An integrated approach to modelling of chemical transformations in chemical reactors
نویسندگان
چکیده
An integrated approach to the modelling of chemical reactors, particularly catalytic ones is presented. The modelling approach starts from quantum-chemical calculations, mechanistic hypothesis, derivation of kinetic expressions in order to achieve an appropriate kinetic model. The model parameters are determined by regression analysis and the complex behaviour of fixed bed reactors, including catalyst deactivation is described in an adequate manner. A general flowsheet for the procedure is proposed.
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