Chemical process dynamics: from molecular scale to industrial scale

1. Chemical process dynamics: from molecular scale to industrial scale Combining spectroscopy and transient dynamics technology, we can identify and quantify the active sites of catalytic reaction and the corresponding turnover frequency. The ab initio calculated rate coefficients combined with the network generated code allow the so-called fretting mechanics model to include all the relevant basic steps of the complex reaction network. Computational fluid dynamics (CFD) considers the scale dependent transmission of mass, energy and momentum, which makes it possible to design industrial processes based on this characteristic chemical dynamics. These theoretical and experimental results cannot replace the insights provided by analyzing the catalytic cycle from a limited number of steps with kinetic significance. We analyze the kinetics of a single path reaction represented by a closed sequence of two steps. We discussed some examples of chemical cycle processes, which provide the possibility of performing closed sequence steps under different conditions compared with catalytic technology. The understanding and modeling of chemical reaction dynamics is the key to the success of any research and innovation efforts in chemical engineering. When boudart described chemical kinetics as a quantitative formula of chemical reaction activity in his textbook chemical process dynamics (1968), he can cover chain reactions in addition to enzyme catalysis, homogeneous catalysis and heterogeneous catalysis, as well as applications in combustion, polymerization and industrial catalysis. The latter allows him to introduce the reader to the basics of chemical reactor design, especially the influence of the interaction between chemical steps from reactants to products, on the one hand, and physical transport on the other. The development of this field is like this. He co authored a textbook in 1982, which is limited to heterogeneous catalytic reactions. But even so, there are still several aspects that cannot be covered: characterization under the conditions as close to the occurrence of catalytic reaction as possible through spectral technology, so-called fretting mechanics modeling, and multi-scale modeling of heterogeneous catalysis, and so on. Given the nature of this virtual special problem, we will not try to provide a comprehensive status quo. The problem is each of these technologies, but to provide a personal point of view. We will show that once the basic reaction family controlling catalytic chemistry is determined, complex reaction networks can be "automatically" generated, and how ab initio computing technology allows the determination of the corresponding rate coefficients. Computational fluid dynamics (CFD) includes mass, heat and momentum transfer, so it can amplify and optimize catalytic chemistry and accelerate innovation. However, this interpretation of "Royal voice" from molecular to industrial scale can be

2. generalized from a combination of specific observations. Even a very complex reaction network can master its basic characteristics according to the two-step reaction mechanism. We will discuss the concepts not introduced by boudart: structural sensitivity, two-step mechanism, quasi steady state approximation (qssa), catalytic cycle. We will discuss emerging technologies that allow in principle to transcend qssa and the constraints imposed by a unique and stable set of conditions in the catalytic cycle. The potential to regulate process conditions or the energy state of the catalyst will be noted. Finally, we will discuss the so-called chemical cycle as an alternative to classical catalytic processes in the context of these concepts, and illustrate its potential advantages through examples in the field of carbon capture and utilization. However, let's first review some aspects of the definition and determination of the rate of heterogeneous catalytic reaction, highlighting Budapest's contribution. Measuring these rates according to the number of active sites, expressed in turnover frequency, is a preferred choice, because it corresponds to the number of catalytic cycles per unit time. However, this requires the correct characterization of active sites and the method of calculating active sites using the concept of structural sensitivity.