""" Pentane combustion thermodynamics with major products and significant minor species. No reactions. """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='reduced_NC5H12', elements = "O H C N", species ="""N2 NC5H12 C3H8 H O OH HO2 H2 H2O H2O2 O2 HCO CH2O CO CO2 """, reactions = 'none', transport='Mix', initial_state=state(temperature=298.15, pressure=OneAtm), options=('skip_undeclared_elements','skip_undeclared_species','skip_undeclared_third_bodies') ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- 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='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, -4.46682853E-01]), NASA([1000.00, 3500.00], [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, -4.46682914E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L7/88') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 3500.00], [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, 4.78433864E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='OH', atoms='O:1 H:1', thermo=(NASA([200.00, 1000.00], [ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06, -5.79853643E-09, 2.06237379E-12, 3.38153812E+03, -6.90432960E-01]), NASA([1000.00, 6000.00], [ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07, 3.05218674E-11, -1.33195876E-15, 3.71885774E+03, 5.70164073E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='S9/01') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, 3.71666245E+00]), NASA([1000.00, 3500.00], [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, 3.78510215E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='L5/89') species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 3500.00], [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, -3.20502331E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='TPIS78') 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='H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, 3.43505074E+00]), NASA([1000.00, 3500.00], [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, 2.91615662E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='L7/88') 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') species(name='HCO', atoms='H:1 O:1 C:1', thermo=(NASA([200.00, 1000.00], [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, 3.39437243E+00]), NASA([1000.00, 3500.00], [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, 9.79834492E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='L12/89') species(name='CH2O', atoms='H:2 O:1 C:1', thermo=(NASA([200.00, 1000.00], [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, 6.02812900E-01]), NASA([1000.00, 3500.00], [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, 1.36563230E+01])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='L8/88') species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, 3.50840928E+00]), NASA([1000.00, 3500.00], [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, 7.81868772E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='TPIS79') 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 = "C3H8", atoms = " C:3 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, -1.395852000E+04, 1.920169100E+01] ), NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, -1.646751600E+04, -1.789234900E+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.98, well_depth = 266.80, rot_relax = 1.00), note = "L 4/85" )