COST Training School on the

Analysis of Combustion Mechanisms

4-7 July, 2016    Budapest, Hungary

COST CM1404 Training School on the

  Analysis, uncertainty quantification, validation,

  optimization and reduction of detailed combustion

  mechanisms for practical use of smart energy carriers

Program of the Training School


Computer sessions

Poster session

Social activity


July 4
July 5
July 6
July 7

lecture 1-1
lecture 2-1
lecture 3-1
lecture 4-1
short break
short break short break short break
lecture 1-2
lecture 2-2
lecture 3-2
lecture 4-2
10:40-11:00 break with refreshments break with refreshments break with refreshments break with refreshments
11:00-12:00 lecture 1-3
lecture 2-3
lecture 3-3
lecture 4-3
short break
short break short break  short break
12:10-13:10 lecture 1-4
lecture 2-4
lecture 3-4
lecture 4-4
13:10-14:00 lunch break lunch break lunch break lunch break
practice 1-1
practice 2-1
practice 3-1
practice 4-1
poster session break with refreshments break with refreshments break with refreshments
poster session
practice 2-2
practice 3-2
practice 4-2





Monday 1-1  (Turányi)
Reaction kinetics basics for combustion simulations; pathway analysis

Monday 1-2  (Turányi)
Local sensitivity analysis

Monday 1-3 (Turányi)
Uncertainty of data and parameters
(uncertainty of combustion measurements, rate coefficients, Arrhenius parameters and thermodynamic data)

Monday 1-4 (Zsély)
Validation and optimization of detailed combustion mechanisms

Tuesday 2-1 (Tomlin)
Chemical kinetics data
(sources of data, representation of the uncertainty of data, conventional and automatic mechanism generation)

Tuesday 2-2 (Tomlin)
Global uncertainty analysis 1
(screening methods; Monte Carlo methods and Latin hypercube sampling)

Tuesday 2-3 (Tomlin)
Global uncertainty analysis 2
(FAST, sensitivity indices, HDMR)

Tuesday 2-4 (Turányi)
Timescale analysis

Wednesday 3-1 (Nagy)
Reduction of reaction mechanisms 1
(creation of a skeleton mechanisms: CM, DRG, DRGEP, DRGEP-ASA, SEM)

Wednesday 3-2 (Tomlin)
Reduction of reaction mechanisms 2

(fitted models and species lumping)

Wednesday 3-3 (Goussis)
Reduction of reaction mechanisms 3
(methods based on time-scale separation: an introduction)

Wednesday 3-4 (Goussis)
Reduction of reaction mechanisms 4
(methods based on time-scale separation: CSP, ILDM, ISAT, REDIM)

Thursday 4-1 (Goussis)
Reduction of reaction mechanisms 5
(methods based on time-scale separation: QSSA and PEA)

Thursday 4-2 (Lendvay)
Uncertainty of ab initio rate coefficient calculations

Thursday 4-3 (Császár)
Uncertainty of spectroscopic data

Thursday 4-4 (Császár)
Uncertainty of computed thermodynamic data

Hands-on computer sessions

Please bring your Windows or Linux laptop with all codes preinstalled.

The suggested codes include
MATLAB, Fortran and C++ source codes, Windows and Linux executable files (see the table below).

Monday 1-1 (Valkó)
Calculation of the prior uncertainty of rate coefficients
u-Limits, UBAC, JPDAP and SAMAP

Tuesday 2-1 (Valkó)
Monte Carlo method with Latin hypercube sampling, FAST, Morris' method
SimLab 2.2

Tuesday 2-2 (Tomlin)
High Dimensional Model Representation

Wednesday 3-1 (Nagy)
Reduction to a skeleton mechanism

Wednesday 3-2 (Olm)
Validation of detailed combustion mechanisms
outgen, Optima++

Thursday 4-1 (Varga)
Encoding combustion experimental data

Thursday 4-2 (Varga)
Optimization of detailed combustion mechanisms

Master table of the codes:

available from
u-Limits Mon 1-1 (Valkó) MATLAB source
UBAC, JPDAP, SAMAP Mon 1-1 (Valkó) executable (Windows and Linux)
SimLab 2.2 Tue 2-1 (Valkó) executable (Windows)
GUI-HDMR Tue 2-2 (Tomlin) MATLAB executable
SEM Wed 3-1 (Nagy) executable
(Windows and Linux)
Optima++ Wed 3-2 (Olm)
Thu 4-1, 4-2
C++ source
outgen Wed 3-2 (Olm) executable
(Windows,  Linux)
FlameMaster (0D and 1D combustion simulations for
Please update to the latest version!
Thu 4-1, 4-2
C++ source

Poster session

There was a dedicated poster session on Monday from 15:00 in room 160 (coupled with a "cheese and beer" party). The posters were on display during the whole week.

