""" Model reaction mechanism for two-gamma, one-step model of stoichiometric 
pentane-air combustion using high-temperature (CJ state) thermodynamic fit 
for products.  Three reaction order (1/2, 1, and 2) one-step models are defined.  

The data were generated using the program demo_eq_one_step.cti which is 
part of the Shock and Detonaion Toolbox.  The methodology is described in:

SDToolbox Numerical Tools for Shock and Detonation Wave Modeling, Explosion 
Dynamics Laboratory, Contributors: S. Browne, J. Ziegler, N. Bitter, B. Schmidt, 
J. Lawson and J. E. Shepherd, GALCIT Technical Report FM2018.001 Revised January 2021.

Please cite this report and the website if you use these routines. 
 
Please refer to LICENCE.txt or the above report for copyright and disclaimers.
 
http://shepherd.caltech.edu/EDL/PublicResources/sdt/

January 27, 2021
"""
#-------------------------------------------------------------------------
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
#-------------------------------------------------------------------------
# define an artificial element with the molar mass of species A and B (or C)
#-------------------------------------------------------------------------
element(symbol="a", atomic_mass=29.2)
#-------------------------------------------------------------------------
# define models
#-------------------------------------------------------------------------
ideal_gas(name = "gas",
    elements = " a ",
    species = """ A  B""",
    reactions = "all",
    initial_state = state(temperature = 298.15,
    pressure = OneAtm) )
#-------------------------------------------------------------------------
# Species thermodynamic data
#--------------------------------------------------------------------------
species( name = "A",
    atoms = "a:1.0",
    thermo = (
       NASA( [  200.00,  1000.00], [ 4.751272934023e+00,   0.0,
                0.0,   0.0,  0.0,
               -2.133593547953e+03,   0.0] ),
       NASA( [ 1000.00,  6000.00], [ 4.751272934023e+00,   0.0,
                0.0,   0.0,  0.0,
               -2.133593547953e+03,   0.0] )
             ),
    note = "Effective reactants for pentane combustion CIT 1/9/2021" )

species( name = "B",
    atoms = " a:1.0 ",
    thermo = (
       NASA( [  200.00,  1000.00], [ 6.039633920271e+00,   0.0,
               0.0,   0.0,  0.0,
               -1.424659577027e+04,   10.0] ),
       NASA( [ 1000.00,  6000.00], [ 6.039633920271e+00,   0.0,
                0.0,   0.0,  0.0,
                -1.424659577027e+04,   10.0] )
             ),
    note = "Effective products for pentane combustion - CJ fit CIT 1/9/2021" )
#-------------------------------------------------------------------------
# reactions, comment out all but the reaction you wish to use
#--------------------------------------------------------------------------
#reaction(" A  => B",  [1.76E+12, 0.0, 30000], order = "A:2")
#reaction(" A  => B",  [3.6E+8, 0.0, 30000], order = "A:1")
reaction(" A  => B",  [5.15E+6, 0.0, 30000], order = "A:0.5")