""" Cantera Format data file for high-temperature air, with ions. Reaction rate data from Johnston and Brandis 2014. Requires seperate treatment electron and vibration temperature that is not automatically included with Cantera. Thermodynamic data uses NASA9 polynomial fits from: Bonnie J. McBride, Michael J. Zehe, and Sanford Gordon. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species. NASA Glenn Research Center, Cleveland, Ohio NASA/TP-2002-211556. 2002. 8 June 2019 (revised) JES """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="H O N C Ar E He", species="""O2 O N2 N NO C C2 CO CO2 CN AR HE e- N+ NO+ N2+ O+ O2+ AR+ CO2+ CO+ HE+ C+ C2+ CN+""", reactions = 'all', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='O2', atoms='O:2', thermo=(NASA9([200.00, 1000.00], [-3.425563420E+04, 4.847000970E+02, 1.119010961E+00, 4.293889240E-03, -6.836300520E-07, -2.023372700E-09, 1.039040018E-12, -3.391454870E+03, 1.849699470E+01]), NASA9([1000.00, 6000.00], [-1.037939022E+06, 2.344830282E+03, 1.819732036E+00, 1.267847582E-03, -2.188067988E-07, 2.053719572E-11, -8.193467050E-16, -1.689010929E+04, 1.738716506E+01]), NASA9([6000.00, 20000.00], [ 4.975294300E+08, -2.866106874E+05, 6.690352250E+01, -6.169959020E-03, 3.016396027E-07, -7.421416600E-12, 7.278175770E-17, 2.293554027E+06, -5.530621610E+02])), note='Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89]') species(name='O', atoms='O:1', thermo=(NASA9([200.00, 1000.00], [-7.953611300E+03, 1.607177787E+02, 1.966226438E+00, 1.013670310E-03, -1.110415423E-06, 6.517507500E-10, -1.584779251E-13, 2.840362437E+04, 8.404241820E+00]), NASA9([1000.00, 6000.00], [ 2.619020262E+05, -7.298722030E+02, 3.317177270E+00, -4.281334360E-04, 1.036104594E-07, -9.438304330E-12, 2.725038297E-16, 3.392428060E+04, -6.679585350E-01]), NASA9([6000.00, 20000.00], [ 1.779004264E+08, -1.082328257E+05, 2.810778365E+01, -2.975232262E-03, 1.854997534E-07, -5.796231540E-12, 7.191720164E-17, 8.890942630E+05, -2.181728151E+02])), note='D0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97]') species(name='N2', atoms='N:2', thermo=(NASA9([200.00, 1000.00], [ 2.210371497E+04, -3.818461820E+02, 6.082738360E+00, -8.530914410E-03, 1.384646189E-05, -9.625793620E-09, 2.519705809E-12, 7.108460860E+02, -1.076003744E+01]), NASA9([1000.00, 6000.00], [ 5.877124060E+05, -2.239249073E+03, 6.066949220E+00, -6.139685500E-04, 1.491806679E-07, -1.923105485E-11, 1.061954386E-15, 1.283210415E+04, -1.586640027E+01]), NASA9([6000.00, 20000.00], [ 8.310139160E+08, -6.420733540E+05, 2.020264635E+02, -3.065092046E-02, 2.486903333E-06, -9.705954110E-11, 1.437538881E-15, 4.938707040E+06, -1.672099740E+03])), note='Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78]') species(name='N', atoms='N:1', thermo=(NASA9([200.