10. Summary and Concluding Remarks

Excerpt

Almost every chemical process includes many reaction steps. This means that the reactants will first produce intermediates, which will then be involved in further reactions leading to the final products. Frequently, the final products of the chemical process appear only after several hundreds or thousands of different reaction steps. The products may include those that are desired (e.g. yields of valuable chemicals or energy) and those that are unwanted, such as pollutants. If the stoichiometric equations and the rates of each reaction step are known, then the chemical process can in principle be controlled. In industrial applications this means that the composition of the reacting mixture and the conditions of the reaction process can be selected so that the process operates as efficiently as possible and has low environmental impact. Simulations of detailed reaction mechanisms can therefore be extremely useful within the design phase of new equipment or for the development and control of existing equipment. If a model is accurate and robust, and can be simulated efficiently, then it can be used in place of expensive experiments for process design. Within the book we have tried to address methods that can be used to assess and improve the robustness of kinetic mechanisms, as well as to reduce their impact on the simulation time of models of coupled chemical and physical processes. The aim of all of these methods is to improve the utility of kinetic mechanisms for a range of applications in the real world. …