Transport equation reacting

As a first example of a CFD model for fine-particle production, we will consider a turbulent reacting flow that can be described by a species concentration vector c. The microscopic transport equation for the concentrations is assumed to have the standard form as follows ... 

The classical electrochemical methods are based on the simultaneous measurement of current and electrode potential. In simple cases the measured current is proportional to the rate of an electrochemical reaction. However, generally the concentrations of the reacting species at the interface are different from those in the bulk, since they are depleted or accumulated during the course of the reaction. So one must determine the interfacial concentrations. There axe two principal ways of doing this. In the first class of methods one of the two variables, either the potential or the current, is kept constant or varied in a simple manner, the other variable is measured, and the surface concentrations are calculated by solving the transport equations under the conditions applied. In the simplest variant the overpotential or the current is stepped from zero to a constant value the transient of the other variable is recorded and extrapolated back to the time at which the step was applied, when the interfacial concentrations were not yet depleted. In the other class of method the transport of the reacting species is enhanced by convection. If the geometry of the system is sufficiently simple, the mass transport equations can be solved, and the surface concentrations calculated. 

In Section 3.3, we will use (3.16) with the Navier-Stokes equation and the scalar transport equation to derive one-point transport equations for selected scalar statistics. As seen in Chapter 1, for turbulent reacting flows one of the most important statistics is the mean chemical source term, which is defined in terms of the one-point joint composition PDF +(+x, t) by... 

In general, given /u, (V, Ve x, f), transport equations for one-point statistics can be easily derived. This is the approach used in transported PDF methods as discussed in Chapter 6. In this section, as in Section 2.2, we will employ Reynolds averaging to derive the one-point transport equations for turbulent reacting flows. 

The final form for the scalar mean transport equation in a turbulent reacting flow is given by... 

The transport equation for the scalar flux of a reacting scalar [Pg.103]

The first factor occurs even in homogeneous flows with two inert scalars, and is discussed in Section 3.4. The second factor is present in nearly all turbulent reacting flows with moderately fast chemistry. As discussed in Chapter 4, modeling the joint scalar dissipation rate is challenging due to the need to include all important physical processes. One starting point is its transport equation, which we derive below. 

Table 3.3. The one-point scalar statistics and unclosed quantities appearing in the transport equations for inhomogeneous turbulent mixing of multiple reacting scalars at high Reynolds numbers. 

The one-point scalar statistics used in engineering calculations of high-Reynolds-number turbulent mixing of reacting scalars is summarized in Table 3.3 along with the unclosed terms that appear in their transport equations. In Chapter 4, we will discuss methods for modeling the unclosed terms in the RANS transport equations. 

This chapter is devoted to methods for describing the turbulent transport of passive scalars. The basic transport equations resulting from Reynolds averaging have been derived in earlier chapters and contain unclosed terms that must be modeled. Thus the available models for these terms are the primary focus of this chapter. However, to begin the discussion, we first review transport models based on the direct numerical simulation of the Navier-Stokes equation, and other models that do not require one-point closures. The presentation of turbulent transport models in this chapter is not intended to be comprehensive. Instead, the emphasis is on the differences between particular classes of models, and how they relate to models for turbulent reacting flow. A more detailed discussion of turbulent-flow models can be found in Pope (2000). For practical advice on choosing appropriate models for particular flows, the reader may wish to consult Wilcox (1993). 

Note that the right-hand side of this expression is an E x I null matrix, and thus element conservation must hold for any choice of e e l,E and i e 1Moreover, since the element matrix is constant, (5.10) can be applied to the scalar transport equation ((1.28), p. 16) in order to eliminate the chemical source term in at least E of the K equations.9 The chemically reacting flow problem can thus be described by only K - E transport equations for the chemically reacting scalars, and E transport equations for non-reacting (conserved) scalars.10... 

In this case, if the boundary and initial conditions allow it, either ej or c can be used to define the mixture fraction. The number of conserved scalar transport equations that must be solved then reduces to one. In general, depending on the initial conditions, it may be possible to reduce the number of conserved scalar transport equations that must be solved to min(Mi, M2) where M = K - Nr and M2 = number of feed streams - 1. In many practical applications of turbulent reacting flows, M =E and M2 = 1, and one can assume that the molecular-diffusion coefficients are equal thus, only one conserved scalar transport equation (i.e., the mixture fraction) is required to describe the flow. 

