NKEB13016U Molecular Dynamics and Chemical Kinetics (KemiReak)
BSc Programme in Chemistry
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.
After completing the course the student should be able to:
- 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.
- 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.
- 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.
The students need a personal pc in order to do the reports.
- 7,5 ECTS
- Type of assessment
- Written assignmentOral examination, 20 min without preparationThe 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.
- All aids allowed
- Marking scale
- 7-point grading scale
- Censorship form
- No external censorship
Several internal examiners
Oral exam (20 minutes). The student can resubmit the reports, but they must be resubmitted the day before the oral exam.
Criteria for exam assesment
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).
- Theory exercises
- Project work