Combustion Kinetic Models
A. Miyoshi
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Combustion Kinetic Models

  Here, kinetic models developed and improved based on automatically generated models for combustion are distributed in Chemkin format.

KUCRS

  KUCRS is distributed below.
Distribution page of KUCRS

Combustion mechanism for refrigerant HFO1234yf

  Combustion kinetic mechanism for HFO1234yf refrigerant based on the mechanism by Needham and Westmoreland [Combust. Flame 184:176-185 (2017)].
YFnwr200124a.zip

SIP-ICT Gasoline Surrogate Mechanisms

  We are pleased to announce the disclosure of the gasoline-surrogate detailed and reduced kinetic mechanisms which are ones of the outcomes of the SIP-ICT Gasoline Combustion Team.   These mechanisms correspond to the five-component common surrogate fuel which has been employed in the experiments and validations in this project and has been shown to well emulate the basic combustion characteristics such as autoignition properties and burning velocities of practica gasoines.   For these mechanisms, the validations on the combustion properties have been made for the mixtures as well as for the each constituent in coorporation with researchers in many universitites joined in this project.
  Despite the potential problems awaiting for the improvement, the mechanisms have passed a certain level of the validation and they will be dislosed here expecting the suggestions and implications for the improvements as the results of wide usage and many testings.
* This work was supported by Council for Science, Technology and Innovation (CSTI),Cross-ministerial Strategic Innovation Promotion Program (SIP),"Innovative Combustion Technology" (Funding agency: JST).
May 2017 (rev.1) and January 2019 (rev.2)
SIP-ICT Gasoline Combustion Team
Akira Miyoshi, Hiroshima University
 Cite these mechanisms by referring to the following publication.
(detailed mechanism)
[1] Akira Miyoshi and Yasuyuki Sakai, Construction of a Detailed Kinetic Model for Gasoline Surrogate Mixtures, Transactions of Society of Automotive Engineers of Japan, 48 (5), 1021–1026 (2017) #20174744. [in Japanese]
[2] Akira Miyoshi and Yasuyuki Sakai, Construction of a Detailed Kinetic Model for Gasoline Surrogate Mixtures, Proceedings of the 2017 JSAE Annual Congress (Spring), lect#311, paper#20175311, Yokohama, Japan, May 24–26 (2017). [in Japanese]
(reduced mechanism)
[1] Yasuyuki Sakai and Akira Miyoshi, Development of Reduced Chemical Kinetics Mechanism of Gasoline Surrogate Fuel, Proceedings of the 28th Internal Combsution Engines Symposium, lect#59, paper#20178019, Fukuoka, Japan, Dec. 6–8 (2017). [in Japanese]
[2] Yasuyuki Sakai, Keizo Hasegawa and Akira Miyoshi, Development of Reduced Chemical Kinetics Mechanism of Gasoline Surrogate Fuel with Oxigenated Compounds, Proceedings of the 29th Internal Combsution Engines Symposium, lect#34, paper#20183155, Kyoto, Japan, Nov. 26–28 (2018). [in Japanese]

