!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!                                                                              !
!                This CHEMKIN mechanism file is part of the                    !
!                        Supplemental Material for                             !
!                                                                              !
!              Optimization of a hydrogen combustion mechanism                 !
!               using both direct and indirect measurements                    !
!                                                                              !
!    T. Varga 1,2, T. Nagy 1,3 C. Olm 1,2, I.Gy. Zsly 1, R. Plvlgyi 1,      !
!    . Valk 1,2, G. Vincze 1, M. Cserhti 1, H. Curran 4, T. Turnyi 1       !
!                                                                              !
! 1 Institute of Chemistry, Etvs University (ELTE), Budapest, Hungary        !
! 2 MTA-ELTE Research Group on Complex Chemical Systems, Budapest, Hungary     !
! 3 MTA Research Centre for Natural Sciences, Budapest, Hungary                !
! 4 Combustion Chemistry Centre, NIU Galway, Ireland                           !
!                                                                              !
!                       Proc. Combust. Inst. 35, 2015                          !
!                                                                              !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

ELEMENTS  H  N  O  AR  HE  END                                                  
SPECIES
H       H2      O       O2      OH      H2O     N2      HO2     H2O2    AR      
HE      WH      WO      WOH     WHO2    WH2O2
END
THERMO ALL
   300.000  1000.000  5000.000
H                       H   1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2
 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00    3
 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01                   4
WH                      H   1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2
 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00    3
 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01                   4
H2                      H   2    0    0    0G    200.00   6000.00 1000.00    0 1
 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16    2
-8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05    3
 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01                   4
O                       O   1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16    2
 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06    3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00                   4
WO                      O   1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16    2
 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06    3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00                   4
O2                      O   2    0    0    0G    200.00   6000.00 1000.00    0 1
 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15    2
-1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06    3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00                   4
OH                      H   1O   1    0    0G    200.00   6000.00 1000.00    0 1
 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15    2
 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06    3
-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01                   4
WOH                     H   1O   1    0    0G    200.00   6000.00 1000.00    0 1
 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15    2
 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06    3
-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01                   4
H2O                     H   2O   1    0    0G    200.00   6000.00 1000.00    0 1
 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15    2
-2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06    3
-5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01                   4
N2                      N   2    0    0    0G    200.00   6000.00 1000.00    0 1
 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15    2
-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07    3
 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00                   4
HO2                     H   1O   2    0    0G    200.00   5000.00 1000.00    0 1
 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16    2
 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05    3
-2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00                   4
WHO2                    H   1O   2    0    0G    200.00   5000.00 1000.00    0 1
 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16    2
 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05    3
-2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00                   4
H2O2                    H   2O   2    0    0G    200.00   6000.00 1000.00    0 1
 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14    2
-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05    3
-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00                   4
WH2O2                   H   2O   2    0    0G    200.00   6000.00 1000.00    0 1
 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14    2
-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05    3
-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00                   4
AR                      AR  1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2
-7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00    3
 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00                   4
HE                      HE  1    0    0    0G    200.00   6000.00 1000.00    0 1
 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00    3
 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01                   4
END
REACTIONS   MOLES  KELVINS                                                      
!     1
H+O2<=>O+OH                  1.3786E+013      0.2434    7265.35
!     2                                                  
O+H2<=>H+OH                  2.7055E+004      2.7500    3207.72
!     3                                                  
OH+H2<=>H+H2O                2.1841E+007      1.8029    1612.35
!     4                                      
2OH<=>O+H2O                    3.442E+04      2.2956   -1764.74
!     5                                      
2H+M<=>H2+M                    2.142E+19     -1.4781     133.32
 H2/2.5/ H2O/12/ HE/0.83/
!     6                                      
2O+M<=>O2+M                    6.165E+15     -0.5000       0.00
H2/2.5/ H2O/12/ AR/0.83/ HE/0.83/
!     7
O+H+M<=>OH+M                   4.714E+18     -1.0000       0.00
H2/2.5/ H2O/12/ AR/0.75/ HE/0.75/
!     8                                      
H+OH+M<=>H2O+M               1.3202E+024     -2.5999   -56.8431
H2/2.5/ H2O/12/ AR/0.38/ HE/0.38/
!     9                                      
H+O2(+M)<=>HO2(+M)             4.650E+12      0.4400       0.00
LOW                  /       1.8743E+019     -1.2392       0.00     /
TROE                 /         6.700E-01     1.0E-30    1.0E+30    1.0E+30 /
H2/1.4837/ HE/0.65/ H2O/12.034/ AR/0.5396/
!    10
H+HO2<=>H2+O2                1.1402E+010      1.0827    278.719
!    11                                      
HO2+H<=>2OH                  6.4118E+013      0.0000    119.318
!    12                                      
HO2+O<=>OH+O2                  3.250E+13      0.0000       0.00
!    13                                      
HO2+OH<=>H2O+O2              2.9258E+008      1.4408   -1080.28
!    14                                      
2HO2<=>H2O2+O2                 1.300E+11      0.0000    -820.33
DUPLICATE                                    
!    15                                      
2HO2<=>H2O2+O2               1.2378E+014      0.0000    5253.21
DUPLICATE                                    
!    16                                      
2OH(+M)<=>H2O2(+M)             2.148E+05      2.3219   -1712.31
LOW                  /       1.9600E+015     -0.2033   -2174.69     /
TROE                 /         4.300E-01     1.0E-30    1.0E+30    1.0E+30 /
H2O/5/ AR/0.67/ O2/0.8/ HE/0.43/ H2O2/5.13/ H2/2.47/
!    17
H2O2+H<=>H2O+OH                2.410E+13      0.0000    1997.99
!    18                                     
H2O2+H<=>H2+HO2              3.2402E+017     -1.2490    3737.57
!    19                                     
H2O2+O<=>OH+HO2                9.550E+06      2.0000    1997.99
!    20                                     
H2O2+OH<=>H2O+HO2              1.740E+12      0.0000     160.04
DUPLICATE
!    21                                     
H2O2+OH<=>H2O+HO2              7.590E+13      0.0000    3658.28
DUPLICATE
!                                     
! Radical loss reactions from Wang and Law, JCP, 2013
H=>WH                          2.9496         0.5             0
O=>WO                          0.7374         0.5             0
OH=>WOH                        0.7152         0.5             0
HO2=>WHO2                      1.5402         0.5             0
H2O2=>WH2O2                    0.1517         0.5             0

END
