""" Model reaction mechanism for  one-step model of stoichiometric 
pentane-air combustion using realistic thermodynamics for a restricted
set of products (N2, CO2, H2O).  Two empirical one-step reaction models are defined.  
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")
#
ideal_gas(name = "pentane-one-step",
    elements = " C H O N ",
    species = """ N2 O2 H2O NC5H12 CO2 """,
    reactions = "all",
    initial_state = state(temperature = 300.0,
    pressure = OneAtm) )    
#--------------------------------------------------------------------------
# Species thermodynamic data  (Standard values obtained from JetSurf2 mechanism
#--------------------------------------------------------------------------
species(name='N2',
        atoms='N:2',
        thermo=(NASA([300.00, 1000.00],
                     [ 3.29867700E+00,  1.40824040E-03, -3.96322200E-06,
                       5.64151500E-09, -2.44485400E-12, -1.02089990E+03,
                       3.95037200E+00]),
                NASA([1000.00, 5000.00],
                     [ 2.92664000E+00,  1.48797680E-03, -5.68476000E-07,
                       1.00970380E-10, -6.75335100E-15, -9.22797700E+02,
                       5.98052800E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.621,
                                well_depth=97.53,
                                polar=1.76,
                                rot_relax=4.0),
        note='121286')
        
species(name='H2O',
        atoms='H:2 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.19864056E+00, -2.03643410E-03,  6.52040211E-06,
                      -5.48797062E-09,  1.77197817E-12, -3.02937267E+04,
                      -8.49032208E-01]),
                NASA([1000.00, 3500.00],
                     [ 3.03399249E+00,  2.17691804E-03, -1.64072518E-07,
                      -9.70419870E-11,  1.68200992E-14, -3.00042971E+04,
                       4.96677010E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=2.605,
                                well_depth=572.4,
                                dipole=1.844,
                                rot_relax=4.0),
        note='L8/89')
        
species(name='CO2',
        atoms='C:1 O:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.35677352E+00,  8.98459677E-03, -7.12356269E-06,
                       2.45919022E-09, -1.43699548E-13, -4.83719697E+04,
                       9.90105222E+00]),
                NASA([1000.00, 3500.00],
                     [ 3.85746029E+00,  4.41437026E-03, -2.21481404E-06,
                       5.23490188E-10, -4.72084164E-14, -4.87591660E+04,
                       2.27163806E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.763,
                                well_depth=244.0,
                                polar=2.65,
                                rot_relax=2.1),
        note='L7/88')
        
species(name='NC5H12',
        atoms='H:12 C:5',
        thermo=(NASA([300.00, 1590.00],
                     [-6.19842877E-01,  5.99868693E-02, -3.43140207E-05,
                       9.39962973E-09, -9.45023617E-13, -1.99065044E+04,
                       2.90331291E+01]),
                NASA([1590.00, 5000.00],
                     [ 1.57249715E+01,  2.61097423E-02, -8.91028314E-06,
                       1.38114378E-09, -8.00388502E-14, -2.60565715E+04,
                      -6.03376362E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.445,
                                well_depth=458.182,
                                rot_relax=1.0),
        note='SDT18')
        
species(name='O2',
        atoms='O:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.78245636E+00, -2.99673416E-03,  9.84730201E-06,
                      -9.68129509E-09,  3.24372837E-12, -1.06394356E+03,
                       3.65767573E+00]),
                NASA([1000.00, 3500.00],
                     [ 3.28253784E+00,  1.48308754E-03, -7.57966669E-07,
                       2.09470555E-10, -2.16717794E-14, -1.08845772E+03,
                       5.45323129E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.458,
                                well_depth=107.4,
                                polar=1.6,
                                rot_relax=3.8),
        note='TPIS89')
#--------------------------------------------------------------------------
# Reaction data
#--------------------------------------------------------------------------
# Reaction 1
#reaction(" NC5H12 + 8 O2 => 5 CO2 + 6 H2O",  [6.4E+11, 0.0, 30000], order="NC5H12:0.25 O2:1.5")
# Global reaction from Table 1, Westbrook and Dryer,  CST Vol. 27, 31-43, 1981
reaction(" NC5H12 + 8 O2 => 5 CO2 + 6 H2O",  [6.3E12, 0.0, 34610], order="NC5H12:0.71 O2:1.1 N2:-0.13",options=['negative_orders', 'nonreactant_orders'])
# Global reaction derived from induction time fit of Burcat and Dvinyaninov, 1995, Shock Tubes@Marseille, Springer, pp. 197-202.