Kinetics of Chemical Reactions

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Kinetics of Chemical Reactions posted by member7_php on 2/15/2009

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Abstract/Syllabus

Courseware/Lectures

Test/Tutorials

Kinetics of Chemical Reactions

Spring 2003

A model of the surface of a turbulent premixed laboratory methane flame. (Image courtesy of the Center for Computational Sciences and Engineering at the Lawrence Berkeley National Laboratory.)

Course Highlights

This course features lecture notes with extensive text plus supplemental readings on computer modeling.

Course Description

This course deals with the experimental and theoretical aspects of chemical reaction kinetics, including transition-state theories, molecular beam scattering, classical techniques, quantum and statistical mechanical estimation of rate constants, pressure-dependence and chemical activation, modeling complex reacting mixtures, and uncertainty/sensitivity analyses. Reactions in the gas phase, liquid phase, and on surfaces are discussed with examples drawn from atmospheric, combustion, industrial, catalytic, and biological chemistry.

Technical Requirements

CHEMKIN® software is required to complete some of the assignments in this course. Gaussian software is required to complete some of the assignments in this course.

*Some translations represent previous versions of courses.

Syllabus

Text

Steinfeld, J. I., J. J. Francisco, and W. L. Hase. Chemical Kinetics and Dynamics. Upper Saddle River, N.J.: Prentice-Hall, 1998. ISBN: 9780137371235.

This text will be supplemented by journal articles and other handouts.

Prerequisites

5.62 or 10.37 or 10.65.

Course Project

By Session #14, you must decide upon a project, in consultation with one of the professors. The project will represent a significant part of your grade for this course, and is one of the best learning opportunities. It is acceptable to work in groups of 2 or 3, 2 is preferred. If you have an idea for a project and would like some others to work with you on it, please let us know and we will help you to find some partners.

Calendar

LEC #	TOPICS	KEY DATES
1-4	Elementary Kinetics Introduction Elementary Steps, Steady State Approximation, Transform Methods Numerical Solution of Differential Equations Use of CHEMKIN® and Similar Software Equilibrium Literature Sources of Thermo, Kinetics	Problem set 1 due in session 3
5-8	Experimental Kinetics Experimental Techniques Signal-to-noise Estimation Dynamic Range Data Analysis	Problem set 2 due in session 7
9	Review of Thermodynamics and Statistical Mechanics	Problem set 3 due
10	In Class Exam
11-14	Reaction Rate Theory Potential Energy Surfaces Introduction to Quantum Chemistry Reaction Paths Transition State Theory RRKM Theory Relation to Quantum Scattering Pressure Dependence: Fall-off, Chemical-activation	Choose and review topics for semester project
15-16	Heterogeneous Reactions	Problem set 4 due in session 15
17-18	Practical Methods for Predicting Kinetics and Thermodynamics Functional Groups Group Additivity, Reaction Families
19-22	Handling Large Kinetic Models Sensitivity Analysis, Uncertainty Propagation Kinetic Model Reduction Range of Validity of Kinetic Models Computer Construction of Chemical Kinetic Models Example: Atmospheric Chemistry Models	Problem set 5 due in session 21
23-24	Reactions in Solution Liquid Phase Reactions Solvent Effects
25-26	Catalysis Homogeneous and Heterogeneous Catalysis Catalysis by Acids/Bases, Enzymes, Organometallics, Metals, Oxides
27-28	Presentation and Review of Semester Projects

Readings

Reference Books and Other Publications

General Texts

Steinfeld, J. I., J. J. Francisco, and W. L. Hase. Chemical Kinetics and Dynamics. Upper Saddle River, N.J.: Prentice-Hall, 1998. ISBN: 9780137371235.

Group Additivity

Benson, S. W. Thermochemical Kinetics; Methods for the Estimation of Thermochemical Data and Rate Parameters. 2nd ed. New York: Wiley, 1976. ISBN: 9780471067818.

Unimolecular Reactions, RRKM Rate Theory, Pressure Dependence

Gilbert, Robert G., and Sean C. Smith. Theory of Unimolecular and Recombination Reactions. Malden MA: Blackwell Science, 1990. ISBN: 9780632027491.

Holbrook, Kenneth A., Michael J. Pilling, and Struan H. Robertson. Unimolecular Reactions. 2nd ed. New York: Wiley, 1996. ISBN: 9780471922681.

Baer, Tomas, and William L. Hase. Unimolecular Reaction Dynamics: Theory and Experiments. International Series of Monographs on Chemistry, 31. New York: Oxford University Press, 1996. ISBN: 9780195074949.

Forst, Wendell. Theory of Unimolecular Reactions. New York: Academic Press, 1974. ISBN: 9780122623509.

Kinetics of Important Systems

See the series: Comprehensive Chemical Kinetics, published by Elsevier.
For example, volume 35 in the series is: Pilling, M. J., ed. Low-temperature Combustion and Autoignition. New York: Elsevier, 1997. ISBN: 9780444824851.

Reference Papers and Articles

Canonical and Microcanonical Rate Constants

Miller, W. H. "Direct and Correct Calculation of Canonical and Microcanonical Rate Constants for Chemical Reactions." J. Phys. Chem. A. 102 (1998): 793-806.

Internal Rotors

Knayazev, V. D., and W. Tsang. "Non-harmonic Degrees of Freedom: Densities of State and Thermodynamic Functions." J. Phys. Chem. 102 (1988): 9167-9176.

McClurg, R. B., R. C. Flaga, and W. A. Goddard. "The Hindered Rotor Density-of-States Interpolation Function." J. Chem. Phys. 16 (1997): 6675-6680.

Supplemental Readings

Hints on Quantum Chemistry

Indistinguishable Particles

Sample Signal to Noise Calculation