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Course module: NWI-MOL059
NWI-MOL059
Statistical Thermodynamics
Course infoSchedule
Course moduleNWI-MOL059
Credits (ECTS)6
CategoryBA (Bachelor)
Language of instructionDutch
Offered byRadboud University; Faculty of Science; Moleculaire Wetenschappen;
Lecturer(s)
Coordinator
prof. dr. H.M. Cuppen
Other course modules lecturer
Lecturer
prof. dr. H.M. Cuppen
Other course modules lecturer
Contactperson for the course
prof. dr. H.M. Cuppen
Other course modules lecturer
Academic year2016
Period
KW2  (07/11/2016 to 29/01/2017)
Starting block
KW2
Course mode
full-time
Remarks-
Registration using OSIRISYes
Course open to students from other facultiesYes
Pre-registrationNo
Waiting listNo
Placement procedure-
Aims

At the end of the course you are able to

  • construct and interpret expressions for microcanonical, canonical and grand canonical partition functions for ideal gas systems
  • apply these partition functions to obtain thermodynamic quantities such as energy, free energy and heat capacity
  • work with the Boltzmann, Bose-Einstein, and Fermi-Dirac distribution functions to determine the occupancy of energy levels for non-interacting systems
  • produce equilibrium and rate constants for reactions in the gas phase based on the molar partition functions
  • describe the basic concepts behind Monte Carlo simulations to determine thermodynamic quantities for non-ideal systems
  • discuss the origin of the virial coefficients in the virial expansion of the pressure for non-ideal gasses
Content

The course will provide the physico-chemical basis behind thermodynamics by making the connection between the microscopic and macroscopic properties of a system.
Statistical thermodynamics uses the energy states of the molecules in a system, either from quantum mechanics of from experiments, to calculate the macroscopic thermodynamic quantities of the system.
The central role of the Boltzmann distribution and of the partition function will be treated in detail. For a number of relatively simple systems the explicit calculations will be carried out.
Part of these applications of statistical thermodynamics will be treated in the computer tutorials in which physico-chemical processes will be simulated.

Literature

• P.W. Atkins & Julio De Paula, Physical chemistry, ed. 7-10; recommended

• Syllabus; recommended
Teaching formats

• 14 hours computer course
• 26 hours lecture
• 24 hours problem session
• 104 hours individual study period
Additional comments
The course closes with a written exam. Two computer courses should be complete satifactory. Graphical Calculators are prohibited during the exam.
Topics
• Energy states of molecules
• Occupation probability
• Boltzmann equation
• Partition function
• Thermodynamics from partition functions
• Applications
• Computer simulations
Test information
Written test and in addition, the computer commands with a sufficient are appreciated. During the exam one may not use graphical calculators.
Prerequisites
Thermodynamics (NWI-MOL017)This is a course in the theme 'Functionality'.
Required materials
Book
P.W. Atkins & Julio De Paula, Physical chemistry, ed. 7-10
Recommended materials
Syllabus
Syllabus of the course
Instructional modes
Lecture

Practical computer training

Tutorial

Zelfstudie

Tests
Tentamen
Test weight1
OpportunitiesBlock KW2, Block KW3

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Kies de Nederlandse taal