Book of Poster Abstracts

Poster numbering and titles:

1   D. Kazangas, G. Skevis and L. Kaiktsis:
Development and validation of a detailed chemical kinetic mechanism for prediction of NOx-SOx synergies
(National Technical University of Athens, Athens, Greece; Cperi/Certh, Thessaloniki, Greece.)

2   Magnus Fürst, Alberto Cuoci and Alessandro Parente:
Uncertainty Quantification of chemical kinetics for non-conventional combustion regimes
(Aero-Thermo-Mechanical Department, Université Libre de Bruxelles, Brussels, Belgium
Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milan, Italy.)

3   Julia Eble, Johannes Kiecherer and Matthias Olzmann:
Low-temperature oxidation of diethyl ether containing mixtures: development of a mechanism and kinetic modelling
(Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Germany.)

4   M.S. Howard, A. Valera-Medina, A. Giles, A. Carlos, D.G. Pugh, R. Marsh, P.J. Bowen, I.
Wilkinson and S. Dooley:
Reduction of Ammonia/Methane & Ammonia/Hydrogen Combustion Mechanisms for the
Modelling of Zero Carbon Power Production
(Materials & Surface Sciences Institute, University of Limerick, Limerick, Ireland.
Cardiff University, Cardiff, United Kingdom., Siemens PLC, Oxford, United Kingdom.)

5   A.J. Vervust, S.S. Merchant, A.G. Vandeputte, M.R. Djokic, H.H. Carstensen, G.B. Marin, W.H.
Green and K.M. Van Geem:
Experimental and kinetic modeling study of the pyrolysis of cyclopentadiene: realistic pathways from C5H5 to naphthalene
(Laboratory for Chemical Technology, Ghent University, Ghent, Belgium., Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.)

6   C. Chasos:
Computational fluid dynamics simulation of the diesel injector internal and external flow for
different nozzles
(Frederick University, Nicosia, Cyprus.)

7   E. Agbro, A. Tomlin, M. Lawes, S. Park and M. Sarathy:
The Influence of n-Butanol Blending on the Ignition Delay Times of Gasoline and its Surrogate at High Pressures
(Energy Research I nstitute, University of Leeds, Leeds, UK.,  Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia.)

8   F. Vermeire, P. D. Paraskevas, R. Van de Vijver, R. de Bruycker, M. K. Sabbe, M.F. Reyniers, N.G. Papayannakos, G.B. Marin and K.M. Van Geem:
First Principles Based Microkinetic Modelling of Methyl Butanoate Pyrolysis
(Laboratory for Chemical Technology (LTC), Ghent University, Technologiepark 914 9052, Zwijnaarde, Belgium. ,National Technical University of Athens, 9 Heroon Politechniou Str., 15780 Athens, Greece.)

9   I. Gorbatenko, M. Lawes, A. Tomlin, D. Bradley and R. Cracknell:
Turbulent Combustion and Auto-ignition of Alternative Engine Fuels
(CDT in Fluid Dynamics, University of Leeds, Leeds, UK.
School of Mechanical Engineering, University of Leeds, Leeds, UK.
School of Chemical and Process Engineering, University of Leeds, Leeds, UK.)

10  M. Søe Jepsen, P. Glarborg, P. Arendt Jensen and T. Norman:
NOx reduction in grate-fired waste-to-energy plants
(Technical University of Denmark, Lyngby, Denmark. B&W Vølund, Glostrup, Denmark)

11  N. Bianco, A. Bhave and S. Mosbach:
Chemical kinetic modelling of combustion-generated nanoparticles
(Computational Modelling Cambridge Ltd. University of Cambridge, Department of Chemical Engineering and Biotechnology)
12  S. Schuh and F. Winter:
Dual fuel combustion process – investigation of kinetically controlled processes in diesel
substitution engines
(Institute of Chemical Engineering, Technische Universität Wien, Getreidemarkt 9/166, 1060 Vienna, Austria)

13  K. Alexandrino, J.Salinas, Á. Millera, R. Bilbao and M. U. Alzueta:
Toward a complete model including soot formation from the dimethyl carbonate pyrolysis
(University of Zaragoza, Zaragoza, Spain)

14  S.-K. Vallabhuni, A. Lucassen, M. Wahab, G. Issayev, A. Farooq and R. Fernandes:
Experimental Study of Ammonia Ignition
(Department of Reactive Flows, Physikalisch-Technische Bundesanstalt (PTB), Braunschweig, Germany., Clean Combustion Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.)

