Course objectives:
The course objective is to provide an overview of different strategies for optmizing a catalytic process. It covers a wide range of methodologies starting at the atomic and molecular level and scaling up to the reactor, following a multi-scale approach. Students will discover that chemical optimization is not only related to reactivities issue at the molecular level, but that several others factors can also enter the picture as for instance competition between reaction and mass transfer diffusion, impact of reactor configuration, thermodynamics and so forth....
Methodological tools coming from quantum chemistry, physical chemistry, and chemical engineering will be presented and used by the students. At the end, They will see how this multi-scale approach is used to optimize selectivity and productivity of a catalytic process, and eventually the concept of process intensification.
For the molecular scale, the aim is to present a modern quantum interpretation of chemical reactivity and selectivity. The two main methods for computing the Potential Energy surface will be presented (force fields and ab initio). The main algorithms aiming at the exploration of the PES will be shown. Modern ways of rationalization of chemical and selectivity (interpretative methods) will be described. The introduced concepts are easily understandable for chemists and only necessitate a basic knowledge of quantum chemistry. This part will include:
1) Framework of Density Functional Theory and basis of Conceptual DFT
2) Global Descriptors for Chemical Reactivity
3) Local Descriptors for Chemical Selectivity
Concerning the macro scale, we will first present how to represent the kinetic of chemical reaction without and with a catalyst. Different methodology to estimate the kinetic parameters will be proposed including theory kinetic of gases, thermodynamic and related to the first part of the course, ab-initio computation. Concepts of active sites in heterogeneous catalyst will allows to better understand the relation observed between catalyst structure and reactivity. In a second step, some elementary basis will be given on chemical reactors (continuous plug flow or agitated reactor, batch vs continuous reactor) easily understandable for chemists and their impacts on the products yield or the reactor volume required to attain a given conversion. The concept of apparent rate will be provided and let us introduced the influence that can have some physical phenomena like mass transfer on the chemical process performances. Students will be able to perform simple calculations in order to scale simply an operational unit.
