#--------------------------------------------------------------------------- # # This is a kinetic model (with thermochemistry and transport) in Cantera format # that accompanies the following paper: # # Q. Meng, L. Lei, J. Lee, M.P. Burke. "On the role of HNNO in NOx formation." # Proceedings of the Combustion Institute (2023) in press, doi:10.1016/j.proci.2022.08.044. # # This model is essentially the model from Glarborg et al. (PECS 2018, 67:31-68) with the HNNO sub-model # from Meng et al. (2023) appended. # # Please address correspondence to: # # Michael P. Burke, Columbia University # mpburke@columbia.edu # # and consult the following website for any updates: # # https://burke.me.columbia.edu/ # #--------------------------------------------------------------------------- # #--------------------------------------------------------------------------- # CTI File converted from Solution Object #--------------------------------------------------------------------------- #--------------------------------------------------------------------------- # CTI File converted from Solution Object #--------------------------------------------------------------------------- units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = "O H N Ar He", species =""" H2 O2 O3 H O OH HO2 H2O H2O2 NO NH3 NH2 NH N NNH N2H4 N2H3 N2H2 H2NN NH2OH H2NO HNOH HNO HON NO2 HONO HNO2 NO3 HONO2 N2O AR HE N2 t-ONNH c-ONNH ONHN H2NNO2 t-HNN(O)OH c-HNN(O)OH """, reactions = "all", initial_state = state(temperature = 300.0, pressure= 101325.0) ) #--------------------------------------------------------------------------- # Species data #--------------------------------------------------------------------------- species(name = "H2", atoms = "H:2", thermo = ( NASA( [200.0, 1000.0], [2.376942040e+00, 7.739169220e-03, -1.887350730e-05, 1.955171140e-08, -7.170956630e-12, -9.211730810e+02, 5.471847360e-01] ), NASA( [1000.0, 6000.0], [2.902076490e+00, 8.689925810e-04, -1.658644300e-07, 1.908518990e-11, -9.311217890e-16, -7.979487260e+02, -8.455913200e-01] ) ), transport = gas_transport( geom = "linear", diam = 2.92, well_depth = 38.0, polar = 0.79, rot_relax = 280.0) ) species(name = "O2", atoms = "O:2", thermo = ( NASA( [200.0, 1000.0], [3.784982580e+00, -3.020022330e-03, 9.920291710e-06, -9.778404340e-09, 3.288777020e-12, -1.064135890e+03, 3.647807090e+00] ), NASA( [1000.0, 6000.0], [3.659804880e+00, 6.598773720e-04, -1.441581720e-07, 2.146560370e-11, -1.365037840e-15, -1.216030480e+03, 3.420741480e+00] ) ), transport = gas_transport( geom = "linear", diam = 3.458, well_depth = 107.4, polar = 1.6, rot_relax = 3.8) ) species(name = "O3", atoms = "O:3", thermo = ( NASA( [200.0, 1000.0], [3.316733930e+00, 2.685469390e-03, 1.224116600e-05, -2.074277230e-08, 9.229853440e-12, 1.586678150e+04, 8.661059170e+00] ), NASA( [1000.0, 6000.0], [1.016253080e+01, -7.768969900e-03, 5.478435880e-06, -1.229518290e-09, 8.797201380e-14, 1.345251050e+04, -2.901117370e+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.1, well_depth = 180.0, polar = 0.0, rot_relax = 2.0) ) species(name = "H", atoms = "H:1", thermo = ( NASA( [200.0, 1000.0], [2.499759250e+00, 6.738244990e-07, 1.118072610e-09, -3.701921260e-12, 2.142338220e-15, 2.547376650e+04, -4.455740090e-01] ), NASA( [1000.0, 6000.0], [2.499852110e+00, 2.345825480e-07, -1.161716410e-10, 2.257082980e-14, -1.529920050e-18, 2.547380240e+04, -4.458646450e-01] ) ), transport = gas_transport( geom = "atom", diam = 2.05, well_depth = 145.0, polar = 0.0, rot_relax = 0.0) ) species(name = "O", atoms = "O:1", thermo = ( NASA( [200.0, 1000.0], [3.159065260e+00, -3.215099990e-03, 6.492555430e-06, -5.987551150e-09, 2.068761170e-12, 2.912984530e+04, 2.090783440e+00] ), NASA( [1000.0, 6000.0], [2.551600870e+00, -3.830854570e-05, 8.431974780e-10, 4.012671360e-12, -4.174765740e-16, 2.922876280e+04, 4.876170140e+00] ) ), transport = gas_transport( geom = "atom", diam = 2.75, well_depth = 80.0, polar = 0.0, rot_relax = 0.0) ) species(name = "OH", atoms = "H:1 O:1", thermo = ( NASA( [200.0, 1000.0], [3.975851650e+00, -2.285552910e-03, 4.334428820e-06, -3.599266400e-09, 1.267069300e-12, 3.393411370e+03, -3.553972620e-02] ), NASA( [1000.0, 6000.0], [2.845817210e+00, 1.097238180e-03, -2.891211010e-07, 4.090999100e-11, -2.313822580e-15, 3.717066100e+03, 5.803399150e+00] ) ), transport = gas_transport( geom = "linear", diam = 2.75, well_depth = 80.0, polar = 0.0, rot_relax = 0.0) ) species(name = "HO2", atoms = "H:1 O:2", thermo = ( NASA( [200.0, 1000.0], [4.262512500e+00, -4.456420320e-03, 2.051649340e-05, -2.357940110e-08, 9.056142570e-12, 2.624423560e+02, 3.882236840e+00] ), NASA( [1000.0, 6000.0], [4.105640100e+00, 2.040468360e-03, -3.658775620e-07, 1.859730440e-11, 4.988183150e-16, 4.328987690e+01, 3.308081260e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.458, well_depth = 107.4, polar = 0.0, rot_relax = 1.0) ) species(name = "H2O", atoms = "H:2 O:1", thermo = ( NASA( [200.0, 1000.0], [4.201475510e+00, -2.055835460e-03, 6.565472070e-06, -5.529069600e-09, 1.782826050e-12, -3.029500660e+04, -8.606109060e-01] ), NASA( [1000.0, 6000.0], [2.731175120e+00, 2.951369950e-03, -8.353597850e-07, 1.260885930e-10, -8.405316760e-15, -2.991690820e+04, 6.551830000e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.605, well_depth = 572.4, polar = 0.0, rot_relax = 4.0, dipole= 1.84400052627) ) species(name = "H2O2", atoms = "H:2 O:2", thermo = ( NASA( [200.0, 1000.0], [4.238541600e+00, -2.496109110e-04, 1.598579010e-05, -2.069199450e-08, 8.297663200e-12, -1.764860030e+04, 3.588500970e+00] ), NASA( [1000.0, 6000.0], [4.540174800e+00, 4.159709710e-03, -1.308767770e-06, 2.008236150e-10, -1.155092430e-14, -1.795140290e+04, 8.558817450e-01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.458, well_depth = 107.4, polar = 0.0, rot_relax = 3.8) ) species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.59508377E+00, -7.21196937E-04, 1.28238234E-06, 6.52429293E-10, -8.21714806E-13, -1.43448968E+04, 3.44355598E+00]), NASA([1000.00, 6000.00], [ 3.03397274E+00, 1.37328118E-03, -4.96445087E-07, 8.10281447E-11, -4.85331749E-15, -1.42586044E+04, 6.10076092E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='ATcT3E') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.20664321E+00, 1.00970086E-02, -9.96338809E-06, 5.47155623E-09, -1.27733965E-12, -4.83529864E+04, 1.05261943E+01]), NASA([1000.00, 6000.00], [ 4.63537470E+00, 2.74559459E-03, -9.98282389E-07, 1.61013606E-10, -9.22018642E-15, -4.90203677E+04, -1.92887630E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='ATcT3E') species(name = "NO", atoms = "O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [4.085179900e+00, -3.646931880e-03, 8.496076120e-06, -6.624057340e-09, 1.776473730e-12, 9.840612670e+03, 2.835782360e+00] ), NASA( [1000.0, 