Reactor modeling and simulation

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. 

De Groote AM, Proment GF (1995). Reactor Modeling and Simulation in Synthesis Gas Production. Reviews in Chemical Engineering 11(2) 145-183. 

Therefore, we use POLYMATH to solve some examples in this textbook. With POLYMATH one simply enters all equations and the corresponding parameter values into the computer with the initial (rather, boundary) conditions and they are solved and displayed on the screen. It is usually easier to leave the mole balances, rate laws, and concentrations as separate equations rather than combining them into a single equation to obtain an analytical solution of the problem. The basic procedure for reactor modeling and simulation is shown in Figure 13-26. 

By this chapter, the author does not pretend to run out a so wide topic as reactor modeling and simulation but he wants only to give to readers the basis for a further and deeper study. 

The main objective of this chapter is to serve as an updated overview of the HDT process. The chapter covers general aspects such as chemistry, reaction kinetics, and thermodynamics, but it also presents more process-oriented topics including process variables, reactor characteristics, and reactor modeling and simulation. 

Dehkordi, A.M., Savari, C. and Ghasemi, M. (2011) Steam reforming of methane in a tapered membrane-assisted fluidized bed reactor Modeling and simulation. International Journal of Hydrogen Energy, 36, 490-504. 

De Groote AM, Froment GF (1995) Reactor modeling and simulation in synthesis gas production. Rev Chem Eng 11(2) 145-183... 

In practical applications, gas-surface etching reactions are carried out in plasma reactors over the approximate pressure range 10 -1 Torr, and deposition reactions are carried out by molecular beam epitaxy (MBE) in ultrahigh vacuum (UHV below 10 Torr) or by chemical vapour deposition (CVD) in the approximate range 10 -10 Torr. These applied processes can be quite complex, and key individual reaction rate constants are needed as input for modelling and simulation studies—and ultimately for optimization—of the overall processes. 

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