KFC/STD Statistical Thermodynamics
Lecturers: Michal Otyepka, František Karlický
Lecture: 2 hours/week
Credits: 2
Winter semester
Form of course completion: exam
First part of the lectures is focused on postulates of the statistical thermodynamics, statistical ensembles, the importance of the partition function, and calculations of thermodynamic variables from partition functions. Second part contains description of matter forms in terms of statistical thermodynamics: ideal and real gas, liquid and ideal crystal. Next, the lectures focus on adsorption processes and chemical applications of the statistical thermodynamics. Finally, the course deals with the current calculations of the thermodynamic quantities based on computer simulations.
- Introduction, axioms, basic concepts and relations of classical (phenomenological) thermodynamics.
- Statistical ensembles, fundamental postulates of statistical thermodynamics, microstates, probability of the microstate for microcanonical and canonical ensemble.
- Identical particles, Maxwell-Boltzmann, Fermi-Dirac, and Bose-Einstein statistics.
- Partition function and thermodynamic quantities, Boltzmann relation for entropy, fluctuations.
- Ideal gas, its partition function, contributions from translation, vibrational, rotational and electronic motion.
- Ideal crystal, Einstein theory, Debye theory, phonons, electron gas.
- Intermolecular forces, nature of the interactions, pair and many-body potentials.
- Real gas, configuration partition function, virial equation and calculation of virial coefficients.
- Liquids, structure, pair distribution function, Van der Waals equation, cell theories, perturbation theory, and theory of integral equations.
- Adsorption processes, Langmuir isotherm, BET isotherm, gas-surface interactions.
- Chemical applications of the statistical thermodynamics, chemical kinetics, chemical equilibrium.
- Computational chemistry and statistical thermodynamics, molecular dynamics method, Monte Carlo method.