6000.0], [3.254873170e+00, 1.198699410e-03, -4.330285000e-07, 7.029433360e-11, -4.097885750e-15, 9.906998360e+03, 6.403951400e+00] ) ), transport = gas_transport( geom = "linear", diam = 3.339, well_depth = 139.32, polar = 1.76, rot_relax = 4.0, dipole= 0.200000057079) ) species(name = "NH3", atoms = "H:3 N:1", thermo = ( NASA( [200.0, 1000.0], [4.140278710e+00, -3.584891420e-03, 1.894759040e-05, -1.988339700e-08, 7.152679610e-12, -6.685451580e+03, -1.667548830e-02] ), NASA( [1000.0, 4000.0], [2.360743110e+00, 6.318501460e-03, -2.289668060e-06, 4.117674110e-10, -2.908367870e-14, -6.415964730e+03, 8.021543290e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.92, well_depth = 481.0, polar = 0.0, rot_relax = 10.0, dipole= 1.47000041953) ) species(name = "NH2", atoms = "H:2 N:1", thermo = ( NASA( [200.0, 1000.0], [4.064633290e+00, -1.100214540e-03, 4.258490680e-06, -2.682235830e-09, 5.892674070e-13, 2.117686680e+04, 4.398507700e-01] ), NASA( [1000.0, 3000.0], [2.624993120e+00, 3.398411770e-03, -1.016309680e-06, 1.255107960e-10, -2.665008430e-15, 2.154191040e+04, 7.735374160e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.65, well_depth = 80.0, polar = 2.26, rot_relax = 4.0) ) species(name = "NH", atoms = "H:1 N:1", thermo = ( NASA( [200.0, 1000.0], [3.458870030e+00, 4.939044080e-04, -1.878625600e-06, 2.855422390e-09, -1.168646710e-12, 4.210883720e+04, 2.003732920e+00] ), NASA( [1000.0, 6000.0], [2.794989410e+00, 1.292595670e-03, -3.855590940e-07, 6.260276080e-11, -3.704219130e-15, 4.234089980e+04, 5.684137520e+00] ) ), transport = gas_transport( geom = "linear", diam = 2.65, well_depth = 80.0, polar = 0.0, rot_relax = 4.0) ) species(name = "N", atoms = "N:1", thermo = ( NASA( [200.0, 1000.0], [2.499766430e+00, 5.021495940e-07, 1.930912110e-09, -4.946326290e-12, 2.740895060e-15, 5.607607100e+04, 4.194993260e+00] ), NASA( [1000.0, 6000.0], [2.416042450e+00, 1.746637660e-04, -1.188645620e-07, 3.018500540e-11, -2.032601590e-15, 5.610515120e+04, 4.649057060e+00] ) ), transport = gas_transport( geom = "atom", diam = 3.298, well_depth = 71.4, polar = 0.0, rot_relax = 0.0) ) species(name = "NNH", atoms = "H:1 N:2", thermo = ( NASA( [200.0, 1000.0], [4.254746320e+00, -3.450982980e-03, 1.377886990e-05, -1.332637440e-08, 4.410233970e-12, 2.883237930e+04, 3.285517620e+00] ), NASA( [1000.0, 6000.0], [3.427444230e+00, 3.232952340e-03, -1.172962990e-06, 1.905083560e-10, -1.144915060e-14, 2.880677400e+04, 6.392092330e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.798, well_depth = 71.4, polar = 0.0, rot_relax = 1.0) ) species(name = "N2H4", atoms = "H:4 N:2", thermo = ( NASA( [200.0, 1000.0], [3.834721490e+00, -6.491295550e-04, 3.768484630e-05, -5.007091820e-08, 2.033620640e-11, 1.008939250e+04, 5.752720300e+00] ), NASA( [1000.0, 6000.0], [4.939573570e+00, 8.750171870e-03, -2.993990580e-06, 4.672784180e-10, -2.730685990e-14, 9.282655480e+03, -2.694397720e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.23, well_depth = 205.0, polar = 4.26, rot_relax = 1.5) ) species(name = "N2H3", atoms = "H:3 N:2", thermo = ( NASA( [200.0, 1000.0], [3.421255050e+00, 1.349015900e-03, 2.234590710e-05, -2.997277320e-08, 1.209789700e-11, 2.581989560e+04, 7.831763090e+00] ), NASA( [1000.0, 6000.0], [4.044835660e+00, 7.311301860e-03, -2.476257990e-06, 3.837330210e-10, -2.231075730e-14, 2.532414200e+04, 2.884233920e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.9, well_depth = 200.0, polar = 0.0, rot_relax = 1.0) ) species(name = "N2H2", atoms = "H:2 N:2", thermo = ( NASA( [200.0, 1000.0], [4.910660310e+00, -1.077918800e-02, 3.865164890e-05, -3.865016980e-08, 1.348521340e-11, 2.282419010e+04, 9.102733960e-02] ), NASA( [1000.0, 6000.0], [1.311151170e+00, 9.001872080e-03, -3.149118240e-06, 4.814495810e-10, -2.718978910e-14, 2.338633410e+04, 1.640910670e+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.798, well_depth = 71.4, polar = 0.0, rot_relax = 1.0) ) species(name = "H2NN", atoms = "H:2 N:2", thermo = ( NASA( [200.0, 1000.0], [4.532040010e+00, -7.324185780e-03, 3.008037130e-05, -3.040005510e-08, 1.047006390e-11, 3.495800030e+04, 1.510741950e+00] ), NASA( [1000.0, 6000.0], [3.059036700e+00, 6.183823470e-03, -2.221711650e-06, 3.585392060e-10, -2.145329050e-14, 3.485301490e+04, 6.698935150e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.798, well_depth = 71.4, polar = 0.0, rot_relax = 1.0) ) species(name = "NH2OH", atoms = "H:3 O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [3.210160920e+00, 6.196716760e-03, 1.105949480e-05, -1.966682620e-08, 8.825165900e-12, -6.581484810e+03, 7.932935710e+00] ), NASA( [1000.0, 6000.0], [3.881125020e+00, 8.157084480e-03, -2.826155760e-06, 4.379309330e-10, -2.527246040e-14, -6.860184190e+03, 3.791561360e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.492, well_depth = 116.7, polar = 0.0, rot_relax = 1.0) ) species(name = "H2NO", atoms = "H:2 O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [3.932011390e+00, -1.640281650e-04, 1.391614090e-05, -1.627478530e-08, 6.003528340e-12, 6.711789750e+03, 4.588370380e+00] ), NASA( [1000.0, 6000.0], [3.755559140e+00, 5.162193540e-03, -1.763873870e-06, 2.750526920e-10, -1.606431430e-14, 6.518261770e+03, 4.309330530e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.492, well_depth = 116.7, polar = 0.0, rot_relax = 1.0) ) species(name = "HNOH", atoms = "H:2 O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [3.956082480e+00, -3.026110200e-03, 2.568743960e-05, -3.156451200e-08, 1.240845740e-11, 1.091997900e+04, 5.559509830e+00] ), NASA( [1000.0, 6000.0], [3.983219330e+00, 4.888463740e-03, -1.650866370e-06, 2.553714460e-10, -1.483085610e-14, 1.057801060e+04, 3.625828380e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.492, well_depth = 116.7, polar = 0.0, rot_relax = 1.0) ) species(name = "HNO", atoms = "H:1 O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [4.553261600e+00, -5.845316880e-03, 1.888537440e-05, -1.760398930e-08, 5.728896210e-12, 1.163156030e+04, 1.668508410e+00] ), NASA( [1000.0, 6000.0], [3.241290530e+00, 2.723771930e-03, -1.606332960e-07, -9.791349820e-11, 1.171039440e-14, 1.177457440e+04, 7.279136370e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.43, well_depth = 170.0, polar = 0.0, rot_relax = 1.0, dipole= 1.62000046234) ) species(name = "HON", atoms = "H:1 O:1 N:1", thermo = ( NASA( [200.0, 1000.0], [4.152724500e+00, -3.878264020e-03, 2.054760310e-05, -2.490494830e-08, 9.873654620e-12, 2.460370980e+04, 4.566363210e+00] ), NASA( [1000.0, 6000.0], [4.120446560e+00, 2.287381220e-03, -7.146853620e-07, 1.033323840e-10, -5.704841000e-15, 2.436439630e+04, 3.388576650e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.492, well_depth = 116.7, polar = 0.0, rot_relax = 1.0) ) species(name = "NO2", atoms = "O:2 N:1", thermo = ( NASA( [200.0, 