ELTE Institute of Chemistry

Title:	Computational Modelling in Chemistry
Neptun code:	compmodlabk22lm
Course:	Chemistry MSc
Semester:	1
Hours/week:	8 hours/week practice
Number of credits:	6
Presenters:	Reaction kinetics modelling practice Turányi Tamás, Professor of Chemistry e-mail: turanyi@chem.elte.hu Institute of Chemistry, office 638, phone: 372-2500 x1109 Szanthoffer András György, PhD student e-mail: Szanthoffer András György andras.gyorgy.szanthoffer@ttk.elte.hu Institute of Chemistry, office 637, phone: 372-2500 x1108

Time and location of the lectures:

5 November, 2025, Wednesday, 8:15-15:00 room 3.123-3.124 (Northern Block, computer practice room)

Lecture times and slides

8:15 - 9:45    Reaction kinetics modelling (Turányi)
10:00 -11:30    Uncertainty of reaction kinetics model parameters and computer code SimLab (Szanthoffer)
12:30-14:00     Reaction kinetics simulations, sensitivity and uncertainty analyses (Turányi)
14:15-15:00     Simulation of combustion systems and computer code Chemkin (Turányi)

Distributed computer codes:

Reaction kinetics simulation code

Uncertainty analysis code

Project works

The tasks of Tamás Turányi: reaction kinetics simulations

The tasks of András Szanthoffer: uncertainty calculations

Submission deadline: 18 November 2025, 24:00

Please submit the two solution pdf files to the Moodle website of the course!

Recommended special courses:

Turányi Tamás: Analysis of Kinetic Reaction Mechanisms
kv2n9p60, KÉM/083E, KÉM/283
Autumn Semesters, in English

Turányi Tamás: Chemistry and Physics of Flames
kv2n9p23, langokk17em, KÉM/282, KÖR-2/2,3/73-eng
Spring Semesters, in English

Recommended book:

Tamás Turányi and Alison S. Tomlin:
Analysis of kinetic reaction mechanisms
Springer, 2014

Web page created by Tamás Turányi.