time step and two different filter strengths are used. In the TNS approach, the solution is filtered periodically, every few hundred time steps. The performance of each approach is evaluated against benchmark direct numerical simulation (DNS) data focusing on pressure and skin friction distributions, which are critical to airfoil designers. TNS results confirm that periodic filtering can act as an apt substitute for explicit subgrid-scale models, whereas filtering at every time step demonstrates the dependence of implicit LES on details of numerics.     

Stratified turbulent Bunsen flames: flame surface analysis and flame surface density modelling

In this paper it is investigated whether the Flame Surface Density (FSD) model, developed for turbulent premixed combustion, is also applicable to stratified flames. Direct Numerical Simulations (DNS) of turbulent stratified Bunsen flames have been carried out, using the Flamelet Generated Manifold (FGM) reduction method for reaction kinetics. Before examining the suitability of the FSD model, flame surfaces are characterized in terms of thickness, curvature and stratification.

All flames are in the Thin Reaction Zones regime, and the maximum equivalence ratio range covers 0.1?φ?1.3. For all flames, local flame thicknesses correspond very well to those observed in stretchless, steady premixed flamelets. Extracted curvature radii and mixing length scales are significantly larger than the flame thickness, implying that the stratified flames all burn in a premixed mode. The remaining challenge is accounting for the large variation in (subfilter) mass burning rate.

In this contribution, the FSD model is proven to be applicable for Large Eddy Simulations (LES) of stratified flames for the equivalence ratio range 0.1?φ?1.3. Subfilter mass burning rate variations are taken into account by a subfilter Probability Density Function (PDF) for the mixture fraction, on which the mass burning rate directly depends. A priori analysis point out that for small stratifications (0.4?φ?1.0), the replacement of the subfilter PDF (obtained from DNS data) by the corresponding Dirac function is appropriate. Integration of the Dirac function with the mass burning rate m=m(φ), can then adequately model the filtered mass burning rate obtained from filtered DNS data. For a larger stratification (0.1?φ?1.3), and filter widths up to ten flame thicknesses, a β-function for the subfilter PDF yields substantially better predictions than a Dirac function. Finally, inclusion of a simple algebraic model for the FSD resulted only in small additional deviations from DNS data, thereby rendering this approach promising for application in LES.     

Analysis of a dynamic model for subfilter scalar dissipation rate in large eddy simulation based on the subfilter scalar variance transport equation

Accurate prediction of non-premixed turbulent combustion using large eddy simulation (LES) requires detailed modelling of the mixing between fuel and oxidizer that occurs at scales smaller than the LES filterwidth. The small-scale mixing process can be quantitatively characterized by two related variables, the subfilter scalar variance and the subfilter scalar dissipation rate. A recently proposed alternative dynamic modelling procedure for the subfilter scale dissipation rate, designed for use with transport equation based models for subfilter scalar variance, is analysed in this work. This new dynamic non-equilibrium modelling approach produces a nonlinear interaction between variance and dissipation rate predictions that makes it difficult to isolate the performance of any single modelling component in a conventional LES simulation. To gain a better understanding of the new model, a three-part study is undertaken here. The first part of the study uses a priori analysis to examine some novel aspects of the model’s computation and guide its practical implementation. In the second part of the study, detailed a posteriori analysis of the model is performed. This analysis suggests that the dynamic estimate of the dissipation rate model coefficient helps to compensate for over-prediction of variance production rates and improves the accuracy of variance prediction. However, improved modelling of the variance production term, which in turn depends on the accuracy of models for the subfilter scalar flux, is necessary to allow both the scalar variance and dissipation rate to be predicted accurately. Therefore, the third part of the study examines the effect of the scalar flux model on the predictions of the dynamic non-equilibrium model. Use of a mixed model for the fluxes, rather than a gradient-diffusion-only model, is found to improve variance predictions in some cases.     

Assessment of dynamic closure for premixed combustion large eddy simulation

Turbulent piloted Bunsen flames of stoichiometric methane–air mixtures are computed using the large eddy simulation (LES) paradigm involving an algebraic closure for the filtered reaction rate. This closure involves the filtered scalar dissipation rate of a reaction progress variable. The model for this dissipation rate involves a parameter β_c representing the flame front curvature effects induced by turbulence, chemical reactions, molecular dissipation, and their interactions at the sub-grid level, suggesting that this parameter may vary with filter width or be a scale-dependent. Thus, it would be ideal to evaluate this parameter dynamically by LES. A procedure for this evaluation is discussed and assessed using direct numerical simulation (DNS) data and LES calculations. The probability density functions of β_c obtained from the DNS and LES calculations are very similar when the turbulent Reynolds number is sufficiently large and when the filter width normalised by the laminar flame thermal thickness is larger than unity. Results obtained using a constant (static) value for this parameter are also used for comparative evaluation. Detailed discussion presented in this paper suggests that the dynamic procedure works well and physical insights and reasonings are provided to explain the observed behaviour.     