1000.0], [3.787126960e+00, -4.295768340e-04, 1.373838180e-05, -1.742641400e-08, 6.712496440e-12, 2.895001240e+03, 6.965921620e+00] ), NASA( [1000.0, 6000.0], [4.904822850e+00, 2.144744980e-03, -8.126540590e-07, 1.555119570e-10, -1.041139630e-14, 2.289589790e+03, -2.335670180e-01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.852, well_depth = 333.59, polar = 0.0, rot_relax = 1.0, dipole= 0.400000114159) ) species(name = "HONO", atoms = "H:1 O:2 N:1", thermo = ( NASA( [200.0, 1000.0], [3.164164380e+00, 8.505177730e-03, 5.485615730e-07, -8.276564740e-09, 4.399571510e-12, -1.077440860e+04, 1.002319410e+01] ), NASA( [1000.0, 6000.0], [5.791446410e+00, 3.646307320e-03, -1.291127650e-06, 2.064982330e-10, -1.221386790e-14, -1.159743430e+04, -4.071453490e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.95, well_depth = 350.0, polar = 0.0, rot_relax = 1.0, dipole= 1.63900046777) ) species(name = "HNO2", atoms = "H:1 O:2 N:1", thermo = ( NASA( [200.0, 1000.0], [4.037793470e+00, -4.461231090e-03, 3.194408150e-05, -3.793594900e-08, 1.445708850e-11, -6.530882360e+03, 5.906200970e+00] ), NASA( [1000.0, 6000.0], [4.663585040e+00, 4.898543510e-03, -1.796941930e-06, 2.944203610e-10, -1.782355770e-14, -7.252163340e+03, -3.060536400e-02] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.95, well_depth = 350.0, polar = 0.0, rot_relax = 1.0, dipole= 1.63900046777) ) species(name = "NO3", atoms = "O:3 N:1", thermo = ( NASA( [200.0, 1000.0], [3.355868500e+00, 1.065454360e-02, -2.866904940e-06, -5.147116110e-09, 3.085322860e-12, 7.475349310e+03, 8.947865160e+00] ), NASA( [1000.0, 6000.0], [7.375691460e+00, 2.217330030e-03, -5.756957890e-07, 6.697754240e-11, -2.589347000e-15, 6.224455770e+03, -1.249453230e+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.2, well_depth = 400.0, polar = 0.0, rot_relax = 1.0, dipole= 0.200000057079) ) species(name = "HONO2", atoms = "H:1 O:3 N:1", thermo = ( NASA( [200.0, 1000.0], [1.559750560e+00, 2.015021690e-02, -1.152172960e-05, -2.318912300e-09, 3.175805520e-12, -1.739558710e+04, 1.772946770e+01] ), NASA( [1000.0, 6000.0], [8.030612570e+00, 4.463683360e-03, -1.722727790e-06, 2.916116060e-10, -1.804873620e-14, -1.930337640e+04, -1.625434210e+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 4.2, well_depth = 400.0, polar = 0.0, rot_relax = 1.0, dipole= 0.200000057079) ) species(name = "N2O", atoms = "O:1 N:2", thermo = ( NASA( [200.0, 1000.0], [2.139422900e+00, 1.218008740e-02, -1.591894150e-05, 1.209200390e-08, -3.851259150e-12, 8.870086220e+03, 1.124775340e+01] ), NASA( [1000.0, 6000.0], [4.806413820e+00, 2.653074430e-03, -9.707973970e-07, 1.625901500e-10, -9.967381540e-15, 8.197982190e+03, -2.106078010e+00] ) ), transport = gas_transport( geom = "linear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "AR", atoms = "Ar:1", thermo = ( NASA( [200.0, 1000.0], [2.499886110e+00, 2.130379600e-07, 8.973207720e-10, -2.313957520e-12, 1.302013930e-15, -7.453544810e+02, 4.380243670e+00] ), NASA( [1000.0, 6000.0], [2.499891760e+00, 1.561348370e-07, -7.761085570e-11, 1.529280850e-14, -1.053044930e-18, -7.453284030e+02, 4.380298350e+00] ) ), transport = gas_transport( geom = "atom", diam = 3.33, well_depth = 136.5, polar = 0.0, rot_relax = 0.0) ) species(name = "HE", atoms = "He:1", thermo = ( NASA( [200.0, 1000.0], [2.499762930e+00, 1.010134320e-06, -8.245784650e-10, -6.859833060e-13, 7.247518560e-16, -7.453409170e+02, 9.298003150e-01] ), NASA( [1000.0, 6000.0], [2.499856090e+00, 2.193653920e-07, -1.075250850e-10, 2.071980410e-14, -1.393586120e-18, -7.453091550e+02, 9.295350140e-01] ) ), transport = gas_transport( geom = "atom", diam = 2.576, well_depth = 10.2, polar = 0.0, rot_relax = 0.0) ) species(name = "N2", atoms = "N:2", thermo = ( NASA( [200.0, 1000.0], [3.536035210e+00, -1.582709440e-04, -4.269842510e-07, 2.375425900e-09, -1.397082060e-12, -1.047496450e+03, 2.946037240e+00] ), NASA( [1000.0, 6000.0], [2.938029700e+00, 1.418380300e-03, -5.032810450e-07, 8.075554640e-11, -4.760642750e-15, -9.171809900e+02, 5.955219850e+00] ) ), transport = gas_transport( geom = "linear", diam = 3.621, well_depth = 97.53, polar = 1.76, rot_relax = 4.0) ) species(name = "t-ONNH", atoms = "H:1 O:1 N:2", thermo = ( NASA( [300.0, 1000.0], [2.206173700e+00, 1.101535500e-02, -6.361091900e-06, 1.227321700e-09, 3.404342700e-14, 2.326764000e+04, 1.429164600e+01] ), NASA( [1000.0, 4000.0], [4.335456900e+00, 5.930978800e-03, -2.659326400e-06, 5.597875500e-10, -4.509459800e-14, 2.262933400e+04, 3.058868200e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "c-ONNH", atoms = "H:1 O:1 N:2", thermo = ( NASA( [300.0, 1000.0], [2.227135200e+00, 1.183823500e-02, -8.602981400e-06, 3.489445200e-09, -7.544598500e-13, 2.631066000e+04, 1.415184300e+01] ), NASA( [1000.0, 4000.0], [4.426238300e+00, 5.937065600e-03, -2.689569000e-06, 5.697159900e-10, -4.607680500e-14, 2.567926000e+04, 2.701587800e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "ONHN", atoms = "H:1 O:1 N:2", thermo = ( NASA( [300.0, 1000.0], [2.411948600e+00, 9.373293000e-03, -2.538925200e-06, -2.065547000e-09, 1.013077100e-12, 3.482662100e+04, 1.374465300e+01] ), NASA( [1000.0, 4000.0], [4.245420000e+00, 6.261816700e-03, -2.879725500e-06, 6.165973500e-10, -5.026190200e-14, 3.420462000e+04, 3.733145400e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "H2NNO2", atoms = "H:2 O:2 N:2", thermo = ( NASA( [300.0, 1000.0], [3.285924700e-01, 2.911332200e-02, -2.945414600e-05, 1.681957600e-08, -4.248912600e-12, -2.136296700e+01, 2.302645400e+01] ), NASA( [1000.0, 4000.0], [6.127531100e+00, 9.948768100e-03, -4.344342800e-06, 8.978767400e-10, -7.140124500e-14, -1.463036500e+03, -6.158687400e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "t-HNN(O)OH", atoms = "H:2 O:2 N:2", thermo = ( NASA( [300.0, 1000.0], [-1.319767500e-01, 3.240683400e-02, -3.566384400e-05, 2.167523100e-08, -5.640702800e-12, 9.124621700e+03, 2.490413700e+01] ), NASA( [1000.0, 4000.0], [6.458506500e+00, 9.551943700e-03, -4.152716500e-06, 8.557151800e-10, -6.790669500e-14, 7.548194400e+03, -7.975342100e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) species(name = "c-HNN(O)OH", atoms = "H:2 O:2 N:2", thermo = ( NASA( [300.0, 1000.0], [-3.876921400e-02, 3.320563400e-02, -3.807087900e-05, 2.397157100e-08, -6.378155700e-12, 4.428378400e+03, 2.437609500e+01] ), NASA( [1000.0, 4000.0], [6.660402800e+00, 9.285935500e-03, -4.016074000e-06, 8.243689400e-10, -6.523179500e-14, 2.861669800e+03, -8.870346900e+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.828, well_depth = 232.4, polar = 0.0, rot_relax = 1.0) ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # ***************************************************************************** # H2/O2 subset * # ***************************************************************************** # Reaction 