Preprint Review Version 1 This version not peer reviewed

Kinetic Modelling at the Basis of Process Simulation for Heterogeneous Catalytic Process Design

Version 1 : Received: 21 April 2017 / Approved: 21 April 2017 / Online: 21 April 2017 (10:00:46 CEST)

A peer-reviewed article of this Preprint also exists.

Tripodi, A.; Compagnoni, M.; Martinazzo, R.; Ramis, G.; Rossetti, I. Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues. Catalysts 2017, 7, 159. Tripodi, A.; Compagnoni, M.; Martinazzo, R.; Ramis, G.; Rossetti, I. Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues. Catalysts 2017, 7, 159.

Journal reference: Catalysts 2017, 7, 159
DOI: 10.3390/catal7050159

Abstract

Process simulation represents an important tool for plant design and optimisation, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behaviour of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimisation. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and calculate thermodynamic and kinetic parameters. Different case histories support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g. ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene.

Subject Areas

process simulation; kinetic modelling; ammonia; methanol; bioethanol; steam reforming; ethylene

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