An inconsistence-free integral-based dynamic one- and two-parameter mixed model

The development of the dynamic procedure as well as the deeper understanding of the link between filtering, modelling and numerics, allowed Large Eddy Simulation (LES) to make great progresses during the last years. Among several modelling approaches, the scale-similar-based modelling is based on the observation that the smallest resolved scales are the most active in the interaction with the unresolved ones. Owing to the low dissipation introduced by the scale-similar models (SSMs), the coupling with the eddy-viscosity model is often used in the so-called mixed models. Dynamic version of mixed models is historically based on the application of the test-filtering on the differential form of the filtered momentum equation. Such an approach is used for both the one and the two-coefficients mixed models. The use of the differential form of the filtered equations produces the well-known mathematical inconsistence caused by the need to extract arbitrarily the model functions out of filtering. It is known that, along with the eddy viscosity assumption, the magnitude of the Germano identity error (GIE) is strongly influenced. The mathematical inconsistence in the extraction of the dynamic eddy viscosity coefficient was recently superseded by using the new integral-based formulation. However, owing to the intrinsic limits of the Smagorinsky model, also in those results, the GIE is still remarkable therefore, the present paper presents a new formulation to the integral-based dynamic procedure for both one and two-coefficients mixed models (IDMM). The original contributions of the present paper can be summarised: (1) A theoretical analysis comparing the spectral errors for the differential and integral-based SSM, assessing that the errors are less relevant for the integral form; (2) The implementation of one and two parameters IDMM for the simulation of turbulence in a plane channel flow, assessing the reduction of the GIE and the good behaviour of the statistics that are compared with those of the other LES codes used in the LESinItaly project.     

Multi-scale properties of large eddy simulations: correlations between resolved-scale velocity-field increments and subgrid-scale quantities

We provide analytical and numerical results concerning multi-scale correlations between the resolved velocity field and the subgrid-scale (SGS) stress-tensor in large eddy simulations (LES). Following previous studies for Navier–Stokes equations, we derive the exact hierarchy of LES equations governing the spatio-temporal evolution of velocity structure functions of any order. The aim is to assess the influence of the subgrid model on the inertial range intermittency. We provide a series of predictions, within the multifractal theory, for the scaling of correlation involving the SGS stress and we compare them against numerical results from high-resolution Smagorinsky LES and from a-priori filtered data generated from direct numerical simulations (DNS). We find that LES data generally agree very well with filtered DNS results and with the multifractal prediction for all leading terms in the balance equations. Discrepancies are measured for some of the sub-leading terms involving cross-correlation between resolved velocity increments and the SGS tensor or the SGS energy transfer, suggesting that there must be room to improve the SGS modelisation to further extend the inertial range properties for any fixed LES resolution.     

Impact of subgrid fluid turbulence on inertial particles subject to gravity

Two-phase turbulent flows with the dispersed phase in the form of small, spherical particles are increasingly often computed with the large-eddy simulation (LES) of the carrier fluid phase, coupled to the Lagrangian tracking of particles. To enable further model development for LES with inertial particles subject to gravity, we consider direct numerical simulations of homogeneous isotropic turbulence with a large-scale forcing. Simulation results, both without filtering and in the a priori LES setting, are reported and discussed. A full (i.e. a posteriori) LES is also performed with the spectral eddy viscosity. Effects of gravity on the dispersed phase include changes in the average settling velocity due to preferential sweeping, impact on the radial distribution function and radial relative velocity, as well as direction-dependent modification of the particle velocity variance. The filtering of the fluid velocity, performed in spectral space, is shown to have a non-trivial impact on these quantities.     

Study of the possibility to measure the root-mean-square roughness of a shaded rough surface

The estimate of the root-mean-square roughness of a rough surface σ₁ is studied experimentally as a function of the angle of incidence. A surface with σ=1.3 μm is illuminated by laser radiation with a wavelength of 0.633 μm. The angle of incidence of radiation on the surface under study is varied from 85° to 87.5°. σ₁ is estimated under the assumption that the regime of a slightly rough surface is fulfilled for the surface studied. Theoretical estimates of σ₁ are calculated in the Kirchhoff approximation with rough surface shadowing taken into account. The greatest relative difference between experimental and theoretical estimates of σ ₁ does not exceed 0.07. The effect of rough surface shadowing on the estimate of σ is analyzed, and the possibility for exact measurement of σ₁ of a shaded rough surface is demonstrated in the case of a priori knowledge of the angle of incidence, for which this measurement is possible. A method that makes it possible to determine the angle of incidence, for which a good agreement between the measured value and the true value of σ of a shaded rough surface is possible, is proposed.     

