#
# Generated from file air.inp
# by ck2cti on Fri Oct 19 10:20:22 2007
#
# Transport data from file ../transport/gri30_tran.dat.

units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")


RedlichKwongMFTP(name = "carbondioxide",
      elements = " C O H N ",
      species = """ CO2  H2O H2 CO CH4 O2 N2 """,
      activity_coefficients = (pureFluidParameters(species="CO2", a_coeff = [6.45714E12, 0], b_coeff = 29.65792),
			    pureFluidParameters(species="H2O", a_coeff = [1.42674e13, 0], b_coeff = 21.12706),
				pureFluidParameters(species="H2", a_coeff = [1.43319e11, 0], b_coeff = 18.42803),
				pureFluidParameters(species="CO", a_coeff = [1.6202612E12, 0], b_coeff = 25.83591), 
				pureFluidParameters(species="CH4", a_coeff = [3.22224E12, 0], b_coeff = 29.84830), 
				pureFluidParameters(species="O2", a_coeff = [1.73132E12, 0], b_coeff = 22.04783),
				pureFluidParameters(species="N2", a_coeff = [1.55976E12, 0], b_coeff = 26.81725),
					    crossFluidParameters(species="CO2 H2O", a_coeff = [7.897e12, 0])     ),
      transport = "Multi",
      reactions = "all",
      initial_state = state(temperature = 300.0,
                            pressure = OneAtm,
                            mole_fractions = 'CO2:0.99, H2:0.01')    )



#-------------------------------------------------------------------------------
#  Species data 
#-------------------------------------------------------------------------------

species(name = "H2",
    atoms = " H:2 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  2.344331120E+00,   7.980520750E-03, 
               -1.947815100E-05,   2.015720940E-08,  -7.376117610E-12,
               -9.179351730E+02,   6.830102380E-01] ),
       NASA( [ 1000.00,  3500.00], [  3.337279200E+00,  -4.940247310E-05, 
                4.994567780E-07,  -1.795663940E-10,   2.002553760E-14,
               -9.501589220E+02,  -3.205023310E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     2.92,
                     well_depth =    38.00,
                     polar =     0.79,
                     rot_relax =   280.00),
    note = "TPIS78"
       )

species(name = "CO",
    atoms = " C:1  O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  3.579533470E+00,  -6.103536800E-04, 
                1.016814330E-06,   9.070058840E-10,  -9.044244990E-13,
               -1.434408600E+04,   3.508409280E+00] ),
       NASA( [ 1000.00,  3500.00], [  2.715185610E+00,   2.062527430E-03, 
               -9.988257710E-07,   2.300530080E-10,  -2.036477160E-14,
               -1.415187240E+04,   7.818687720E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     3.65,
                     well_depth =    98.10,
                     polar =     1.95,
                     rot_relax =     1.80),
    note = "TPIS79"
       )


species(name = "N2",
    atoms = " N:2 ",
    thermo = (
       NASA( [  300.00,  1000.00], [  3.298677000E+00,   1.408240400E-03, 
               -3.963222000E-06,   5.641515000E-09,  -2.444854000E-12,
               -1.020899900E+03,   3.950372000E+00] ),
       NASA( [ 1000.00,  5000.00], [  2.926640000E+00,   1.487976800E-03, 
               -5.684760000E-07,   1.009703800E-10,  -6.753351000E-15,
               -9.227977000E+02,   5.980528000E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     3.62,
                     well_depth =    97.53,
                     polar =     1.76,
                     rot_relax =     4.00),
    note = "121286"
       )

species(name = "O2",
    atoms = " O:2 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  3.782456360E+00,  -2.996734160E-03, 
                9.847302010E-06,  -9.681295090E-09,   3.243728370E-12,
               -1.063943560E+03,   3.657675730E+00] ),
       NASA( [ 1000.00,  3500.00], [  3.282537840E+00,   1.483087540E-03, 
               -7.579666690E-07,   2.094705550E-10,  -2.167177940E-14,
               -1.088457720E+03,   5.453231290E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     3.46,
                     well_depth =   107.40,
                     polar =     1.60,
                     rot_relax =     3.80),
    note = "TPIS89"
       )


species(name = "CO2",
    atoms = " C:1  O:2 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  2.356773520E+00,   8.984596770E-03, 
               -7.123562690E-06,   2.459190220E-09,  -1.436995480E-13,
               -4.837196970E+04,   9.901052220E+00] ),
       NASA( [ 1000.00,  3500.00], [  3.857460290E+00,   4.414370260E-03, 
               -2.214814040E-06,   5.234901880E-10,  -4.720841640E-14,
               -4.875916600E+04,   2.271638060E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     3.76,
                     well_depth =   244.00,
                     polar =     2.65,
                     rot_relax =     2.10),
    note = "L 7/88"
       )

species(name = "CH4",
    atoms = " C:1  H:4 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  5.149876130E+00,  -1.367097880E-02, 
                4.918005990E-05,  -4.847430260E-08,   1.666939560E-11,
               -1.024664760E+04,  -4.641303760E+00] ),
       NASA( [ 1000.00,  3500.00], [  7.485149500E-02,   1.339094670E-02, 
               -5.732858090E-06,   1.222925350E-09,  -1.018152300E-13,
               -9.468344590E+03,   1.843731800E+01] )
             ),
    transport = gas_transport(
                     geom = "nonlinear",
                     diam =     3.75,
                     well_depth =   141.40,
                     polar =     2.60,
                     rot_relax =    13.00),
    note = "L 8/88"
       )


species(name = "H2O",
    atoms = " H:2  O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.198640560E+00,  -2.036434100E-03, 
                6.520402110E-06,  -5.487970620E-09,   1.771978170E-12,
               -3.029372670E+04,  -8.490322080E-01] ),
       NASA( [ 1000.00,  3500.00], [  3.033992490E+00,   2.176918040E-03, 
               -1.640725180E-07,  -9.704198700E-11,   1.682009920E-14,
               -3.000429710E+04,   4.966770100E+00] )
             ),
    transport = gas_transport(
                     geom = "nonlinear",
                     diam =     2.60,
                     well_depth =   572.40,
                     dipole =     1.85,
                     rot_relax =     4.00),
    note = "L 8/89"
       )

#———————————————————————————————————————————
#     Reaction data
#———————————————————————————————————————————

#   Reaction 1
#reaction( "CO + H2O <=> CO2 + H2", [1.2E+11, 0, 0])
reaction( "CO2 + H2 <=> CO + H2O", [1.2E+3, 0, 0])