1 reaction('H + O2 <=> O + OH', [1.000000e+14, 0.0, 15286.0]) # Hong et al., Proc. Comb. Inst. 33:309-316 (2011) # Reaction 2 reaction('O + H2 <=> OH + H', [3.800000e+12, 0.0, 7948.0], options='duplicate') # Reaction 3 reaction('O + H2 <=> OH + H', [8.800000e+14, 0.0, 19175.0], options='duplicate') # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Reaction 4 reaction('OH + H2 <=> H + H2O', [2.200000e+08, 1.51, 3430.0]) # Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) # OH+OH=O+H2O 1.4E07 1.689 -1167 ! # DUPLICATE # OH+OH=O+H2O -2.7E10 0.567 0 ! # DUPLICATE # M. Sangwan, L. N. Krasnoperov, J Phys Chem A 116 (2012) 1181711822. # Reaction 5 reaction('OH + OH <=> O + H2O', [2.000000e+07, 1.651, 631.0], options='duplicate') # Reaction 6 reaction('OH + OH <=> O + H2O', [2.600000e+11, -0.057, -827.0], options='duplicate') # HH: Refitted (400-3000 K) for better stability of the solvers (avoiding negative 'A') 16-04-08 # Reaction 7 three_body_reaction('H2 + M <=> H + H + M', [4.600000e+19, -1.4, 104380.0], efficiencies='AR:0.0 H2:2.5 H2O:12.0') # Reaction 8 reaction('H2 + AR <=> H + H + AR', [5.800000e+18, -1.1, 104380.0]) # Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) # Reaction 9 three_body_reaction('H + O + M <=> OH + M', [4.700000e+18, -1.0, 0.0], efficiencies='AR:0.75 H2:2.5 H2O:12.0') # Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) # Reaction 10 three_body_reaction('O + O + M <=> O2 + M', [1.900000e+13, 0.0, -1788.0], efficiencies='AR:0.0 H2:2.5 H2O:12.0') # Tsang W Hampson RF JPCRD 15:1087 1986 # Reaction 11 three_body_reaction('H2O + M <=> H + OH + M', [6.100000e+27, -3.322, 120790.0], efficiencies='H2:3.0 H2O:0.0 N2:2.0 O2:1.5') # Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) # Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) # Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) # Reaction 12 reaction('H2O + H2O <=> H + OH + H2O', [1.000000e+26, -2.44, 120180.0]) # Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) # ! # Reaction 13 # ================================================================================= # MAIN BATH GAS IS N2 (comment this reaction otherwise) falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.700000e+12, 0.44, 0.0], kf0=[6.366000e+20, -1.72, 524.8], efficiencies='AR:0.67 H2:2.0 H2O:14.0 O2:0.78', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # ================================================================================= # MAIN BATH GAS IS AR (comment this reaction otherwise) #falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', # kf=[4.700000e+12, 0.44, 0.0], # kf0=[9.042000e+19, -1.50, 492.2], # efficiencies='N2:1.5 H2:3.0 H2O:21.0 O2:1.1', # falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # ================================================================================= # High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000) # Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313 # Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008) # Reaction 14 reaction('HO2 + H <=> H2 + O2', [2.800000e+06, 2.09, -1451.0]) # Michael et al., Proc. Comb. Inst. 28:1471 (2000) # Scaled by 0.75 Burke et al. (2012) # Reaction 15 reaction('HO2 + H <=> OH + OH', [7.100000e+13, 0.0, 295.0]) # Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) # Reaction 16 reaction('HO2 + H <=> H2O + O', [1.400000e+12, 0.0, 0.0]) # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Reaction 17 reaction('HO2 + O <=> O2 + OH', [2.900000e+10, 1.0, -724.0]) # Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002) # Scaled by 0.60 by Burke et al. 2012 # Reaction 18 reaction('HO2 + OH <=> H2O + O2', [1.900000e+20, -2.49, 584.0], options='duplicate') # Reaction 19 reaction('HO2 + OH <=> H2O + O2', [1.200000e+09, 1.24, -1310.0], options='duplicate') # M. P. Burke, S. J. Klippenstein, L. B. Harding, Proc Combust Inst 34 (2013) 547555. # Reaction 20 reaction('HO2 + HO2 <=> H2O2 + O2', [1.200000e+09, 0.7712, -1825.0], options='duplicate') # Reaction 21 reaction('HO2 + HO2 <=> H2O2 + O2', [1.300000e+12, 0.295, 7397.0], options='duplicate') # D. D. Y. Zhou, K. Han, P. Zhang, L. B. Harding, M. J. Davis, R. T. Skodje, J Phys Chem A 116 (2012) 20892100. # Reaction 22 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.000000e+12, 0.9, 48749.0], kf0=[2.500000e+24, -2.3, 48749.0], efficiencies='AR:1.0 H2:3.7 H2O:7.5 H2O2:7.7 N2:1.5 O2:1.2', falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) # Troe, Combust. Flame 158:594-601 (2011) # Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) # Reaction 23 reaction('H2O2 + H <=> H2O + OH', [2.400000e+13, 0.0, 3970.0]) # Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) # Reaction 24 reaction('H2O2 + H <=> HO2 + H2', [4.800000e+13, 0.0, 7950.0]) # Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) # Reaction 25 reaction('H2O2 + O <=> HO2 + OH', [9.600000e+06, 2.0, 3970.0]) # Tsang W Hampson RF JPCRD 15:1087 1986 # Reaction 26 reaction('H2O2 + OH <=> HO2 + H2O', [1.700000e+12, 0.0, 318.0], options='duplicate') # Reaction 27 reaction('H2O2 + OH <=> HO2 + H2O', [7.600000e+13, 0.0, 7270.0], options='duplicate') # Hong et al., J. Phys. Chem. A 114 (2010) 57185727 # ************************************************************************ # NH3 subset * # ************************************************************************ # Reaction 28 falloff_reaction('NH2 + H (+ M) <=> NH3 (+ M)', kf=[1.600000e+14, 0.0, 0.0], kf0=[3.600000e+22, -1.76, 0.0], falloff=Troe(A=0.5, T3=1e-30, T1=1e+30, T2=1e+30)) # Altinay, G. Macdonald, R.G. J Phys Chem A 119 7593-7610 2015 # extrapolates fairly well to CEC94 values for reverse step # Reaction 29 reaction('NH3 + H <=> NH2 + H2', [6.400000e+05, 2.39, 10171.0]) # Michael JV Sutherland JW Klemm RB JPC 90:497 1986 # Reaction 30 reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) # Sutherland JW Patterson PM Klemm RB JPC 94:2471 1990 # Reaction 31 reaction('NH3 + OH <=> NH2 + H2O', [2.000000e+06, 2.04, 566.0]) # Salimian S, Hanson RK, Kruger CH. Int J Chem Kin 1984;16:725. # Reaction 32 reaction('NH3 + HO2 <=> NH2 + H2O2', [3.000000e+11, 0.0, 22000.0]) # JAM est # Reaction 33 reaction('NH + H2 <=> NH2 + H', [2.100000e+13, 0.0, 15417.0]) # M.-K. Bahng and R.G. Macdonald # Determination of the Rate Constants for the Radical-Radical Reactions NH2 + NH and NH2 + H2 at 293 K}", # J. Chem. Phys. A 113 2415-2423 2009 # Reaction 34 reaction('NH2 + O <=> HNO + H', [6.600000e+14, -0.5, 0.0]) # J.A. Miller M.D. Smooke R.M. Green R.J. Kee, # Kinetic modeling of the oxidation of ammonia in flames # Combust. Sci. Technol. 