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 5.610463780E+04, 4.193905036E+00]), NASA9([1000.00, 6000.00], [ 8.876501380E+04, -1.071231500E+02, 2.362188287E+00, 2.916720081E-04, -1.729515100E-07, 4.012657880E-11, -2.677227571E-15, 5.697351330E+04, 4.865231506E+00]), NASA9([6000.00, 20000.00], [ 5.475181050E+08, -3.107574980E+05, 6.916782740E+01, -6.847988130E-03, 3.827572400E-07, -1.098367709E-11, 1.277986024E-16, 2.550585618E+06, -5.848769753E+02])), note='Hf:Cox,1989. Moore,1975. Gordon,1999. [g 5/97]') species(name='NO', atoms='N:1 O:1', thermo=(NASA9([200.00, 1000.00], [-1.143916503E+04, 1.536467592E+02, 3.431468730E+00, -2.668592368E-03, 8.481399120E-06, -7.685111050E-09, 2.386797655E-12, 9.098214410E+03, 6.728725490E+00]), NASA9([1000.00, 6000.00], [ 2.239018716E+05, -1.289651623E+03, 5.433936030E+00, -3.656034900E-04, 9.880966450E-08, -1.416076856E-11, 9.380184620E-16, 1.750317656E+04, -8.501669090E+00]), NASA9([6000.00, 20000.00], [-9.575303540E+08, 5.912434480E+05, -1.384566826E+02, 1.694339403E-02, -1.007351096E-06, 2.912584076E-11, -3.295109350E-16, -4.677501240E+06, 1.242081216E+03])), note='Gurvich,1978,1989 pt1 p326 pt2 p203. [tpis89]') species(name='C', atoms='C:1', thermo=(NASA9([200.00, 1000.00], [ 6.495031470E+02, -9.649010860E-01, 2.504675479E+00, -1.281448025E-05, 1.980133654E-08, -1.606144025E-11, 5.314483411E-15, 8.545763110E+04, 4.747924288E+00]), NASA9([1000.00, 6000.00], [-1.289136472E+05, 1.719528572E+02, 2.646044387E+00, -3.353068950E-04, 1.742092740E-07, -2.902817829E-11, 1.642182385E-15, 8.410597850E+04, 4.130047418E+00]), NASA9([6000.00, 20000.00], [ 4.432528010E+08, -2.886018412E+05, 7.737108320E+01, -9.715281890E-03, 6.649595330E-07, -2.230078776E-11, 2.899388702E-16, 2.355273444E+06, -6.405123160E+02])), note='Hf:CJP v33 1955 p125. NSRDS-NBS 3 sec3 1970. [g 7/97]') species(name='C2', atoms='C:2', thermo=(NASA9([200.00, 1000.00], [ 5.559567570E+05, -9.980006220E+03, 6.681539910E+01, -1.743411727E-01, 2.448493560E-04, -1.703447061E-07, 4.684471300E-11, 1.445863861E+05, -3.448188920E+02]), NASA9([1000.00, 6000.00], [-9.688909570E+05, 3.560990200E+03, -5.063511690E-01, 2.945092805E-03, -7.139289080E-07, 8.670470060E-11, -4.076816700E-15, 7.681860000E+04, 3.339896056E+01]), NASA9([6000.00, 20000.00], [ 6.316167420E+06, 1.365344126E+04, -3.996723210E+00, 1.937523033E-03, -1.584418225E-07, 5.520765550E-12, -7.253609690E-17, 9.392905260E+03, 6.614126766E+01])), note='Gurvich et.al.1991,v2,pt1,pp9-14,pt2,pp8-9.8/93 [tpis91]') species(name='CO', atoms='O:1 C:1', thermo=(NASA9([200.00, 1000.00], [ 1.489027557E+04, -2.922250947E+02, 5.724458410E+00, -8.176136940E-03, 1.456885983E-05, -1.087733246E-08, 3.027905485E-12, -1.303069697E+04, -7.859179282E+00]), NASA9([1000.00, 6000.00], [ 4.619158560E+05, -1.944685748E+03, 5.916647090E+00, -5.664234070E-04, 1.398802571E-07, -1.787664983E-11, 9.620850400E-16, -2.465738441E+03, -1.387402604E+01]), NASA9([6000.00, 20000.00], [ 8.868552410E+08, -7.500285410E+05, 2.495444488E+02, -3.956302990E-02, 3.297732100E-06, -1.318393976E-10, 1.998913781E-15, 5.701351240E+06, -2.060679613E+03])), note='Props & Hf298: TPIS vo2,pt2,1979,p29. [tpis79]') species(name='CO2', atoms='O:2 C:1', thermo=(NASA9([200.00, 1000.00], [ 