Molecular Dynamics and Chemical Kinetics (KemiReak)

Course content

The purpose of the class is to connect the microscopic description of chemical reactions with macroscopic measurable quantities and to explore the processes responsible for chemical changes: molecular collisions, elementary reactions, surface phenomena, catalysis, absorption isotherms, theory of the activated complex and diffusion controlled reactions.The class covers elements from chemical kinetics of reaction in the gas phase, solution as well as on surfaces. The topics are statistical thermodynamics, transition state theory, reaction dynamics (elementary collision theory), unimolecular reaction, surface chemistry (adsorption, desorption, diffusion), reactions in solution, solvent effects on transition state theory, ion-reactions, electron-transfer reactions.

Education

BSc Programme in Chemistry

Learning outcome

After completing the course the student should be able to:

Knowledge:

  • Basic concepts of kinetics.
  • Transition state theory.
  • Elementary collision theory.
  • Unimolecular reaction theory (RRKM theory).
  • Surface reaction (adsorption/desorption, dynanics, diffusion).
  • Reaction in solution (diffusion controlled reaction, solvent effects on the rate constant, electron transfer reaction).
  • Use software for programming the temperature or energy dependent rate constant.

Skills:
 

  • Identify the rate laws based on detailed reaction mechanisms in homogeneous and heterogeneous reactions.
  • Apply chemical kinetics to calculate the rate constant of simple and complex chemical reactions.
  • Calculate rate constants for bimolecular reactions based on the transition state theory.
  • Calculate the energy or temperature dependent rate constants for unimolecular reactions using RRKM theory.

Competency:

  • Apply the theoretical knowledge and analytical skills acquired from the course to analyze the kinetics of reactions in the gas phase, solution or on the surface.
  • Analyze reaction mechanism of complex chemical reaction.
  • Evaluate procedures for computing rate constants of chemical reactions.

Students are expected to take part in a whole range of classroom activities, including lectures, presentations, discussions, and exercises. They are also required to work on homework assignments and reports outside regular classroom meetings.
The students need a personal pc in order to do the reports.

See absalon

It is expected that the students are familiar with the content of the courses MatIntroKem, KemiO, KemiU1, KemiU2, AnvMatKem, KemiBin, AnvSpek, og FysKem1.

ECTS
7,5 ECTS
Type of assessment
Written assignment
Oral examination, 15 min without preparation
The exam consists of two parts:
- 3 reports given in teachingweek 3, 5 and 7. The deadline for the submission of the reports are one week before the oral exam.
- an oral exam without prepration time.

Weight: The reports count 50% and the oral exam counts 50%

It is required that you have submitted all 3 reports. Otherwise you will be given the grade -3 for the course.
It is not necessary to pass each part of the exam.
Aid
All aids allowed
Marking scale
7-point grading scale
Censorship form
No external censorship
Several internal examiners
Criteria for exam assessment

Identify the rate laws based on the detailed reaction mechanisms in homogeneous and heterogeneous reactions.

Apply chemical kinetics to calculate the rate constant of simple and complex chemical reactions.

Calculate rate constants for bimolecular reactions based on the transition state theory.

Calculate the energy or temperature dependent rate constants for unimolecular reactions using RRKM theory.

Explain the fundamental principles and approximations in
- transition state theory
- elementary collision theory
- unimolecular reaction theory (RRKM theory)
- surface reaction (adsorption/desorption, dynanics, diffusion)
- reaction in solution (diffusion controlled reaction, solvent effects on the rate constant, electron transfer reaction).

 

 

Single subject courses (day)

  • Category
  • Hours
  • Lectures
  • 30
  • Theory exercises
  • 45
  • Project work
  • 60
  • Preparation
  • 70
  • Exam
  • 1
  • English
  • 206