A priori analysis of sub-grid variance of a reactive scalar using DNS data of high Ka flames

Direct numerical simulations (DNS) of low and high Karlovitz number (Ka) flames are analysed to investigate the behaviour of the reactive scalar sub-grid scale (SGS) variance in premixed combustion under a wide range of combustion conditions (regimes). An order of magnitude analysis is performed to assess the importance of various terms in the variance evolution equation and the analysis is validated using the DNS results. This analysis sheds light on the relative behaviour among turbulent transport and production, scalar dissipation and chemical processes involved in the evolution of the SGS variance at different Ka. The common expectation is that the variance equation shifts from a reaction-dissipation balance at low Ka to a production–dissipation balance at high Ka with diminishing reaction contribution. However, in large eddy simulation (LES), a high Ka alone does not make the reaction term negligible, as the relative importance of the reaction term has a concurrent increase with filter size. The filter size can be relatively large compared with the Kolmogorov length scale in practical LES of high Ka flames, and as a consequence a reaction–production–dissipation balance may prevail in the variance equation even in a high Ka configuration, and this possibility is quantified using the DNS analysis in this work. This has implications from modelling perspectives, and therefore two commonly used closures in LES for the SGS scalar dissipation rate are investigated a priori to estimate the importance of the above balance in LES modelling. The results are explained to highlight the interplay among turbulence, chemistry and dissipation processes as a function of Ka.     

各向同性紊流能量衰减的大涡模拟

在多重网格驱动的,高效且得到充分验证的有限体积方法的基础上发展了可压缩流大涡模拟的方法.空间离散采用Jameson的中心格式附加二阶和四阶耗散的方法,时间推进则采用了双时间步长的方法.亚格子剪切应力张量和亚格子热通量用Smagorinsky模型进行模拟.通过对各向同性紊流能量衰减的模拟来验证本方法的准确性和高效性,模拟得到的能量谱和紊流动能衰减历程与过滤后的CBC实验数据吻合良好.     

Scalar length scales and spatial averaging effects in turbulent piloted methane/air jet flames

The effects of spatial averaging in measurements of scalar variance and scalar dissipation in three piloted methane/air jet flames (Sandia flames C, D, and E) are investigated. Line imaging of Raman scattering, Rayleigh scattering, and laser-induced CO fluorescence is applied to obtain simultaneous single-shot measurements of temperature, the mass fractions of all major species, and mixture fraction, ξ, along 7-mm segments. Spatial filters are applied to ensembles of instantaneous profiles to quantify effects of spatial averaging on the Favre mean and variance of mixture fraction and scalar dissipation at several locations in the three flames. The radial contribution to scalar dissipation, χ_r = 2D_ξ (∂ξ/∂r)², is calculated from the filtered instantaneous profiles. The variance of mixture fraction tends to decrease linearly with increasing filter width, while the mean and variance of scalar dissipation are observed to follow an exponential dependence. In each case, the observed functional dependence is used to extrapolate to zero filter width, yielding estimates of the “fully resolved” profiles of measured quantities. Length scales for resolution of scalar variance and scalar dissipation are also extracted from the spatial filtering analysis and compared with length scales obtained from spatial autocorrelations. These results provide new insights on the small scale structure of turbulent jet flames and on the spatial resolution requirements for measurements of scalar variance and scalar dissipation.     

Proposed stochastic parameterisations of subgrid turbulence in large eddy simulations of turbulent channel flow

Stochastic and deterministic subgrid parameterisations are developed for the large eddy simulation (LES) of a turbulent channel flow with friction-velocity-based Reynolds number of Re_τ = 950 and centreline-based Reynolds number of Re₀ = 20,580. The subgrid model coefficients (eddy viscosities) are determined from the statistics of truncated reference direct numerical simulations (DNSs). The stochastic subgrid model consists of a mean-field shift, a drain eddy viscosity acting on the resolved field and a stochastic backscatter force of variance proportional to the backscatter eddy viscosity. The deterministic variant consists of a net eddy viscosity acting on the resolved field, which represents the net effect of the drain and backscatter. LES adopting the stochastic and deterministic models is shown to reproduce the time-averaged kinetic energy spectra of the DNS within the resolved scales.     

