# # Generated from file LESLIE_1st.dat # by ck2cti on Mon Apr 4 09:53:19 2011 # # Transport data from file transport.dat. units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "mymech", elements = " O H C N ", species = """ CH4 O2 N2 CO2 H2O """, reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- adiff=0.8186 aspeed=1.4638 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*adiff, -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*adiff, 1.843731800E+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.746, well_depth = 141.4, polar = 2.6, rot_relax = 13), note = "L 8/88" ) 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*adiff, 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*adiff, 5.453231290E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.458, well_depth = 107.4, polar = 1.6, rot_relax = 3.8), note = "TPIS89" ) 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*adiff, 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*adiff, 5.980528000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.621, well_depth = 97.53, polar = 1.76, rot_relax = 4), note = "121286" ) 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*adiff, 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*adiff, 2.271638060E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.763, well_depth = 244, polar = 2.65, rot_relax = 2.1), note = "L 7/88" ) 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*adiff, -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*adiff, 4.966770100E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.605, well_depth = 572.4, dipole = 1.844, rot_relax = 4), note = "L 8/89" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction( "CH4 + 2 O2 => CO2 + 2 H2O", [5.5E+15*aspeed, 0, 48400], order = " CH4:1 O2:1 ")