4.943783640E+04, -6.264292080E+02, 5.301813360E+00, 2.503600571E-03, -2.124700099E-07, -7.691486800E-10, 2.849979913E-13, -4.528189860E+04, -7.048790100E+00]), NASA9([1000.00, 6000.00], [ 1.176969434E+05, -1.788801467E+03, 8.291543530E+00, -9.224778310E-05, 4.869635410E-09, -1.892063841E-12, 6.330675090E-16, -3.908345010E+04, -2.652683962E+01]), NASA9([6000.00, 20000.00], [-1.544406228E+09, 1.016836139E+06, -2.561377096E+02, 3.369363930E-02, -2.181157911E-06, 6.991324850E-11, -8.842212140E-16, -8.043128500E+06, 2.254153243E+03])), note='Props & Hf298: TPIS v2,pt1,1991,p27. [g 7/88]') species(name='CN', atoms='N:1 C:1', thermo=(NASA9([200.00, 1000.00], [ 3.949101750E+03, -1.391573871E+02, 4.930776040E+00, -6.304594730E-03, 1.256821364E-05, -9.878181750E-09, 2.843103040E-12, 5.228454700E+04, -2.763114588E+00]), NASA9([1000.00, 6000.00], [-2.227976079E+06, 5.040664450E+03, -2.121794479E-01, 1.354881217E-03, 1.325922767E-07, -6.936934000E-11, 5.494891620E-15, 1.784542332E+04, 3.282515520E+01]), NASA9([6000.00, 20000.00], [-1.794773071E+08, 1.054331428E+05, -1.729598876E+01, 2.194863831E-03, -8.508801680E-08, 9.318468300E-13, 6.358214080E-18, -7.962476450E+05, 1.913112387E+02])), note='Props:TPIS v2 pt2 1991. Hf:JPC v96 1992 p425. [g 3/96]') species(name='AR', atoms='Ar:1', thermo=(NASA9([200.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, 4.379674910E+00]), NASA9([1000.00, 6000.00], [ 2.010538475E+01, -5.992661070E-02, 2.500069401E+00, -3.992141160E-08, 1.205272140E-11, -1.819015576E-15, 1.078576636E-19, -7.449939610E+02, 4.379180110E+00]), NASA9([6000.00, 20000.00], [-9.951265080E+08, 6.458887260E+05, -1.675894697E+02, 2.319933363E-02, -1.721080911E-06, 6.531938460E-11, -9.740147729E-16, -5.078300340E+06, 1.465298484E+03])), note='Ref-Elm. Spec: NSRDS-NBS 35 1971. [g 3/98]') species(name='HE', atoms='He:1', thermo=(NASA9([200.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, 9.287239740E-01]), NASA9([1000.00, 6000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, 9.287239740E-01]), NASA9([6000.00, 20000.00], [ 3.396845420E+06, -2.194037652E+03, 3.080231878E+00, -8.068957550E-05, 6.252784910E-09, -2.574990067E-13, 4.429960218E-18, 1.650518960E+04, -4.048814390E+00])), note='Ref-Elm. Moore NSRDS-NBS 35 1971; NSRDS-NBS 34 1970. [g 5/97]') species(name='e-', atoms='E:1', thermo=(NASA9([298.15, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, -1.172081224E+01]), NASA9([1000.00, 6000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, -1.172081224E+01]), NASA9([6000.00, 20000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, -1.172081224E+01])), note='Ref-Species. Chase,1998 3/82. [g12/98]') species(name='N+', atoms='E:-1 N:1', thermo=(NASA9([298.15, 1000.00], [ 5.237079210E+03, 2.299958315E+00, 2.487488821E+00, 2.737490756E-05, -3.134447576E-08, 1.850111332E-11, -4.447350984E-15, 2.256284738E+05, 5.076830786E+00]), NASA9([1000.00, 6000.00], [ 2.904970374E+05, -8.557908610E+02, 3.477389290E+00, -5.288267190E-04, 1.352350307E-07, -1.389834122E-11, 