A subgrid model for clustering of high-inertia particles in large-eddy simulations of turbulence

Clustering (or preferential concentration) of inertial particles suspended in a homogeneous, isotropic turbulent flow is strongly influenced by the smallest scales of the turbulence. In particle-laden large-eddy simulations (LES) of turbulence, these small scales are not captured by the grid and hence their effect on particle motion needs to be modelled. In this paper, we use a subgrid model based on kinematic simulations of turbulence (Kinematic Simulation based SubGrid Model or KSSGM), for the first time in the context of predicting the clustering and the relative velocity statistics of inertial particles. This initial study focuses on the special case of inertial particles in the absence of gravitational settling. We show that the KSSGM gives excellent predictions for clustering in a priori tests for inertial particles with St ≥ 2.0, where St is the Stokes number, defined as the ratio of the particle response time to the Kolmogorov time-scale. To the best of our knowledge, the KSSGM represents the first model that has been shown to capture the effect of the subgrid scales on inertial particle clustering for St ≥ 2.0. We also show that the mean inward radial relative velocity between inertial particles (?w_r?^(?), which enters into the formula for the collision kernel) is accurately predicted by the KSSGM for all St. We explain why the model captures clustering at higher St?but not for lower St?, and provide new insights into the key statistical parameters of turbulence that a subgrid model would have to describe, in order to accurately predict clustering of low-St?particles in an LES.     

Zonal PANS: evaluation of different treatments of the RANS–LES interface

The partially Reynolds-averaged Navier–Stokes (PANS) model can be used to simulate turbulent flows either as RANS, large eddy simulation (LES) or DNS. Its main parameter is f_k whose physical meaning is the ratio of the modelled to the total turbulent kinetic energy. In RANS f_k = 1, in DNS f_k = 0 and in LES f_k takes values between 0 and 1. Three different ways of prescribing f_k are evaluated for decaying grid turbulence and fully developed channel flow: f_k = 0.4, f_k = k^3/2 _tot/? and, from its definition, f_k = k/k_tot where k_tot is the sum of the modelled, k, and resolved, k_res, turbulent kinetic energy. It is found that the f_k = 0.4 gives the best results. In Girimaji and Wallin, a method was proposed to include the effect of the gradient of f_k. This approach is used at RANS– LES interface in the present study. Four different interface models are evaluated in fully developed channel flow and embedded LES of channel flow: in both cases, PANS is used as a zonal model with f_k = 1 in the unsteady RANS (URANS) region and f_k = 0.4 in the LES region. In fully developed channel flow, the RANS– LES interface is parallel to the wall (horizontal) and in embedded LES, it is parallel to the inlet (vertical). The importance of the location of the horizontal interface in fully developed channel flow is also investigated. It is found that the location – and the choice of the treatment at the interface – may be critical at low Reynolds number or if the interface is placed too close to the wall. The reason is that the modelled turbulent shear stress at the interface is large and hence the relative strength of the resolved turbulence is small. In RANS, the turbulent viscosity – and consequently also the modelled Reynolds shear stress – is only weakly dependent on Reynolds number. It is found in the present work that it also applies in the URANS region.     

Nontrivial class of composite U(σ+μ) vector solitons

A mixed problem for the compact U(m) vector nonlinear Schrödinger model with an arbitrary sign of coupling constant is exactly solved. It is shown that a new class of solutions—composite U(σ+μ) vector solitons with inelastic interaction (changing shape without energy loss) at σ>1 and strictly elastic interaction at σ=1— exists for m≥3. These solitons are color structures consisting of σ bright and μ dark solitons (σ+μ=m) and capable of existing in both self-focusing and defocusing media. The N-soliton formula universal for attraction and repulsion is derived by the Hirota method.     

Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants

Coupled Hartree-Fock calculations on the susceptibilities X and magnetic shielding constants σ are reported for the title molecules. Very large gaussian basis sets have been used in order to come sufficiently close to the Hartree-Fock limit. The basis set dependence of X and σ is discussed. In addition the applicability of two methods (maximum of X [20] and closure relations [21, 22]) for the prediction of the best gauge origins is investigated.

For C₂H₂, C₂H₄ aand C₂H₆ accurate theoretical results for the complete tensors of X and σ are given for the first time. For ethylene antishielding of σ _yy ^C is observed and illustrated by means of the induced electric currents.     

On the State of Ionization,Non-Ideality and Electric Conductivity of the Cathode Plasma of Vacuum Arcs

The cathode spot plasma of a metal vapour are in vacuum has a high density (10²⁵–10²⁸ m³) with a relatively low temperature (1–5 eV), therefore it is strongly non-ideal. The degree of ionization α and the electric conductivity σ of such plasmas are discussed, considering that non-ideality. The burning voltage of the arc U_B is estimated with the help of σ-values, obtained from theories and measurements for non-ideal copper plasmas. It is shown, that a high current density of the cathode spot of j = 10¹² A/m² is not in contradiction to a low burning voltage U_B = 20–30 V, but these values give a consistent picture of the spot processes.