34, 149-176, 1983 # NH2+O=HNO+H 6.6E13 0.000 0 ! # Inomata S Washida N JPCA 103:5023-5031 1999 # Dransfeld P Hack W Kurzke H Temps F Wagner HGg PCI 20:655 1984 # Adamson JD Farhat SK Morter CL Glass GP Curl RF Philips LF JPC 98:5665 1994 # Reaction 35 reaction('NH2 + O <=> NH + OH', [7.000000e+12, 0.0, 0.0], options='duplicate') # Reaction 36 reaction('NH2 + O <=> NH + OH', [8.600000e-01, 4.01, 1673.0], options='duplicate') # Inomata S Washida N JPCA 103:5023-5031 1999 # Dransfeld P Hack W Kurzke H Temps F Wagner HGg PCI 20:655 1984 # Adamson JD Farhat SK Morter CL Glass GP Curl RF Philips LF JPC 98:5665 1994 # Duan X Page M JCP 102:6121-6127 1995 # Reaction 37 reaction('NH2 + OH <=> NH + H2O', [3.300000e+06, 1.949, -217.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 38 reaction('NH2 + HO2 <=> NH3 + O2', [1.700000e+04, 1.55, 2027.0]) # Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (1 atm). # Reaction 39 reaction('NH2 + HO2 <=> H2NO + OH', [2.500000e+17, -1.28, 1166.0]) # NH2+HO2=H2NO+OH 5.0E13 0.000 0 ! ktot (high pressure limit) # Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (ktot for nh2+ho2). # Reaction 40 reaction('NH2 + HO2 <=> HNO + H2O', [1.600000e+07, 0.55, 525.0], options='duplicate') # Reaction 41 reaction('NH2 + HO2 <=> HNO + H2O', [5.700000e+15, -1.12, 707.0], options='duplicate') # Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. # Reaction 42 reaction('NH2 + HO2 <=> HON + H2O', [2.100000e+07, 0.64, 811.0]) # Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. # Reaction 43 reaction('NH2 + O2 <=> H2NO + O', [2.600000e+11, 0.4872, 29050.0]) # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 44 reaction('NH2 + O2 <=> HNO + OH', [2.900000e-02, 3.764, 18185.0]) # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 45 reaction('NH2 + NH2 <=> NH3 + NH', [5.600000e+00, 3.53, 552.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 46 reaction('NH2 + NH <=> NH3 + N', [9.600000e+03, 2.46, 107.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 47 reaction('NH2 + N <=> N2 + H + H', [7.000000e+13, 0.0, 0.0]) # Whyte AR Phillips LF CPL 102:451 1983 # Reaction 48 reaction('NH2 + HNO <=> NH3 + NO', [5.900000e+02, 2.95, -3469.0]) # S. Xu, M.C. Lin, Int J Chem Kinet 41: 667677, 2009 # Reaction 49 reaction('NH2 + NO <=> N2 + H2O', [2.600000e+19, -2.369, 870.0]) # S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) # Reaction 50 reaction('NH2 + NO <=> NNH + OH', [4.300000e+10, 0.294, -866.0]) # S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) # Reaction 51 reaction('NH2 + HONO <=> NH3 + NO2', [7.100000e+01, 3.02, -4940.0]) # Mebel AM, Diau EWG, Lin MC, Morokuma K. J Phys Chem 1996;100:7517-7525. # Reaction 52 reaction('NH2 + NO2 <=> H2NO + NO', [8.600000e+11, 0.11, -1186.0]) # P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # # Reaction 53 # reaction('NH2 + NO2 <=> N2O + H2O', [2.200000e+11, 0.11, -1186.0]) # # P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # This reaction has been modified and readded to the bottom of this file. # Reaction 54 reaction('NH + H <=> N + H2', [3.000000e+13, 0.0, 0.0]) # Davidson DF Kohse-Hoinghaus K Chang AY Hanson RK IJCK 22:513 1990 (reverse) # Reaction 55 reaction('NH + O <=> NO + H', [9.200000e+13, 0.0, 0.0]) # Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 1994 # Reaction 56 reaction('NH + OH <=> HNO + H', [3.200000e+14, -0.376, -46.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 57 reaction('NH + OH <=> N + H2O', [1.600000e+07, 1.733, -576.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 58 reaction('NH + O2 <=> HNO + O', [2.400000e+13, 0.0, 13850.0]) # #r # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Final value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 # NH+O2=HNO+O 4.6E05 2.000 6500 ! # Miller JA, Melius CF. Symp (Int) Combust 1992;24:719-26. # Preliminary value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 # Reaction 59 reaction('NH + O2 <=> NO + OH', [9.900000e+10, 0.0, 1530.0]) # #r # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Final value Used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 # NH+O2=HNO+O 1.3E06 1.500 100 ! # Miller JA, Melius CF. Symp (Int) Combust 1992;24:719-26. # Preliminary value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 # Reaction 60 reaction('NH + NH <=> NH2 + N', [5.700000e-01, 3.88, 342.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 61 reaction('NH + N <=> N2 + H', [3.000000e+13, 0.0, 0.0]) # JAM est # # Reaction 62 # reaction('NH + NO <=> N2O + H', [2.700000e+15, -0.78, 20.0]) # # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # # P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # This reaction has been modified and readded to the bottom of this file. # # Reaction 63 # reaction('NH + NO <=> N2 + OH', [6.800000e+14, -0.78, 20.0]) # # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # # P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # This reaction has been modified and readded to the bottom of this file. # Reaction 64 reaction('NH + HONO <=> NH2 + NO2', [1.000000e+13, 0.0, 0.0]) # JAM est # Reaction 65 reaction('NH + NO2 <=> N2O + OH', [4.100000e+12, 0.0, 0.0]) # Harrison JA Whyte AR Phillips LF CPL 129:346 1986 # Reaction 66 reaction('NH + NO2 <=> HNO + NO', [5.900000e+12, 0.0, 0.0]) # Harrison JA Whyte AR Phillips LF CPL 129:346 1986 # Reaction 67 reaction('N + OH <=> NO + H', [3.800000e+13, 0.0, 0.0]) # Flower WL Hanson RK Kruger CH CST 15:115 1977 # Howard MJ Smith IWM CPL 69:40 1980 # Reaction 68 reaction('N + O2 <=> NO + O', [5.900000e+09, 1.0, 6280.0]) # #r # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Reaction 69 reaction('N + NO <=> N2 + O', [9.400000e+12, 0.14, 0.0]) # M. Abian, M.U. Alzueta, P. Glarborg, Int. J. Chem. Kinet. 47 (2015) 518-532. # Reaction 70 reaction('NNH <=> N2 + H', [1.000000e+09, 0.0, 0.0]) # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 71 reaction('NNH + H <=> N2 + H2', [1.000000e+14, 0.0, 0.0]) # JAM est # # Reaction 72 # reaction('NNH + O <=> N2O + H', [1.900000e+14, -0.274, -22.0]) # # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # This reaction has been modified and readded to the bottom of this file. # # Reaction 73 # reaction('NNH + O <=> N2 + OH', [1.200000e+13, 0.145, -217.0]) # # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # This reaction has been modified and readded to the bottom of this file. # # Reaction 74 # reaction('NNH + O <=> NH + NO', [5.200000e+11, 0.381, -409.0]) # # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # This reaction has been modified and readded to the bottom of this file. # Reaction 75 reaction('NNH + OH <=> N2 + H2O', [5.000000e+13, 0.0, 0.0]) # JAM est # Reaction 76 reaction('NNH + O2 <=> N2 + HO2', [5.600000e+14, -0.385, -13.0]) # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 77 reaction('NNH + NH <=> N2 + NH2', [5.000000e+13, 0.0, 0.0]) # JAM est # Reaction 78 reaction('NNH + NH2 <=> N2 + NH3', [5.000000e+13, 0.0, 0.0]) # JAM est # Reaction 79 reaction('NNH + NO <=> N2 + HNO', [5.000000e+13, 0.0, 0.0]) # JAM est # Reaction 80 falloff_reaction('NH2OH (+ M) <=> NH2 + OH (+ M)', kf=[1.400000e+20, -1.31, 64080.0], kf0=[5.400000e+37, -5.96, 66783.0], falloff=Troe(A=0.31, T3=1e-30, T1=1e+30, T2=1e+30)) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 81 reaction('NH2OH + H <=> HNOH + H2', [4.800000e+08, 1.5, 6249.