5.046166279E-16, 2.310809984E+05, -1.994146545E+00]), NASA9([6000.00, 20000.00], [ 1.646092148E+07, -1.113165218E+04, 4.976986640E+00, -2.005393583E-04, 1.022481356E-08, -2.691430863E-13, 3.539931593E-18, 3.136284696E+05, -1.706646380E+01])), note='Moore,1975. Gordon,1999. [g 6/97]') species(name='NO+', atoms='E:-1 N:1 O:1', thermo=(NASA9([298.15, 1000.00], [ 1.398106635E+03, -1.590446941E+02, 5.122895400E+00, -6.394388620E-03, 1.123918342E-05, -7.988581260E-09, 2.107383677E-12, 1.187495132E+05, -4.398433810E+00]), NASA9([1000.00, 6000.00], [ 6.069876900E+05, -2.278395427E+03, 6.080324670E+00, -6.066847580E-04, 1.432002611E-07, -1.747990522E-11, 8.935014060E-16, 1.322709615E+05, -1.519880037E+01]), NASA9([6000.00, 20000.00], [ 2.676400347E+09, -1.832948690E+06, 5.099249390E+02, -7.113819280E-02, 5.317659880E-06, -1.963208212E-10, 2.805268230E-15, 1.443308939E+07, -4.324044462E+03])), note='Cp,S,IP(NO): Gurvich,1989 pt1 p330 pt2 p205. [g 5/99]') species(name='N2+', atoms='E:-1 N:2', thermo=(NASA9([298.15, 1000.00], [-3.474047470E+04, 2.696222703E+02, 3.164916370E+00, -2.132239781E-03, 6.730476400E-06, -5.637304970E-09, 1.621756000E-12, 1.790004424E+05, 6.832974166E+00]), NASA9([1000.00, 6000.00], [-2.845599002E+06, 7.058893030E+03, -2.884886385E+00, 3.068677059E-03, -4.361652310E-07, 2.102514545E-11, 5.411996470E-16, 1.340388483E+05, 5.090897022E+01]), NASA9([6000.00, 20000.00], [-3.712829770E+08, 3.139287234E+05, -9.603518050E+01, 1.571193286E-02, -1.175065525E-06, 4.144441230E-11, -5.621893090E-16, -2.217361867E+06, 8.436270947E+02])), note='Gurvich,1989 pt1 p323 pt2 p200. [tpis89]') species(name='O+', atoms='E:-1 O:1', thermo=(NASA9([298.15, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 1.879352842E+05, 4.393376760E+00]), NASA9([1000.00, 6000.00], [-2.166513208E+05, 6.665456150E+02, 1.702064364E+00, 4.714992810E-04, -1.427131823E-07, 2.016595903E-11, -9.107157762E-16, 1.837191966E+05, 1.005690382E+01]), NASA9([6000.00, 20000.00], [-2.143835383E+08, 1.469518523E+05, -3.680864540E+01, 5.036164540E-03, -3.087873854E-07, 9.186834870E-12, -1.074163268E-16, -9.614208960E+05, 3.426193080E+02])), note='Martin,W.C.,1993. Gordon,1999. [g 8/97]') species(name='O2+', atoms='E:-1 O:2', thermo=(NASA9([298.15, 1000.00], [-8.607205450E+04, 1.051875934E+03, -5.432380470E-01, 6.571166540E-03, -3.274263750E-06, 5.940645340E-11, 3.238784790E-13, 1.345544668E+05, 2.902709750E+01]), NASA9([1000.00, 6000.00], [ 7.384654880E+04, -8.459559540E+02, 4.985164160E+00, -1.611010890E-04, 6.427083990E-08, -1.504939874E-11, 1.578465409E-15, 1.446321044E+05, -5.811230650E+00]), NASA9([6000.00, 20000.00], [-1.562125524E+09, 1.161406778E+06, -3.302504720E+02, 4.710937520E-02, -3.354461380E-06, 1.167968599E-10, -1.589754791E-15, -8.857866270E+06, 2.852035602E+03])), note='Gurvich,1989 pt1 p98 pt2 p11. [tpis89]') species(name='AR+', atoms='E:-1 Ar:1', thermo=(NASA9([298.15, 1000.00], [-5.731209170E+04, 7.930791470E+02, -1.717121217E+00, 1.044184018E-02, -1.180207501E-05, 