Lectures held by: Ernő Keszei , Room No. 148 , phone: 3722500 / extension 1904, keszei@chem.elte.hu
Place & time: Room 132 (Chemistry Building), Wednesday 14:15 to 15:45





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14  
14  
21  
28 
Wednesday February 21
It is recommended to brush up your knowledge of statistical
thermodynamics before the lecture, concerning especially the basics of
microcanonical ensemble, calculation of the molecular canonical partition
function and the calculation of the equilibrium constant from the canonical
partition function. The lecture will cover theories of elementary reactions
based on statistical physics: Collision theory, Potential Energy Surfaces (PES)
and the Transition State Theory (TST) based on the quasiequilibrium
approximation, TST based on a dynamic approximation on a PES, and quantum
dynamical simulations without invoking the BornOppenheimer approximation and
PES.
To learn: your notes, a
booklet on rate theories (or pages 125
of the
Hungarian kinetics notes), and Chapter 3 of the
Pilling book / its
Hungarian edition. A historical overview of the development of theories can
be found in Hungarian in MKL p. 368, in
English in the manuscript sent to Polanyiana.
Auxiliary material:
A presentation (in Hungarian) of statistical
thermodynamics within the course Physical Chemistry 1. The thermodynamics
textbook of H. B. Callen.
The statistical thermodynamics Chapter of the
textbook Chemical Thermodynamics.
Wednesday February 28
TST based on a dynamic approximation on a PES, and
quantum dynamical simulations without invoking the BornOppenheimer
approximation and PES. Reaction dynamics: Interaction potentials and the harpoon
mechanism. Early experimental methods: large experimental setups for molecular
beam collisions. Recent experimental setups: laser beams and their interaction
with bulk mixtures and molecular beams. Stateselective excitation and
stateselective detection.
To learn:
your notes, a
booklet on rate theories (or pages 125
of the
Hungarian kinetics notes), and Chapter 4 of the
Pilling book / its
Hungarian edition.
Wednesday March 7
Experimental methods used to study chemical
kinetics: "classical" methods, discharge flow, continuous flow and stopped flow
reactors, relaxation methods. Methods of detection: resonance fluorescence,
laser induced fluorscence, mass spectrometry. Shock tubes. Flash photolysis and
laser photolysis.
To learn: your notes, the presented
material
and Chapter 2 of the
Pilling book / its
Hungarian edition. A booklet on
elementary kinetics, where the last pages discuss pseudofirstorder
reactions in more details (or pages 3941 of the
Hungarian kinetics notes).
Wednesday March 14
Kinetics of reactions in solution: General considerations
concerning the difference between condensed phase reactions and gas phase
reactions. Electrostatic interactions of ions and dipole molecules and their
contributions to the energetics of reactions. The effect of activity on the rate
of reactions ("primary salt effect").
To learn: your notes and Chapter 6 of the
Pilling book /
its Hungarian edition.
Download the table mentioned
in the lecture.
Wednesday March 21
Guest speaker: Márton Kovács, M. Sc. student
Topics: Kinetics of reactions in solution: Timedependent rate
constants. Activation controlled and diffusion controlled reactions. Combined
effect of activation and diffusion control..
To learn: your notes and Chapter 6 of the
Pilling book / its
Hungarian edition.
Auxiliary material:
Presentation shown.
Wednesday March 28 Spring holiday
Wednesday April 4
Guest speaker: István Varga, Ph. D. student
Topics: Theories of unimolecular reactions.
To learn: Chapter 5 of the
Pilling book / its
Hungarian edition + your notes.
Auxiliary material:
the presentation shown
Wednesday April 11
Fotochemistry. Basic events in photochemical reactions. Photochemical
principles and experimental methods. Some everyday photochemical /
photobiological applications. (e. g. beer chemistry, the mechanism of suntan,
etc.)
To learn: Chapter 12 of the
Pilling book / its
Hungarian edition + your notes.
Auxiliary material:
the presentation shown.