Note that Nr = 2. Thus, by applying an appropriate linear transformation, it should be possible to rewrite the scalar transport equation in terms of two reacting and two conserved scalars. 

For the more general case of non-isothermal systems, the S VD of Y can still be used to partition the chemical species into reacting and conserved sub-spaces. Thus, in addition to the dependence on c, the transformed chemical source term for the chemical species, S, will also depend on /. The non-zero chemical source term for the temperature,, SY, must also be rewritten in terms of c in the transport equation for temperature. 

The interest in reformulating the conserved-variable scalars in terms of the mixture-fraction vector lies in the fact that relatively simple forms for the mixture-fraction PDF can be employed to describe the reacting scalars. However, if < /Vmf, then the incentive is greatly diminished since more mixture-fraction-component transport equations (Nmf) would have to be solved than conserved-variable-scalar transport equations (/V, << ). We will thus assume that N m = Nmf and seek to define the mixture-fraction vector only for this case. Nonetheless, in order for the mixture-fraction PDF method to be applicable to the reacting scalars, they must form a linear mixture defined in terms of the components of the mixture-fraction vector. In some cases, the existence of linear mixtures is evident from the initial/inlet conditions however, this need not always be the case. Thus, in this section, a general method for defining the mixture-fraction vector in terms of a linear-mixture basis for arbitrary initial/inlet conditions is developed. 

Having demonstrated the existence of a mixture-fraction vector for certain turbulent reacting flows, we can now turn to the question of how to treat the reacting scalars in the equilibrium-chemistry limit for such flows. Applying the linear transformation given in (5.107), the reaction-progress-vector transport equation becomes... 

The reduction of the turbulent-reacting-flow problem to a turbulent-scalar-mixing problem represents a significant computational simplification. However, at high Reynolds numbers, the direct numerical simulation (DNS) of (5.100) is still intractable.86 Instead, for most practical applications, the Reynolds-averaged transport equation developed in... 

Chapter 3 will be employed. Thus, in lieu of (x, t), only the mixture-fraction means ( ) and covariances ( , F) (/, j e 1,..., Nm() will be available. Given this information, we would then like to compute the reacting-scalar means and covariances (require additional information about the mixture-fraction PDF. A similar problem arises when a large-eddy simulation (LES) of the mixture-fraction vector is employed. In this case, the resolved-scale mixture-fraction vector (x, t) is known, but the sub-grid-scale (SGS) fluctuations are not resolved. Instead, a transport equation for the SGS mixture-fraction covariance can be solved, but information about the SGS mixture-fraction PDF is still required to compute the resolved-scale reacting-scalar fields. 

In the equilibrium-chemistry limit, the turbulent-reacting-flow problem thus reduces to solving the Reynolds-averaged transport equations for the mixture-fraction mean and variance. Furthermore, if the mixture-fraction field is found from LES, the same chemical lookup tables can be employed to find the SGS reacting-scalar means and covariances simply by setting x equal to the resolved-scale mixture fraction and x2 equal to the SGS mixture-fraction variance.88... 

Note that the reaction-progress variable is defined such that 0 < Y < 1. However, unlike the mixture fraction, its value will depend on the reaction rate k = /> Bo. The solution to the reacting-flow problem then reduces to solving two transport equations ... 

The solution to the reacting-flow problem then reduces to solving three transport equations ... 

Of all of the methods reviewed thus far in this book, only DNS and the linear-eddy model require no closure for the molecular-diffusion term or the chemical source term in the scalar transport equation. However, we have seen that both methods are computationally expensive for three-dimensional inhomogeneous flows of practical interest. For all of the other methods, closures are needed for either scalar mixing or the chemical source term. For example, classical micromixing models treat chemical reactions exactly, but the fluid dynamics are overly simplified. The extension to multi-scalar presumed PDFs comes the closest to providing a flexible model for inhomogeneous turbulent reacting flows. Nevertheless, the presumed form of the joint scalar PDF in terms of a finite collection of delta functions may be inadequate for complex chemistry. The next step - computing the shape of the joint scalar PDF from its transport equation - comprises transported PDF methods and is discussed in detail in the next chapter. Some of the properties of transported PDF methods are listed here. 

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