Integrating techno-economic aspects for a sustainable design of chemical reactors

In the framework of energy transition and reduction of impacts of human activities on the environment, the need for more sustainable processes has significantly changed industrial processes and production systems. Besides, in some cases, the process intensification has promoted the migration from discontinuous to continuous production. These modifications lead to new concerns in terms of safety as well as possible deviations in chemical kinetics with detrimental effects on the profitability of the industrial plant. For these reasons, the focus of the present work concerned the study of the thermo-chemical behavior of complex mixtures under reactor conditions. To this aim, several approaches were implemented. Firstly, bibliographic research aimed at the identification of a short list containing the most critical processes was carried out. At this stage, the operative conditions, possible reactor configurations, catalyst formulations and kinetic parameters were also gathered as boundary conditions. The obtained data were considered as inputs to model the chemical behavior within chemical reactors. The classical energy and mass balances were solved numerically to obtain temperature and concentration profiles. Then, a procedure based on the quick, fair, and safe (QFS) paradigm for equipment design and process conditions identification was established. The results demonstrate that the proposed algorithm can generate a credible basic design of a chemical reactor that works under safe operating conditions. Both the design and the operating conditions were consistent with all the constraints imposed by the self-heating theory and the parametric sensitivity analysis, validating the developed procedure. Considering the inclusion of technical, economic, and safety aspects, the resulting outcome can be also intended as a tool for a preliminary assessment of the sustainability of potential operative conditions in alternative industrial processes.