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 82 reaction('NH2OH + H <=> H2NO + H2', [2.400000e+08, 1.5, 5067.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 83 reaction('NH2OH + O <=> HNOH + OH', [3.300000e+08, 1.5, 3865.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 84 reaction('NH2OH + O <=> H2NO + OH', [1.700000e+08, 1.5, 3010.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 85 reaction('NH2OH + OH <=> HNOH + H2O', [1.500000e+04, 2.61, -3537.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 86 reaction('NH2OH + OH <=> H2NO + H2O', [1.500000e+05, 2.28, -1296.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 87 reaction('NH2OH + NH2 <=> HNOH + NH3', [1.100000e-01, 4.0, -97.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 88 reaction('NH2OH + NH2 <=> H2NO + NH3', [9.500000e+00, 3.42, -1013.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 89 reaction('NH2OH + NH <=> HNOH + NH2', [2.900000e-03, 4.4, 1564.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 90 reaction('NH2OH + NH <=> H2NO + NH2', [1.500000e-03, 4.6, 2424.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 91 reaction('NH2OH + HO2 <=> HNOH + H2O2', [2.900000e+04, 2.69, 9557.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 92 reaction('NH2OH + HO2 <=> H2NO + H2O2', [1.400000e+04, 2.69, 6418.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 93 three_body_reaction('H2NO + M <=> HNO + H + M', [2.800000e+24, -2.83, 64915.0], efficiencies='H2O:10.0') # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 94 three_body_reaction('H2NO + M <=> HNOH + M', [1.100000e+29, -4.0, 44000.0], efficiencies='H2O:10.0') # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 95 reaction('H2NO + H <=> HNO + H2', [3.000000e+07, 2.0, 2000.0]) # JAM est # Reaction 96 reaction('H2NO + H <=> NH2 + OH', [5.000000e+13, 0.0, 0.0]) # JAM est # Reaction 97 reaction('H2NO + O <=> HNO + OH', [3.000000e+07, 2.0, 2000.0]) # JAM est # Reaction 98 reaction('H2NO + OH <=> HNO + H2O', [1.000000e+14, 0.0, 0.0]) # Sun F DeSain JD Scott G Hung PY Thompson RI Glass GP Curl RF JPCA 105:6121-6128 2001 # Reaction 99 reaction('H2NO + HO2 <=> HNO + H2O2', [2.900000e+04, 2.69, -1600.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 100 reaction('H2NO + O2 <=> HNO + HO2', [2.300000e+02, 2.994, 16500.0]) # See P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # H2NO+O2=HNO+HO2 2.3E02 2.994 18900 ! # Y. Song, H. Hashemi, J.M. Christensen, C. Zou, P. Marshall, P. Glarborg, Fuel 181 (2016) 358-365. # Reaction 101 reaction('H2NO + NH2 <=> HNO + NH3', [3.000000e+12, 0.0, 1000.0]) # JAM est # Reaction 102 reaction('H2NO + NO <=> HNO + HNO', [2.000000e+04, 2.0, 13000.0]) # JAM est # Reaction 103 reaction('H2NO + NO2 <=> HONO + HNO', [4.400000e+04, 2.64, 4040.0]) # est as HNO+NO2 # Reaction 104 three_body_reaction('HNOH + M <=> HNO + H + M', [2.000000e+24, -2.84, 58934.0], efficiencies='H2O:10.0') # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 105 reaction('HNOH + H <=> NH2 + OH', [4.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 106 reaction('HNOH + H <=> HNO + H2', [4.800000e+08, 1.5, 378.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 107 reaction('HNOH + O <=> HNO + OH', [7.000000e+13, 0.0, 0.0], options='duplicate') # Reaction 108 reaction('HNOH + O <=> HNO + OH', [3.300000e+08, 1.5, -358.0], options='duplicate') # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 109 reaction('HNOH + OH <=> HNO + H2O', [2.400000e+06, 2.0, -1192.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 110 reaction('HNOH + HO2 <=> HNO + H2O2', [2.900000e+04, 2.69, -1600.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 111 reaction('HNOH + HO2 <=> NH2OH + O2', [2.900000e+04, 2.69, -1600.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 112 reaction('HNOH + O2 <=> HNO + HO2', [3.000000e+12, 0.0, 25000.0]) # JAM est # Reaction 113 reaction('HNOH + NH2 <=> NH3 + HNO', [1.800000e+06, 1.94, -1152.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 114 reaction('HNOH + NO2 <=> HONO + HNO', [6.000000e+11, 0.0, 2000.0]) # JAM est # Reaction 115 falloff_reaction('NO + H (+ M) <=> HNO (+ M)', kf=[1.500000e+15, -0.41, 0.0], kf0=[2.400000e+14, 0.206, -1550.0], efficiencies='N2:1.6', falloff=Troe(A=0.82, T3=1e-30, T1=1e+30, T2=1e+30)) # Tsang W JPCRD 20:221 1991 # Riley PS Cosic B Fontijn A IJCK 35:374 2003 # Reaction 116 reaction('HNO + H <=> NO + H2', [6.600000e+10, 0.94, 495.0]) # MT Nguyen S Zhang J Peeters TN TRuong MT Nguyen Chem Phys Lett 2004 388 94-99 # Reaction 117 reaction('HNO + O <=> NO + OH', [2.300000e+13, 0.0, 0.0]) # Inomata S Washida N JPCA 103:5023-5031 1999 # Reaction 118 reaction('HNO + OH <=> NO + H2O', [1.200000e+09, 1.189, 334.0]) # MT Nguyen S Zhang J Peeters TN TRuong MT Nguyen Chem Phys Lett 2004 388 94-99 # Reaction 119 reaction('HNO + HO2 <=> HNO2 + OH', [2.000000e+03, 2.36, 8980.0]) # SH Mousavipour SS Asemani J phys Chem A 2015 119 5553-5565 # Reaction 120 reaction('HNO + O2 <=> HO2 + NO', [2.000000e+13, 0.0, 16000.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 121 reaction('HNO + HNO <=> N2O + H2O', [9.000000e+08, 0.0, 3100.0]) # NBS91 Tsang W JPCRD 20:221 1991 # Reaction 122 reaction('HNO + NO2 <=> HONO + NO', [4.400000e+04, 2.64, 4040.0]) # Mebel AM Lin MC Morokuma K IJCK 30:729-736 1998 # Reaction 123 reaction('NO + HO2 <=> NO2 + OH', [2.100000e+12, 0.0, -497.0]) # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Reaction 124 falloff_reaction('NO + O (+ M) <=> NO2 (+ M)', kf=[1.300000e+15, -0.75, 0.0], kf0=[4.720000e+24, -2.87, 1550.0], falloff=Troe(A=0.75, T3=1000.0, T1=100000.0, T2=1e+30)) # N2 # LOW /7.56E19 -1.41 0/ ! AR # Tsang W JPCRD 20:221 1991 # Allen MT Yetter RA Dryer FL CF 109:449 1997 # Yarwood G Sutherland JW Wickramaaratchi MA Klemm RB JPC 95:8771 1991 (AR) # Reaction 125 reaction('NO2 + H <=> NO + OH', [1.300000e+14, 0.0, 362.0]) # Ko T Fontijn A JPC 95:3984-3987 1991 # Reaction 126 reaction('NO2 + O <=> NO + O2', [1.100000e+14, -0.52, 0.0]) # Bemand PP Clyne MAA Watson RT JCSFT2 70:564-576 1974 # Reaction 127 reaction('NO2 + HO2 <=> HONO + O2', [1.900000e+00, 3.32, 3044.0]) # CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) # Reaction 128 reaction('NO2 + HO2 <=> HNO2 + O2', [1.900000e+01, 3.26, 4983.0]) # CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) # Reaction 129 reaction('NO2 + NO2 <=> NO + NO + O2', [4.500000e+12, 0.0, 27599.0]) # Park J Giles ND Moore J Lin MC JPCA 102:10099 1998 # Reaction 130 reaction('NO2 + NO2 <=> NO3 + NO', [9.600000e+09, 0.73, 20900.0]) # Tsang W JPCRD 20:221 1991 # Reaction 131 falloff_reaction('NO + OH (+ M) <=> HONO (+ M)', kf=[1.100000e+14, -0.3, 0.0], kf0=[3.392000e+23, -2.5, 0.0], falloff=Troe(A=0.75, T3=1e-30, T1=1e+30, T2=1e+30)) # He # Fulle D Hamann HF Hippler H Troe J JCP 108:5391 1998 # Reaction 132 reaction('NO2 + H2 <=> HONO + H', [1.800000e+01, 3.51, 26300.0], options='duplicate') # Reaction 133 reaction('NO2 + H2 <=> HONO + H', [2.400000e+01, 3.62, 35800.0], options='duplicate') # J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 # Reaction 134 reaction('HONO + H <=> HNO + OH', [5.600000e+10, 0.86, 5000.0]) # Hsu CC Lin MC Mebel AM Melius CF JPCA 101:60 1997 # Reaction 135 reaction('HONO + H <=> NO + H2O', [8.100000e+06, 1.89, 3850.0]) # Hsu CC Lin MC Mebel AM Melius CF JPCA 101:60 1997 # Reaction 136 reaction('HONO + O <=> NO2 + OH', [1.200000e+13, 0.0, 5960.0]) # NBS91 Tsang W JPCRD 20:221 1991 # Reaction 137 reaction('HONO + OH <=> NO2 + H2O', [1.700000e+12, 0.0, -520.0]) # Burkholder JB Mellouki A Talukdar R Ravishankara AR IJCK 24:711 1992 # Reaction 138 reaction('HONO + NO2 <=> HONO2 + NO', [2.000000e+11, 0.0, 32700.0]) # Park J Giles ND Moore J Lin MC JPCA 102:10099 1998 # Reaction 139 reaction('HONO + HONO <=> NO + NO2 + H2O', [3.500000e-01, 3.64, 12140.0]) # Mebel AM Lin MC Melius CF JPCA 102:1803 1998 # Reaction 140 falloff_reaction('HNO2 (+ M) <=> HONO (+ M)', kf=[2.500000e+14, 0.0, 32300.0], kf0=[3.100000e+18, 0.0, 31500.0], falloff=Troe(A=1.149, T3=1e-30, T1=3125.0, T2=1e+30)) # CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) # Reaction 141 reaction('NO2 + H2 <=> HNO2 + H', [2.400000e+02, 3.15, 31100.0]) # J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 # Reaction 142 reaction('HNO2 + O <=> NO2 + OH', [1.700000e+08, 1.5, 2000.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 143 reaction('HNO2 + OH <=> NO2 + H2O', [4.000000e+13, 0.0, 0.0]) # CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) # Reaction 144 falloff_reaction('NO2 + O (+ M) <=> NO3 (+ M)', kf=[3.500000e+12, 0.24, 0.0], kf0=[2.500000e+20, -1.5, 0.0], falloff=Troe(A=0.71, T3=1e-30, T1=1700.0, T2=1e+30)) # Hahn J Luther K Troe J PCCP 2:5098 2000 # Reaction 145 reaction('NO3 + H <=> NO2 + OH', [6.000000e+13, 0.0, 0.0]) # Becker E Rahman MM Schindler RN BBPC 96:776 1992 # Reaction 146 reaction('NO3 + O <=> NO2 + O2', [1.000000e+13, 0.0, 0.0]) # Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data 1992, 21, 11251568. # Reaction 147 reaction('NO3 + OH <=> NO2 + HO2', [1.400000e+13, 0.0, 0.0]) # Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data 1992, 21, 11251568. # Reaction 148 reaction('NO3 + HO2 <=> NO2 + O2 + OH', [1.500000e+12, 0.0, 0.0]) # Becker E Rahman MM Schindler RN BBPC 96:776 1992 # Reaction 149 reaction('NO3 + NO2 <=> NO + NO2 + O2', [5.000000e+10, 0.0, 2940.0]) # DeMore WB Sander SP Golden DM Molina MJ Hampson RF Kurylo MJ Howard CJ Ravishankara AR JPL P 90-1:1 1990 # Reaction 150 falloff_reaction('NO2 + OH (+ M) <=> HONO2 (+ M)', kf=[3.000000e+13, 0.0, 0.0], kf0=[2.938000e+25, -3.0, 0.0], falloff=Troe(A=0.4, T3=1e-30, T1=1e+30, T2=1e+30)) # Fc=0.4 # Troe J IJCK 33:878 2001 # Reaction 151 reaction('HONO2 + H <=> H2 + NO3', [5.600000e+08, 1.5, 16400.0]) # Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 # Reaction 152 reaction('HONO2 + H <=> H2O + NO2', [6.100000e+01, 3.3, 6285.0]) # Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 # Reaction 153 reaction('HONO2 + H <=> OH + HONO', [3.800000e+05, 2.3, 6976.0]) # Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 # Reaction 154 reaction('HONO2 + OH <=> H2O + NO3', [1.000000e+10, 0.0, -1240.0]) # Lamb JJ Mozurkewich M Benson SW JPC 88:6441-6448 1984 # Reaction 155 falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', kf=[9.900000e+10, 0.0, 57901.0], kf0=[6.000000e+14, 0.0, 57444.0], efficiencies='H2O:12.0 N2:1.7 O2:1.4') # Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 # Fc=1.167-1.25E-4T close to 1.0 over 300-2500 K range # Johnsson JE Glarborg P Dam-Johansen K PCI 24:917 1992 (TBE) # # Reaction 156 # reaction('N2O + H <=> N2 + OH', [6.400000e+07, 1.835, 13492.0]) # # SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. # Reaction 157 reaction('N2O + O <=> NO + NO', [9.200000e+13, 0.0, 27679.0]) # Meagher NE Anderson WR JPCA 104:6013-6031 2000 # Reaction 158 reaction('N2O + O <=> N2 + O2', [9.200000e+13, 0.0, 27679.0]) # P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. # Reaction 159 reaction('N2O + OH <=> N2 + HO2', [1.300000e-02, 4.72, 36560.0]) # Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 # Reaction 160 reaction('N2O + OH <=> HNO + NO', [1.200000e-04, 4.33, 25080.0]) # Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 # Reaction 161 reaction('N2O + NO <=> NO2 + N2', [5.300000e+05, 2.23, 46280.0]) # Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 # ************************************************************************ # N2 amine subset * # ************************************************************************ # Reaction 162 reaction('NH2 + NH2 <=> N2H2 + H2', [1.700000e+08, 1.62, 11783.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 163 reaction('NH2 + NH2 <=> H2NN + H2', [7.200000e+04, 1.88, 8802.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 164 reaction('NH2 + NH <=> N2H2 + H', [4.300000e+14, -0.272, -77.0]) # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 165 reaction('HNOH + NH2 <=> N2H3 + OH', [1.000000e+01, 3.46, -467.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 166 reaction('HNOH + NH2 <=> H2NN + H2O', [8.800000e+16, -1.08, 1113.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 167 falloff_reaction('NH2 + NH2 (+ M) <=> N2H4 (+ M)', kf=[5.600000e+14, -0.414, 66.0], kf0=[1.600000e+34, -5.49, 1987.0], falloff=Troe(A=0.31, T3=1e-30, T1=1e+30, T2=1e+30)) # Fc=0.31 # SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. # Reaction 168 reaction('N2H4 <=> H2NN + H2', [1.400000e+14, 0.0, 74911.0]) # D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 # Reaction 169 reaction('N2H4 + H <=> N2H3 + H2', [7.000000e+12, 0.0, 2500.0]) # Vaghjiani GL IJCK 27:777 1995 # N2H4+H=N2H3+H2 4.5E07 1.800 2613 ! # D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 (factor 7 low at 300 K) # Reaction 170 reaction('N2H4 + H <=> NH3 + NH2', [2.300000e+05, 1.42, 8202.0]) # D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 (factor 7 low at 300 K) # Reaction 171 reaction('N2H4 + O <=> N2H3 + OH', [1.500000e+11, 0.0, -1270.0]) # Vaghjiani GL JPC 104:5479-5489 1996 # Vaghjiani GL JPCA 105:4682-4690 2001 # Reaction 172 reaction('N2H4 + O <=> N2H2 + H2O', [2.900000e+11, 