6.528134780E-09, -1.447558130E-12, 1.790572230E+05, 2.949150950E+01]), NASA9([1000.00, 6000.00], [-3.835965400E+05, 8.162019700E+02, 2.301342628E+00, -4.952983770E-06, 1.205108477E-08, -2.185050286E-12, 1.265493898E-16, 1.771811455E+05, 7.947507480E+00]), NASA9([6000.00, 20000.00], [ 1.017372837E+07, -6.685104100E+03, 4.460953790E+00, -3.034165287E-04, 2.623479563E-08, -1.205115834E-12, 2.303806883E-17, 2.354353541E+05, -1.044519298E+01])), note='Levels: NSRDS-NBS 35 1971; IP:NSRDS-NBS 34 1970. [g 3/97]') species(name='CO2+', atoms='E:-1 O:2 C:1', thermo=(NASA9([298.15, 1000.00], [-7.383068120E+04, 1.086218050E+03, -2.771150320E+00, 2.318474130E-02, -2.570255360E-05, 1.450346070E-08, -3.334499340E-12, 1.071780920E+05, 4.054904945E+01]), NASA9([1000.00, 6000.00], [-1.695114960E+05, -8.066262300E+02, 8.002802110E+00, -1.577046370E-04, 2.566205510E-08, -2.403303040E-12, 1.676899420E-16, 1.154384480E+05, -2.133550265E+01]), NASA9([6000.00, 20000.00], [-8.363802520E+07, 5.332328580E+04, -5.619197890E+00, 1.491117690E-03, -7.551013120E-08, 1.793856660E-12, -1.626371090E-17, -3.111131390E+05, 9.671722525E+01])), note='Cons&Hf0: TPIS,v2,pt1,1991,p30. [g10/92]') species(name='CO+', atoms='E:-1 O:1 C:1', thermo=(NASA9([298.15, 1000.00], [-2.178739990E+04, 1.288818190E+02, 3.769022890E+00, -3.431713910E-03, 8.193879110E-06, -6.463757900E-09, 1.803711430E-12, 1.482348250E+05, 3.990405688E+00]), NASA9([1000.00, 6000.00], [ 2.316816600E+05, -1.057632630E+03, 4.554202310E+00, 4.495469340E-04, -2.489477820E-07, 5.267503910E-11, -3.289471100E-15, 1.555052030E+05, -3.873442982E+00]), NASA9([6000.00, 20000.00], [-3.035557230E+08, 2.393083920E+05, -7.034901960E+01, 1.139536280E-02, -8.315064010E-07, 2.863668140E-11, -3.803219840E-16, -1.688590830E+06, 6.291893329E+02])), note='Props and Hf0: TPIS,v2,pt2,1991,p22. [tpis91]') species(name='HE+', atoms='E:-1 He:1', thermo=(NASA9([298.15, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.853233739E+05, 1.621665557E+00]), NASA9([1000.00, 6000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.853233739E+05, 1.621665557E+00]), NASA9([6000.00, 20000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 2.853233739E+05, 1.621665557E+00])), note='Moore NSRDS-NBS 35 1971; NSRDS-NBS 34 1970. Cp/R=2.5 [g 3/97]') species(name='C+', atoms='E:-1 C:1', thermo=(NASA9([298.15, 1000.00], [ 2.258535929E+03, -1.574575687E+00, 2.503637730E+00, -5.202878370E-06, 4.516908390E-09, -2.181431053E-12, 4.495047033E-16, 2.168951913E+05, 4.345699505E+00]), NASA9([1000.00, 6000.00], [ 1.255112551E+04, -3.411874670E+01, 2.543383218E+00, -2.805120849E-05, 9.751641970E-09, -1.736855394E-12, 1.246191931E-16, 2.171001786E+05, 4.063913515E+00]), NASA9([6000.00, 20000.00], [ 5.618135320E+05, -6.047058900E+03, 5.884541470E+00, -7.211894530E-04, 6.823484110E-08, -2.599878590E-12, 3.633868358E-17, 2.581370458E+05, -2.280019759E+01])), note='Spec: NSRDS-NBS 3 sec3 1970. [g 6/98]') species(name='C2+', atoms='E:-1 C:2', thermo=(NASA9([298.15, 1000.00], [-9.913336660E+04, 