Scalar vectors mixture-fraction

The example reactions considered in this section all have the property that the number of reactions is less than or equal to the number of chemical species. Thus, they are examples of so-called simple chemistry (Fox, 2003) for which it is always possible to rewrite the transport equations in terms of the mixture fraction and a set of reaction-progress variables where each reaction-progress variablereaction-progress variable —> depends on only one reaction. For chemical mechanisms where the number of reactions is larger than the number of species, it is still possible to decompose the concentration vector into three subspaces (i) conserved-constant scalars (whose values are null everywhere), (ii) a mixture-fraction vector, and (iii) a reaction-progress vector. Nevertheless, most commercial CFD codes do not use such decompositions and, instead, solve directly for the mass fractions of the chemical species. We will thus look next at methods for treating detailed chemistry expressed in terms of a set of elementary reaction steps, a thermodynamic database for the species, and chemical rate expressions for each reaction step (Fox, 2003). 

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. 

Note that thus far the reacting-scalar vector tpt has not been altered by the mixture-fraction transformation. However, if a linear-mixture basis exists, it is possible to transform the reacting-scalar vector into a new vector whose initial and inlet conditions are null ip = 0 for all i e 0,..., A7m. In terms of the mixture-fraction vector, the linear transformation can be expressed as... 

Note that the reaction-progress vector in the first column is non-zero. Thus, as we suspected, the mixture-fraction basis is not a linear-mixture basis. The same conclusion will be drawn for all other mixture-fraction bases found starting from (5.118). For these initial and inlet conditions, a two-component mixture-fraction vector can be found however, it is of no practical interest since the number of conserved-variable scalars is equal to Nq,m = 1 (k e 0, 1, 2). In conclusion, although the mixture fraction can be defined for the... 

The fact that no two-component mixture-fraction vector exists does not, however, change the fact that the flow can be described by two conserved scalars. 

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... 

Thus, in the equilibrium-chemistry limit, the reacting scalars depend on space and time only through the mixture-fraction vector ... 

Note that the numerical simulation of the turbulent reacting flow is now greatly simplified. Indeed, the only partial-differential equation (PDE) that must be solved is (5.100) for the mixture-fraction vector, which involves no chemical source term Moreover, (5.151) is an initial-value problem that depends only on the inlet and initial conditions and is parameterized by the mixture-fraction vector it can thus be solved independently of (5.100), e.g., in a pre(post)-processing stage of the flow calculation. For a given value of , the reacting scalars can then be stored in a chemical lookup table, as illustrated in Fig. 5.10. 

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. 

For fast equilibrium chemistry (Section 5.4), an equilibrium assumption allowed us to write the concentration of all chemical species in terms of the mixture-fraction vector c(x, t) = ceq( (x, 0). For a turbulent flow, it is important to note that the local micromixing rate (i.e., the instantaneous scalar dissipation rate) is a random variable. Thus, while the chemistry may be fast relative to the mean micromixing rate, at some points in a turbulent flow the instantaneous micromixing rate may be fast compared with the chemistry. This is made all the more important by the fact that fast reactions often take place in thin reaction-diffusion zones whose size may be smaller than the Kolmogorov scale. Hence, the local strain rate (micromixing rate) seen by the reaction surface may be as high as the local Kolmogorov-scale strain rate. 

The scalar mean conditioned on the mixture-fraction vector can be denoted by... 

By definition, the unconditional scalar means can be found from Q(C x, t) and the mixture-fraction-vector PDF ... 

For a non-premixed homogeneous flow, the initial conditions for (5.299) will usually be trivial Q(C 0 = 0. Given the chemical kinetics and the conditional scalar dissipation rate, (5.299) can thus be solved to find ((pip 0- The unconditional means (y>rp) are then found by averaging with respect to the mixture-fraction PDF. All applications reported to date have dealt with the simplest case where the mixture-fraction vector has only one component. For this case, (5.299) reduces to a simple boundary-value problem that can be easily solved using standard numerical routines. However, as discussed next, even for this simple case care must be taken in choosing the conditional scalar dissipation rate. 

Multi-environment presumed PDF models are generally not recommended for homogeneous flows with uniform mean gradients. Indeed, their proper formulation will require the existence of a mixture-fraction vector that, by definition, cannot generate a uniform mean scalar gradient in a homogeneous flow. 

There are very few examples of scalar-mixing cases for which an explicit form for (e, 0) can be found using the known constraints. One of these is multi-stream mixing of inert scalars with equal molecular diffusivity. Indeed, for bounded scalars that can be transformed to a mixture-fraction vector, a shape matrix can be generated by using the surface normal vector n( ) mentioned above for property (ii). For the mixture-fraction vector, the faces of the allowable region are hyperplanes, and the surface normal vectors are particularly simple. For example, a two-dimensional mixture-fraction vector has three surface normal vectors ... 

Applying the same procedure to higher-dimensional mixture-fraction vectors yields expressions of the same form as (6.130). Note also that for any set of bounded scalars that can be linearly transformed to a mixture-fraction vector, (6.115) can be used to find the corresponding joint conditional scalar dissipation rate matrix starting from (e% C). 

As shown in Chapter 5, the composition vector can be decomposed into a reaction-progress vector tp and the mixture-fraction vector. Here we will denote the reacting scalars by [Pg.303]

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