Computational fluid dynamics reactor modeling using

The model species, total mass, momentum, and energy continuity equations are similar to those presented in Section 13.7 on fluidized bed reactors. Constant values of the gas and liquid phase densities, viscosities, and diffusivities were assumed, as well as constant values of the interphase mass transfer coefficient and the reaction rate coefficient. The interphase momentum transfer was modelled in terms of the Eotvos number as in Clift et al. [1978]. The Reynolds-Averaged Navier-Stokes approach was taken and a standard Computational Fluid Dynamics solver was used. In the continuous liquid phase, turbulence, that is, fluctuations in the flow field at the micro-scale, was accounted for using a standard single phase k-e model (see Chapter 12). Its applicability has been considered in detail by Sokolichin and Eigenberger [1999]. No turbulence model was used for the dispersed gas phase. Meso-scale fluctuations around the statistically stationary state occur and were explicitly calculated. This requires a transient simulation and sufficiently fine spatial and temporal grids. 

The parameters shown in Table 2.4 can be used to evaluate the performance of fuels in specific boilers, using computational fluid dynamics (CFD) modeling, recognizing that the temperatures used to calculate the kinetics (1000 C - 1700°C) were bulk reactor teriqieratures rather than particle temperatures. 

PACKED TUBULAR REACTOR MODELING AND CATALYST DESIGN USING COMPUTATIONAL FLUID DYNAMICS... 

As mentioned earlier, reformate from a fuel processor often needs addition processing to reduce the carbon monoxide levels. Researchers at the Stevens Institute of Technology are developing a microscale preferential oxidation (FrOx) reactor to decrease the carbon monoxide level in the reformate stream to below 100 ppm. As part of their research, they used advanced computational fluid dynamic modeling. 

Arana et al. have performed extensive modeling and thermal characterization experiments on their reactor design. They modeled their design consisting of two suspended SiN - tubes linked with slabs of silicon using two-dimensional computation fluid dynamics and a heat transfer model (Femlab, Comsol Inc.). The heat of reaction of the steam reforming or... 

Using these methods, the elementary reaction steps that define a fuel s overall combustion can be compiled, generating an overall combustion mechanism. Combustion simulation software, like CHEMKIN, takes as input a fuel s combustion mechanism and other system parameters, along with a reactor model, and simulates a complex combustion environment (Fig. 4). For instance, one of CHEMKIN s applications can simulate the behavior of a flame in a given fuel, providing a wealth of information about flame speed, key intermediates, and dominant reactions. Computational fluid dynamics can be combined with detailed chemical kinetic models to also be able to simulate turbulent flames and macroscopic combustion environments. 

Anthony G. Dixon, Michiel Nijemeisland, and E. Hugh Stitt, Packed Tubular Reactor Modeling and Catalyst Design Using Computational Fluid Dynamics... 

Dixon, A. G., Nijemeisland, M. and Hugh Stitt, E., Packed tubular reactor modeling and catalyst design using computational fluid dynamics, in "Advances in Chemical Engineering", Vol. 31, pp. 307-389, Elsevier, Amsterdam (2006). 

At the other extreme, it may be argued that the traditional low-dimensional models of reactors (such as the CSTR, PFR, etc.) should be abandoned in favor of the detailed models of these systems and numerical solution of the full convection-diffusion reaction (CDR) equations using computational fluid dynamics (CFD). While this approach is certainly feasible (at least for singlephase systems) due to the recent availability of computational power and tools, it may be computationally prohibitive, especially for multi-phase systems with complex chemistry. It is also not practical when design, control and optimization of the reactor or the process is of main interest. The two main drawbacks/criticisms of this approach are (i) It leads to discrete models of very high dimension that are difficult to incorporate into design and control schemes. 

For ease of fabrication and modular construction, tubular reactors are widely used in continuous processes in the chemical processing industry. Therefore, shell-and-tube membrane reactors will be adopted as the basic model geometry in this chapter. In real production situations, however, more complex geometries and flow configurations are encountered which may require three-dimensional numerical simulation of the complicated physicochemical hydrodynamics. With the advent of more powerful computers and more efficient computational fluid dynamics (CFD) codes, the solution to these complicated problems starts to become feasible. This is particularly true in view of the ongoing intensified interest in parallel computing as applied to CFD. 

Takeuchi et al. 7 reported a membrane reactor as a reaction system that provides higher productivity and lower separation cost in chemical reaction processes. In this paper, packed bed catalytic membrane reactor with palladium membrane for SMR reaction has been discussed. The numerical model consists of a full set of partial differential equations derived from conservation of mass, momentum, heat, and chemical species, respectively, with chemical kinetics and appropriate boundary conditions for the problem. The solution of this system was obtained by computational fluid dynamics (CFD). To perform CFD calculations, a commercial solver FLUENT has been used, and the selective permeation through the membrane has been modeled by user-defined functions. The CFD simulation results exhibited the flow distribution in the reactor by inserting a membrane protection tube, in addition to the temperature and concentration distribution in the axial and radial directions in the reactor, as reported in the membrane reactor numerical simulation. On the basis of the simulation results, effects of the flow distribution, concentration polarization, and mass transfer in the packed bed have been evaluated to design a membrane reactor system. 

Computational fluid dynamics based flow models were then developed to simulate flow and mixing in the loop reactor. Even here, instead of developing a single CFD model to simulate complex flows in the loop reactor (gas dispersed in liquid phase in the heater section and liquid dispersed in gas phase in the vapor space of the vapor-liquid separator), four separate flow models were developed. In the first, the bottom portion of the reactor, in which liquid is a continuous phase, was modeled using a Eulerian-Eulerian approach. Instead of actually simulating reactions in the CFD model, results obtained from the simplified reactor model were used to specify vapor generation rate along the heater. Initially some preliminary simulations were carried out for the whole reactor. However, it was noticed that the presence of the gas-liquid interface within the solution domain and inversion of the continuous phase. 

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