15  Y. Karakaya, T. Bierkandt and T. Kasper: 
Ions as sensitive indicator for neutral polycyclic aromatic hydrocarbons in combustion processes
(University of Duisburg-Essen, Thermodynamics, Duisburg, Germany.)

16  H. Janbazi, O. Hasemann, A. Kempf and I. Wlokas:
Reduction and optimization of reaction mechanism for gas phase synthesis of nanoparticles
(IVG, Institute for Combustion and Gas Dynamics – Fluid Dynamics. CCSS, Center for Computational Sciences and Simulation. CENIDE, Center for Nanointegration, University of Duisburg-Essen, Duisburg, Germany)

17  V. Bomba and B. Rogg:
A global reduced mechanism for strained oxy-methane diffusion flames
(Chair of Fluid Mechanics Ruhr-University Bochum, Bochum, Germany)

18  M. Lubrano Lavadera, P. Sabia, R. Ragucci and M. de Joannon:
Combustion chemistry of Smart Energy Carriers in model reactors
(Università degli studi di Napoli Federico II, Naples, Italy.
Institute of Research on Combustion-CNR, Naples, Italy.)

19  G. Ercolino, N.S. Vasile, S. Karimi, P. Stelmachowski and Stefania Specchia:
3D multi-physics modeling approach to study the behaviors of monoliths and foams catalysts for the lean methane combustion
(Politecnico di Torino, Torino, Italy., University of Theran, Theran, Iran., Jagiellonian University in Krakow, Krakow, Poland.)

20  N. Manić, M. Trninić, V. Jovanović, D. Stojiljković, A. Jovović:
Particulate matter and gaseous emissions from small scale pellet stove for different fuel quality
(R&D Activities at the University of Belgrade, Faculty of Mechanical Engineering
University of Belgrade, Faculty of Mechanical Engineering, Belgrade, Serbia)

21  M. Trninić, N. Manić, V. Jovanović, D. Stojiljković, A. Jovović:
Thermochemical conversions of biomass and WB lignites
(R&D Activities at the University of Belgrade, Faculty of Mechanical Engineering
University of Belgrade, Faculty of Mechanical Engineering, Belgrade, Serbia)

22  T. Földes, Á. Madarász, G. Sahoo, P. M. Pihko, I. Pápai:
Combined kinetic and quantum chemical analysis of an organocatalytic reaction between
propanal and nitrostyrene
(Theoretical Chemistry Research Group, Research Centre for Natural Sciences Hungarian Academy of Sciences, University of Jyväskylä, Finland)

23  Dimitris G. Patsatzis, Dimitris T. Maris and Dimitris A. Goussis:
Asymptotic Analysis of a Target Mediated Drug Disposition Model:  Algorithmic and Traditional Approaches 
(Department of Mechanics, School of Applied Mathematics and Physical Sciences, National Technical University of Athens, Athens, Greece)

24  C. Pichler:
Creating a reduced mechanism for simulating combustion of small alcohols
(Combustion Physics, Lund, Sweden)

25  M.S. Howard, X. Hua, A. Valera-Medina, S. Dooley:
Reduction of Ammonia/Methane Combustion Mechanisms for Gas Turbine Applications
(University of Limerick, Cardiff University)

26  G. Bagheri, T. Faravelli, A. Frassoldati:
Detailed Kinetic Mechanisms for Combustion and Oxidation of Natural Gas
(Politecnico di Milano)

27  M. Valantinavičius, T. Vonžodas, N. Pedišius:
The application of agricultural waste and recycling products for small and medium scale boilers - Project Agrobioatena.
(Lithuanian Energy Institute)

28  C. Olm, T. Varga, É. Valkó, S. Hartl, C. Hasse, T. Turányi:
Optimization of detailed combustion mechanisms for C1/C2 oxygenate fuels
Loránd University Budapest, Technical University Bergakademie Freiberg)

Social activity

A networking meeting was held on Thursday evening (18:00-23:00) in the Trófea Grill Újbuda Restaurant (1117 Budapest, Hauszmann Alajos u. 6b). Game dishes, sea food, vegetarian and Japanese meals were available on buffet tables, with unlimited soft drinks, beer and wine consumption.

Main topics

Hungarian Section

The COST Training School on the Analysis of Combustion Mechanisms is hosted by the Hungarian Section of the
Combustion Institute

Hungarian Section

Recommended readings

Tamás Turányi and Alison S. Tomlin:
Analysis of kinetic reaction mechanisms
Springer, 2014
with 1025 references

Springer book

F. Battin-Leclerc, J. Simmie, E. Blurock (eds.):
Cleaner combustion:
Developing detailed chemical kinetic models
Springer, 2013