Chapter 5.4 – Process Modeling

Computational thermodynamic database combined with reaction kinetics are the ultimate tool to simulate complex multicomponent and multiphase processes. The general approach consists in breaking down the process in a series of small reactors or reaction zones, defining the inputs and outputs for each of them, specifying the connection between reactors, defining the reaction mechanisms taking place in the reactors and writing appropriate kinetic equations as a function of process parameters. This approach requires a deep understanding of the different reactions taking place during the process and provides an important tool for the analysis of plant problems. In this chapter, several ferrous and nonferrous process applications modeled with thermochemical programs will be investigated. The emphasis will be given to the method developed to model the process. Thermodynamic databases applied in Gibbs energy minimization codes combined with reaction kinetics are the ultimate tool to simulate complex multicomponent and multiphase processes. The general approach consists in breaking down the process into a series of small reactors or reaction zones, defining the inputs and outputs for each of them, specifying the connection between reactors, defining the reaction mechanisms taking place in the reactors, and writing appropriate kinetic equations as a function of process parameters. This approach requires a deep understanding of the different reactions taking place during the process, but then provides an important tool for the analysis of plant problems, the optimization of existing processes, and even the derivation of new process variants or design of completely new processes. In this chapter, several ferrous and nonferrous process applications modeled with thermochemical programs will be discussed. The emphasis will be given to the method developed to model the process.

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