Reaction mechanisms

Download the necessary compressed file(s) (.zip) and extract files shown below.
5-component surrogate 3-component (TRF) 2-component (PRF)
Deatailed rev. 2.01
sipgd201.zip		 SIP-Gd201-s5_*.txt SIP-Gd201-s3_*.txt SIP-Gd201-s2_*.txt
with_nox \
  SIP-Gd201nx-s5_*.txt		 with_nox \
  SIP-Gd201nx-s3_*.txt		 with_nox \
  SIP-Gd201nx-s2_*.txt		 with embedded NOx
formation mechanism
Reduced rev. 1.0
sipgr200.zip		 SIP-Gr2.0-s5_*.txt SIP-Gr2.0-s3_*.txt SIP-Gr2.0-s2_*.txt
with_nox \
  SIP-Gr2.0-s5nox_*.txt		 with_nox \
  SIP-Gr2.0-s3nox_*.txt		 with_nox \
  SIP-Gr2.0-s3nox_*.txt		 with embedded NOx
formation mechanism
  • *_chem.txt or *_mech.txt ... reaction mechanisms (*_chem.txt include thermo data)
  • *_therm.txt ... thermodynamic data
  • *_tran.txt or *_trn.txt ... data for transport
  • *_spc.txt contain classification codes of species (for reference).
  • 3- and 2-component mechanisms are the subsets of 5-component surrogate mechanisms.
(Detailed rev. 2.01) – changes from rev. 2.0 (26-Apr-2019)
  • Deleted non-ASCII charactors & correted SMILES.
(Detailed rev. 2) – changes from rev. 1 (25-Jan-2019)
  • Improved reproducibility of laminar burning velocities.
  • Revised mechanism for ethanol oxidation.
  • Correced a bug in ETBE mechansims (eliminated a dead-end).
  • Embedded NOx mechanism.
(Reduced rev. 2) – changes from rev. 1 (25-Jan-2019)
  • Improved laminar burning velocity for rich toluene mixtures.
  • Enhanced reproducibility of alkane cool-flame position and heat release.
  • Revised cross-intermediate reactions for mixed fuels.
  • Included oxidation mechanisms for ethanol and ETBE.
  • Embedded NOx formation mechanism.

Auxiliary data

Compositions of surrogate mixtures (in mole fraction, Chemkin-CSV format)
compositions
compos.zip		 compos_s5r.csv
compos_s5h.csv
compos_s3r.csv		 compos_prf000.csv
compos_prf060.csv
compos_prf080.csv
compos_prf090.csv
compos_prf100.csv

Old revision archive

Deatailed mech 5-component surrogate 3-component (TRF) 2-component (PRF)
Deatailed rev. 2.0   sipgd200.zip (‹Œ”Å) SIP-Gd2_s5_*.txt
with_nox\SIP-Gd2nx_s5_*.txt		 SIP-Gd2-s3_*.txt
with_nox\SIP-Gd2nx_s3_*.txt		 SIP-Gd2-s2_*.txt
with_nox\SIP-Gd2nx_s2_*.txt
Deatailed rev. 1.02   sipgd102.zip (old ver) SIP-Gd102_*.txt SIP-Gd102-s3_*.txt SIP-Gd102-s2_*.txt
Deatailed rev. 1.01   sipgd101.zip (old ver) SIP-Gd101_*.txt SIP-Gd101-s3_*.txt SIP-Gd101-s2_*.txt
Deatailed rev. 1.0   sipgd100.zip (old ver) SIP-Gd1_*.txt SIP-Gd1-s3_*.txt SIP-Gd1-s2_*.txt
  • *_spc_smiles.csv contain SMILES data (for reference).
Reduced mech 5-component surrogate 3-component (TRF) 2-component (PRF)
Reduced rev. 1.0   sipgr100.zip (old ver) SIP-Gr1_*.txt SIP-Gr1-s3_*.txt SIP-Gr1-s2_*.txt
(Detailed rev. 1.02) – changes from rev. 1.01 (25-Dec-2017)
  • 5-component surrogate: Corrected an imporper product (iC4H7a+O2=C3H5CHOa+OH).
  • 2/3-component (PRF/TRF): Corrected an imporper product (C3H5CHOa+X=OCCC2H5b+HX, X=H,OH,HO2 & CH3OO), and eliminated the species C3H5COa.  No detectable difference has been found by either of the correction.
(Detailed rev. 1.01) – changes from rev. 1.0 (27-Sep/23-Nov-2017)
  • Combined duplicated species ("C4H7O2e", "COCOM2" → "C4H7O2e"), and removed species which were virtually the dead-ends due to duplication ("C5H6O3a", "C5H6O3b").
    The change affects the 5-component mechanism only, and no detectable difference has been found in the calculation results.
  • SMILES data have been included in the thermodynamic data of the mechanism.  When using Chemkin-Pro, SMILES are displayed in the Mechanism Veiwer.
  • Changed the SMILES representation of species CH2 to [3CH2].  By this change, the SMILES error in the [Mechanism Reduction] (Reaction Workbench) could be avoided, and this activates the [Isomer Lumping] options (23-Nov-2017).