Wednesday April 18
Femtochemistry. Experimental methods in the picosecond and femtosecond time
window.
To learn: your notes, Chapter 4 of the
Pilling book / its
Hungarian edition, and the projected material.
Auxiliary material:
The Hungarian monograph
"Femtokémia..."
is also available. The review article mentioned during the course is available
at the URL
http://arjournals.annualreviews.org/toc/physchem/57/1.
Pulsed lasers and their use in chemical kinetics
(auxiliary material in Hungarian).
Wednesday April 25
Guest speaker:
László
Wojnárovits, Professor; director of Institute of Isotopes, Hungarian Academy
of Sciences
Topics: Radiation chemistry. Thermal versus highenergy
reactions. Interaction of radiation with matter. Chemical reactions induced by
radiations. The method of pulse radiolysis. Kinetic study of shortlived
transients. Chemical background of biological damage due to radiation. Chemical
problems in nuclear energetics.
To learn: your notes, the presented material + a
small part of Sections 6.9 and 6.10 of the
Pilling book / its
Hungarian edition. For those who understand Hungarian and have a special
interest:
Wojnárovits László:
Sugárkémia (Akadémiai Kiadó, Budapest 2007) There are four materials of
Professor Wojnarovit (Akadémiai Kiadó, Budapest 2007) There are two materials
of Professor Wojnarovits available: 1st,
2nd. A former
material of Professor Schiller on
principles of radiation
chemistry.
Wednesday May 2
Guest speaker: Professor
Tamás Turányi , ELTE
Topics:
Computer models of detailed complex reaction mechanisms. Treatment of several
hundred reactions in, e.g. combustion, atmospheric chemistry or chemical
engineering processes. Propagation of errors in thermodynamic and kinetic
parameters of the reactions. Reduction of detailed mechaninsms and error
calculation for the reduced mechanism's parameters.
To learn:
Chapter 8.4 of the
Pilling book / its
Hungarian edition, the projected material
Part 1
and
Part 2 + your notes.
Auxiliary material: The complete lecture of
Professor Pilling on atmospheric chemistry:
http://garfield.chem.elte.hu/Turanyi/oktatas/Pilling.html
Wednesday May 9
Guest speaker: Brigitta Dúzs, Ph. D. student
Topics: Nonlinear chemical dynamics: oscillation, chaos and pattern
formation in reactiondiffusion systems.
To learn: The
projected material; a tutorial on chaos,
Chapter 11 of the
Pilling book / its
Hungarian edition.
Auxiliary material: (for the time being) some Hungarian
material of a former lecture:
Az előadáson vetített ábrák;
egy jegyzetféle
nemlineáris kémiai
dinamikáról,
és Gáspár Vilmos
"Játsszunk káoszt" című előadása.
Wednesday May 16
Guest speaker: András Aszódi, Bioinformatics
and Scientific Computing Core Facility, CSF GmbH, Vienna
Topics: 1) Introduction and basic enzyme kinetics. Saturation kinetics;
MichaelisMenten (MM) formalism, sigmoid kinetics; allostery. 2) Enzyme
regulation. Positive and negative feedback; kinetics of enzyme inhibition using
MM formalism: competitive, uncompetitive and mixed inhibition. Example of a
complex regulation: modeling glycolytic oscillations. 3) Stochastic enzyme
kinetics: statespace formalism, chemical master equation, stochastic
MichaelisMenten kinetics.
To learn: the projected material (The three parts
are available in a
zipfile.) . The molecular movie shown within
Part 1 is accessible in the file
Dhfr2_ci.avi. Section 8.5 of the Pilling book also contains some material on
enzyme kinetics. An interesting regula. Section 8.5 of the Pilling book also
contains some material on enzyme kinetics.
An interesting regulation problem can be read in a recent Nature issue.
Auxiliary material:
Papers mentioned during the lecture can be accessed in the folder
http://keszei.chem.elte.hu/rkinetika/EnzimIrodalom/.
Last modified: April 24, 2018