1.347158072E+03, -3.476728100E+00, 1.676413196E-02, -1.865890595E-05, 1.091124814E-08, -2.434893253E-12, 2.335455402E+05, 4.406593746E+01]), NASA9([1000.00, 6000.00], [ 3.836171460E+06, -6.241787120E+03, 2.779000370E+00, 6.065908790E-03, -2.452804002E-06, 3.882944100E-10, -2.190640357E-14, 2.857429114E+05, 7.311800550E-01]), NASA9([6000.00, 20000.00], [ 4.993341380E+07, -2.017683043E+04, 6.343044090E+00, 6.368816330E-04, -1.036683912E-07, 4.943005480E-12, -7.988437020E-17, 4.121156150E+05, -2.113730774E+01])), note='Gurvich et.al. Vol 2, Pt 2, 1991, p 10. [tpis91]') species(name='CN+', atoms='E:-1 N:1 C:1', thermo=(NASA9([298.15, 1000.00], [-8.302801010E+05, 8.775572030E+03, -2.977403223E+01, 4.976826600E-02, -1.302196808E-05, -2.058309431E-08, 1.126832679E-11, 1.705790877E+05, 2.039891361E+02]), NASA9([1000.00, 6000.00], [-7.153374510E+06, 1.857227457E+04, -1.084520530E+01, 6.106605260E-03, -1.191193565E-06, 1.184833689E-10, -4.799776870E-15, 9.262041240E+04, 1.135326165E+02]), NASA9([6000.00, 20000.00], [-1.812946307E+08, 1.128804516E+05, -2.287308390E+01, 3.484585730E-03, -2.209762556E-07, 6.579765390E-12, -7.556495860E-17, -6.784208570E+05, 2.362633451E+02])), note='Props & Hf0: TPIS v2,pt2,1991,p203. [tpis91]') #------------------------------------------------------------------------------- # Reaction data # Reaction rates for neutral species from Table 4 of Johnston and Brandis JQSRT 149 (2014), 303-317. # Activation energies converted to cal/mol using 1.9872 cal/mol per K. # Preexponentials are in mol/cm3 units in their table. # Reactions 1-7 are based on an effective temperature Ta = sqrt(TvTtr) where Tv is the # vibrational temperature and Ttr is the translational-rotational temperature. # Reactions 8-20 are based on Ttr the translational-rotational temperature #------------------------------------------------------------------------------- # Reaction 1 three_body_reaction('CO2 + M <=> CO + O + M', [6.900000e+20, -1.5, 1.25750E5], efficiencies='CO:10.0 N:20.0 C:20.0 NO:10.0 O:20.0 C2:10.0 N2:10.0 CN:10.0 CO2:10.0 AR:1.0 O2:10.0') # R1 of JB 2014 # Reaction 2 three_body_reaction('CO + M <=> C + O + M', [1.200000e+20, -1.0, 2.56349E5], efficiencies='CO:10.0 N:15.0 C:15.0 NO:10.0 O:15.0 C2:10.0 N2:10.0 CN:10.0 CO2:10.0 AR:1.0 O2:10.0') # R2 of JB 2014 # Reaction 3 three_body_reaction('C2 + M <=> C + C + M', [4.500000e+18, -1.0, 1.42085E5]) # R3 of JB 2014 # Reaction 4 three_body_reaction('CN + M <=> C + N + M', [6.000000e+15, -0.4, 1.41091E5]) # R4 of JB 2014 # Reaction 5 three_body_reaction('N2 + M <=> N + N + M', [7.000000e+21, -1.6, 2.24951E5], efficiencies='CO:1.0 N:4.28 C:4.28 NO:1.0 O:4.28 C2:1.0 N2:1.0 CN:1.0 CO2:1.0 AR:1.0 O2:1.0 e-:0.0') # R5 of JB 2014 # Reaction 6 three_body_reaction('NO + M <=> N + O + M', [2.000000e+15, 0.0, 1.50034E5], efficiencies='CO:1.0 N:22.0 C:22.0 NO:22.0 O:22.0 C2:1.0 N2:1.0 CN:1.0 CO2:22.0 AR:1.0 O2:1.0') # R6 of JB 2014 # Reaction 7 three_body_reaction('O2 + M <=> O + O + M', [2.000000e+21, -1.5, 