Combustion Kinetic Models
A. Miyoshi

Combustion Kinetic Models

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

SIP-ICT Gasoline Surrogate Mechanisms

  We are pleased to announce the disclosure of the gasoline-surrogate detailed kinetic mechanism ver. 1.0 (SIP-Gd1.0) and the reduced kinetic mechanism ver. 1.0 (SIP-Gr1.0) 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.   Though the details including the composition and constituents have been described in the literature, 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 as the version 1.0 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, SIP-ICT Gasoline Combustion Team
Akira Miyoshi, Hiroshima University
 Cite these mechanisms by referring to the following publication.
[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), Yokohama, Japan, May 24–26 (2017). [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. 1.02
sipgd102.zip
SIP-Gd102_chem.txt
SIP-Gd102_tran.txt
SIP-Gd102_spc.txt
SIP-Gd102-s3_chem.txt
SIP-Gd102-s3_tran.txt
SIP-Gd102-s3_spc.txt
SIP-Gd102-s2_chem.txt
SIP-Gd102-s2_tran.txt
SIP-Gd102-s2_spc.txt
Reduced rev. 1.0
sipgr100.zip
SIP-Gr1_mech.txt
SIP-Gr1_therm.txt
SIP-Gr1_trn.txt
SIP-Gr1-s3_mech.txt
SIP-Gr1-s3_therm.txt
SIP-Gr1-s3_trn.txt
SIP-Gr1-s2_mech.txt
SIP-Gr1-s2_therm.txt
SIP-Gr1-s2_trn.txt
  • *_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. 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).

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

5-component surrogate 3-component (TRF) 2-component (PRF)
Deatailed rev. 1.01
sipgd101.zip (old)
SIP-Gd101_chem.txt
SIP-Gd101_tran.txt
SIP-Gd101_spc.txt
SIP-Gd101-s3_chem.txt
SIP-Gd101-s3_tran.txt
SIP-Gd101-s3_spc.txt
SIP-Gd101-s2_chem.txt
SIP-Gd101-s2_tran.txt
SIP-Gd101-s2_spc.txt
Deatailed rev. 1.0
sipgd100.zip (old)
SIP-Gd1_chem.txt
SIP-Gd1_tran.txt
SIP-Gd1_spc_smiles.csv
SIP-Gd1_spc.txt
SIP-Gd1-s3_chem.txt
SIP-Gd1-s3_tran.txt
SIP-Gd1-s3_spc_smiles.csv
SIP-Gd1-s3_spc.txt
SIP-Gd1-s2_chem.txt
SIP-Gd1-s2_tran.txt
SIP-Gd1-s2_spc_smiles.csv
SIP-Gd1-s2_spc.txt
  • *_spc_smiles.csv contain SMILES data (for reference).

KUCRS and Sample Mechanisms

  KUCRS and sample mechanisms generated are distributed below.
Distribution page of KUCRS