Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

molthermok22em

Title

Molecular thermodynamics and reaction dynamics

Usual semester

Spring

Published semester

2025/26/2

ECTS

4

Language

en

Learning outcomes

a) Knowledge - Understanding the basic statements of thermodynamics from the aspect of traditional and axiomatic thermodynamics and statistical mechanics. Knowledge of the most important results of statistical mechanics beyond classical thermodynamics. Knowledge of the basic concepts of reaction dynamics. b) Abilities - Ability to use the knowledge in other areas of chemistry if thermodynamics, reaction dynamics or related problems appear. c) Attitude - Responsive to problems present in the area of technical or scientific areas where the questions related to thermodynamics, reaction dynamics or connecting subjects (e.g. economic energy use, heating and cooling problems). d) Autonomy and responsibility - Capability to form independent opinion and cooperation with experts of other fields.

Course content

Description of interactions. State variables. The extremum principle for the entropy. Carnot cycle: ideal and real heat engines and cooling engines. The classical Hamiltonian for the system of masspoints. Phase space. Microscopic interpretation of the laws. Molecular chaos. Fractals. The microcanonical, the canonical and the isotherm-isobar ensemble. Partition function and probability density function. The molecular partition function. Derivation of the most important thermodynamic relationships and their connection to expressions of statistical mechanics. Thermodynamic potential functions and the chemical potential. Phase diagram with the van der Waals equation. Critical point. Virial equation. Mixtures and the Gibbs paradox. Fluctuations. Second derivatives. Theory of transport processes. Linear Irreversible Thermodynamics. Structure of liquids and solids. The pair-correlation function and the unit cell. The basics of reaction dynamics. Collisions and reactive collisions. Collision cross-section and reaction cross-section. The rate of chemical reactions. Collision theory. Transition state theory and its thermodynamic interpretation. The applications of transition state theory. Reaction dynamics. Experimental reaction dynamics. Potential energy surfaces. The trajectory method. Unimolecular reactions. Condensed phase reactions.

Assessment method

Oral exam. (K) 5-point grade scale.

Bibliography

Baranyai, R. Schiller ’Statisztikus mechanika vegyészeknek’ Akadémia kiadó, 2003 H.B. Callen, ’Thermodynamics and an Introduction to Thermostatistics, J.Wiley, 1985 P.W. Atkins, ’Physical Chemistry’ Oxford Univ. Press, 1990 D. A. McQuarrie ’Statistical Mechanics’ Univ.Sci.Books, 2000 D.J. Evans, G.P. Morris, ’Statistical Mechanics of Nonequilibrium Liquids’ Acad.Press, 1990 M. J. Pilling, P. W. Seakins, Reakciókinetika’ Nemzeti Tankönyvkiadó 1997. N. E. Henriksen, F. Y. Hansen ‘Theories of Molecular Reaction Dynamics’ Oxford University Press, 2008.

Programmes of the course