• 096117 - APPLIED CHEMICAL KINETICS

The goal of the course is to enable students to understand the basic principles of chemical kinetics and to apply them to build kinetic mechanisms and interpret the results of kinetic simulations.

Lectures will allow the students to:

• Understand the basic concepts of chemical kinetics
• Learn the procedure to follow to build a kinetic mechanism
• Learn how to analyze the results of a kinetic simulations
• Understand the physical meaning of a rate constant

The practicals will allow students to:

• evaluate rate constants using the kinetic theory of gases
• build and interpret simple kinetic mechanism, both for homogeneous and heterogeneous reactions
• evaluate rate constants using transition state theory

• Definitions concerning reaction rates and kinetic constants. Temperature and pressure dependence of kinetic constants. Principle of detailed balance. Basic concepts on Potential Energy Surfaces.
• Structure of reacting systems: consecutive reactions, simultaneous reactions, complex reactions. Radical reaction mechanisms. Pseudo steady state and rate determining step approximations.
• Physical and chemical adsorption. Surface reactions. Mechanism of catalytic and non catalytic reactions.
• Kinetic theory of gases. Maxwell velocity distribution function. Collision probability and kinetic reaction theory. Mean free path and collisional frequency.
• Statistical thermodynamics and quantum mechanics. Postulates of quantum mechanics. Time independent Schrödinger equation. Definition of microstate, microcanonic ensemble, macrocanonic ensemble. Partition function for an ideal gas. Molecular partition function.
• Transition state theory, variational TST and their applications.
• kinetic of reactions in solution. Solvent effects. Bronsted-Bjerrum theory.
• Experimental determination of kinetic data.

Practicals will be given in parallel to the course. The objective of practicals is to help students in applying the approaches and principles introduced during the lectures. Particular attention will be given to learning how to apply the theoretical methodologies explained during the lectures to determine parameters, such as rate constant, of interest for practical applications.

Students are required to know the basic principles of chemical engineering, such as how to write mass and energy balances, as well as thermodynamics.

The Exam will be partly written and partly oral. In the written part, which is preliminary to the oral exam, the student will be asked to solve some exercises related to the estimation of rate constants, construction of a kinetic mechanism, or analysis of a kinetic simulation.

The colloquium will concern what has been explained during the lectures. Any argument that has been treated may be a subject of questions, which may concern for example the concepts that were introduced, or the mathematical approach used to derive the relevant laws. The purpose of the colloquium is to test the level of understanding of the concepts that were explained during the classes