Université Lyon 1
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Accueil  >>  Master  >>  Chimie  >>  Synthesis, catalysis and sustainable chemistry  >>  Optimizing catalytic processes: A multi-scale approach
  • Domaine : Masters du domaine SCIENCES, TECHNOLOGIES, SANTE
  • Diplôme : Master
  • Mention : Chimie
  • Parcours : Synthesis, catalysis and sustainable chemistry
  • Unité d'enseignement : Optimizing catalytic processes: A multi-scale approach
Nombre de crédits de l'UE : 3
Code APOGEE : CHM2244M
UE Obligatoire pour ce parcours
UE valable pour le semestre 3 de ce parcours
    Responsabilité de l'UE :
FONGARLAND PASCAL
 pascal.fongarlanduniv-lyon1.fr
04.72.43.17.57
    Type d'enseignement
Nb heures *
Cours Magistraux (CM)
18 h
Travaux Dirigés (TD)
0 h
Travaux Pratiques (TP)
0 h
Total du volume horaire
18 h

* Ces horaires sont donnés à titre indicatif.

    Conditions d'accès à l'UE :
First year graduate level courses in physical chemistry and catalysis
    Programme - Contenu de l'UE :

 Course objectives:

The course objective is to provide an overview of different strategies for the optimization of a catalytic process,

covering from the molecular level to the reactor as a multi-scale approach. Students will discover that chemical

optimization is not related only to a reactivity issue at the molecular level, but also to several others factors

(competition between reaction and mass transfer diffusion, impact of reactor configuration, thermodynamics … ). Some

methodological tools coming from quantum chemistry, physical chemistry, and chemical engineering will be presented

and used by the students. At the end, we will see how this multi-scale approach is used to optimize selectivity and

productivity of a catalytic process, and finally the concept of process intensification.

For the molecular scale, the aim is to present a modern quantum interpretation of chemical reactivity and selectivity.

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.

    Compétences acquises :
Méthodologiques :

 Acquired Skills: a knowledge of modern description of chemical reactivity with the help of conceptual DFT, a

knowledge of methodology to compute kinetic constant using different scales, a knowledge relative to performance of

ideal reactors, a knowledge of the coupling between chemical reaction and molecular diffusion, a knowledge of a

multi-scale approach to optimize a catalytic reaction.



Techniques :
n/a
    Modalités de contrôle des connaissances et Compétences 2020-2021:
TypeLibelléNatureCoef. 
CTContrôle TerminalCT : Catalytic processesEcrit session 1 / Ecrit session 23
    Liste des autres Parcours / Spécialité / Filière / Option utilisant cette UE :
Date de la dernière mise-à-jour : 31/08/2017
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