1.17960E5], efficiencies='CO:1.0 N:5.0 C:5.0 NO:1.0 O:5.0 C2:1.0 N2:1.0 CN:1.0 CO2:1.0 AR:1.0 O2:1.0') # R7 of JB 2014 # Reaction 8 reaction('CO2 + O <=> O2 + CO', [2.710000e+14, 0.0, 6.71674E4]) # R8 of JB 2014 # Reaction 9 reaction('CO + C <=> C2 + O', [2.400000e+17, -1.0, 1.15258E5]) # R9 of JB 2014 # Reaction 10 reaction('CO + N <=> CN + O', [1.000000e+15, 0.0, 7.67059E4]) # R10 of JB 2014 # Reaction 11 reaction('CO + NO <=> CO2 + N', [3.000000e+06, 0.88, 2.64298E4]) # R11 of JB 2014 # Reaction 12 reaction('CO + O <=> O2 + C', [3.900000e+13, -0.18, 1.37514E5]) # R12 of JB 2014 # Reaction 13 reaction('C2 + N2 <=> CN + CN', [1.500000e+13, 0.0, 4.17312E4]) # R13 of JB 2014 # Reaction 14 reaction('CN + C <=> C2 + N', [3.000000e+14, 0.0, 3.59683E4]) # R14 of JB 2014 # Reaction 15 reaction('CN + O <=> NO + C', [1.600000e+12, 0.1, 2.90131E4]) # R15 of JB 2014 # Reaction 16 reaction('N + CO <=> NO + C', [1.100000e+14, 0.07, 1.06315E5]) # R16 of JB 2014 # Reaction 17 reaction('N2 + C <=> CN + N', [1.100000e+14, -0.11, 4.6103E4]) # R17 of JB 2014 # Reaction 18 reaction('N2 + CO <=> CN + NO', [1.200000e+16, -1.23, 1.53014E5]) # R18 of JB 2014 # Reaction 19 reaction('N2 + O <=> NO + N', [6.000000e+13, 0.1, 7.55514E4]) # R19 of JB 2014 # Reaction 20 reaction('O2 + N <=> NO + O', [2.490000e+09, 1.18, 7.96867E3]) # R20 of JB 2014 # Reaction rates for ions from Table 5 of Johnston and Brandis JQSRT 149 (2014), 303-317. # Activation energies converted to cal/mol using 1.9872 cal/mol per K. # Preexponentials are in mol/cm3 units in their table. # Effective temperature is different and specified for each reaction # Reaction 21 Ttr reaction('C + O <=> CO+ + e-', [8.8E08, 1.0, 6.57763E4]) # R21 of JB 2014 # Reaction 22 Tve reaction('C + e- <=> C+ + e- + e-', [8.8E08, 1.0, 2.59727E5]) # R22 of JB 2014 # Reaction 23 reaction('C+ + CO <=> CO+ + C', [1.3E13, 0.0, 6.2398E4]) # R23 of JB 2014 # Reaction 24 reaction('CO + e- <=> CO+ + e- + e-', [4.5E14, 0.275, 3.23914E5]) # R24 of JB 2014 # Reaction 25 reaction('N + O <=> NO+ + e-', [5.3E12, 0.0, 6.33917E4]) # R25 of JB 2014 # Reaction 26 reaction('NO+ + C <=> NO + C+', [1.0E13, 0.0, 4.6103E4]) # R26 of JB 2014 # Reaction 27 reaction('NO+ + N <=> O+ + N2', [3.4E13, -1.08, 2.54362E4]) # R27 of JB 2014 # Reaction 28 reaction('NO+ + O <=> O2+ + N', [7.2E12, 0.29, 9.65779E4]) # R28 of JB 2014 # Reaction 29 reaction('NO+ + O2 <=> NO + O2+', [2.4E13, 0.41, 6.47827E4]) # R29 of JB 2014 # Reaction 30 reaction('O + O <=> O2+ + e-', [7.1E2, 2.70, 1.60168E5]) # R30 of JB 2014 # Reaction 31 reaction('O + e- <=> O+ + e- + e-', [3.9E33, -3.78, 3.14971E5]) # R31 of JB 2014 # Reaction 32 reaction('O2 + C+ <=> O2+ + C', [1E13, 0.0, 1.86797E4]) # R32 of JB 2014 # Reaction 33 reaction('O2+ + O <=> O2 + O+', [4E12, -0.09, 3.57696E4]) # R33 of JB 2014 # Reaction 34 reaction('O2 + e- <=> O2+ + e- + e-', [2.19E10, 1.16, 2.58336E5]) # R34 of JB 2014 # Reaction 5a reaction('N2 + e- <=> N + N + e-', [6.0E3, -2.6, 2.24951E5]) # R5 of JB 2014 for e- only