0.0, -1270.0]) # Vaghjiani GL JPC 104:5479-5489 1996 # Vaghjiani GL JPCA 105:4682-4690 2001 # Non-OH products assumed # Reaction 173 reaction('N2H4 + OH <=> N2H3 + H2O', [1.300000e+13, 0.0, -318.0]) # Vaghjiani GL IJCK 33:354-362 2001 # Reaction 174 reaction('N2H4 + NH2 <=> N2H3 + NH3', [7.600000e-01, 4.0, 4048.0]) # Q.S. Li, X.A.F. Zhang # Direct dynamics study on the hydrogen abstraction reactions N2H4+R->N2H3+RH (R=NH2,CH3) # J. Chem. Phys. 125 064304 2006 # Reaction 175 reaction('N2H4 + NO <=> N2H3 + HNO', [6.000000e+01, 3.16, 30845.0]) # P. Raghunath and Y.H. Lin and M.C. Lin # Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes # Comp. Theor. Chem. 1046, 73-80, 2014 # Reaction 176 reaction('N2H4 + NO2 <=> N2H3 + HONO', [8.200000e+01, 3.13, 8860.0]) # P. Raghunath and Y.H. Lin and M.C. Lin # Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, # Comp. Theor. Chem. 1046, 73-80, 2014 # Reaction 177 reaction('N2H4 + NO2 <=> N2H3 + HNO2', [2.400000e-02, 4.14, 7946.0]) # P. Raghunath and Y.H. Lin and M.C. Lin # Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, # Comp. Theor. Chem. 1046, 73-80, 2014 # Reaction 178 reaction('N2H2 + H <=> N2H3', [1.300000e+14, 0.0, 3871.0]) # Zheng, JJ Rocha, RJ Pelegrini, M Ferrao, LFA Carvalho, EFV Roberto-Neto, O Machado, FBC Truhlar, DG # A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H+trans-N2H2 reactions # J. Chem. Phys. 18 184310 2012 # rough fit to 600-1500 K # Reaction 179 reaction('N2H3 + H <=> N2H2 + H2', [2.400000e+08, 1.5, -10.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 180 reaction('N2H3 + O <=> N2H2 + OH', [1.700000e+08, 1.5, -646.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 181 reaction('N2H3 + O <=> NH2 + HNO', [3.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 182 reaction('N2H3 + O => NH2 + NO + H', [3.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 183 reaction('N2H3 + OH <=> N2H2 + H2O', [1.200000e+06, 2.0, -1192.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 184 reaction('N2H3 + OH <=> H2NN + H2O', [3.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 185 reaction('N2H3 + OH <=> NH3 + HNO', [1.000000e+12, 0.0, 15000.0]) # JAM est # Reaction 186 reaction('N2H3 + HO2 <=> N2H2 + H2O2', [1.400000e+04, 2.69, -1600.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 187 reaction('N2H3 + HO2 <=> N2H4 + O2', [9.200000e+05, 1.94, 2126.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 188 reaction('N2H3 + NH2 <=> N2H2 + NH3', [9.200000e+05, 1.94, -1152.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 189 reaction('N2H3 + NH2 <=> H2NN + NH3', [3.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 190 reaction('N2H3 + NH <=> N2H2 + NH2', [2.000000e+13, 0.0, 0.0]) # JAM est # Reaction 191 three_body_reaction('N2H2 + M <=> NNH + H + M', [1.900000e+27, -3.05, 66107.0], efficiencies='H2O:7.0') # M=N2 # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 192 reaction('N2H2 + H <=> NNH + H2', [1.100000e+14, 0.0, 3128.0]) # Zheng, JJ Rocha, RJ Pelegrini, M Ferrao, LFA Carvalho, EFV Roberto-Neto, O Machado, FBC Truhlar, DG # A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H+trans-N2H2 reactions # J. Chem. Phys. 18 184310 2012 # rough fit to 600-1500 K # Reaction 193 reaction('N2H2 + O <=> NNH + OH', [3.300000e+08, 1.5, 497.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 194 reaction('N2H2 + O <=> NH2 + NO', [1.000000e+13, 0.0, 0.0]) # JAM est # Reaction 195 reaction('N2H2 + OH <=> NNH + H2O', [5.900000e+01, 3.4, 1360.0]) # Linder DP Duan X Page M JCP 104:6298 1996 # Reaction 196 reaction('N2H2 + NH2 <=> NNH + NH3', [8.800000e-02, 4.05, 1610.0]) # Linder DP Duan X Page M JCP 104:6298 1996 # Reaction 197 reaction('N2H2 + NH <=> NNH + NH2', [2.400000e+06, 2.0, -1192.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 198 reaction('N2H2 + NO <=> N2O + NH2', [4.000000e+12, 0.0, 11922.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 199 reaction('H2NN <=> NNH + H', [3.400000e+26, -4.83, 46228.0]) # 1 ATM # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 200 reaction('H2NN <=> N2 + H2', [2.500000e+14, 0.0, 52785.0]) # D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 # Reaction 201 reaction('H2NN <=> N2H2', [1.300000e+14, 0.0, 46931.0]) # D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 # Reaction 202 reaction('H2NN + H <=> NNH + H2', [4.800000e+08, 1.5, -894.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 203 reaction('H2NN + H <=> N2H2 + H', [7.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 204 reaction('H2NN + O <=> NNH + OH', [3.300000e+08, 1.5, -894.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 205 reaction('H2NN + O <=> NH2 + NO', [7.000000e+13, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 206 reaction('H2NN + OH <=> NNH + H2O', [2.400000e+06, 2.0, -1192.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 207 reaction('H2NN + OH => NH2 + NO + H', [2.000000e+12, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 208 reaction('H2NN + HO2 => NH2 + NO + OH', [9.000000e+12, 0.0, 0.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 209 reaction('H2NN + HO2 <=> NNH + H2O2', [2.900000e+04, 2.69, -1600.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 210 reaction('H2NN + O2 <=> NH2 + NO2', [1.500000e+12, 0.0, 5961.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # Reaction 211 reaction('H2NN + NH2 <=> NNH + NH3', [1.800000e+06, 1.94, -1152.0]) # Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 # ************************************************************************ # readded * # ************************************************************************ # Reaction 53 pdep_arrhenius('NH2 + NO2 <=> H2O + N2O', [(0.001, 'atm'), 1.2697200e+18, -2.1, 30.85], [(0.01, 'atm'), 1.2693000e+18, -2.1, 29.59], [(0.1, 'atm'), 1.3276400e+18, -2.1, 37.21], [(1.0, 'atm'), 2.8600400e+18, -2.19, 326.44], [(10.0, 'atm'), 2.6890600e+19, -2.45, 1590.7], [(100.0, 'atm'), 1.8694500e+20, -2.62, 4343.2], [(1000.0, 'atm'), 6.6011100e+17, -1.84, 7313.4]) # Reaction 62 reaction( "H + N2O <=> NH + NO", [1.17880E+21, -1.61, 37000.54]) # Reaction 63 reaction( "NH + NO <=> N2 + OH", [1.49913E+12, 0.01, -488.09]) # Reaction 72 reaction( "H + N2O <=> NNH + O", [1.85320E+19, -1.07, 48152.33]) # Reaction 73 reaction( "NNH + O <=> N2 + OH", [6.62520E+12, 0.05, -289.01]) # Reaction 74 reaction( "NNH + O <=> NH + NO", [8.11363E+11, 0.33, -328.22]) # Reaction 156 pdep_arrhenius('H + N2O <=> N2 + OH', [(0.001, 'atm'), 1.8247900e+03, 3.09, 10220.0], [(0.01, 'atm'), 5.9708300e+03, 2.95, 10580.0], [(0.1, 'atm'), 2.3249600e+04, 2.79, 10996.0], [(1.0, 'atm'), 1.3413400e+05, 2.57, 11537.0], [(10.0, 'atm'), 1.8615600e+06, 2.26, 12369.0], [(100.0, 'atm'), 7.9840900e+07, 1.81, 13662.0], [(1000.0, 'atm'), 9.3550300e+08, 1.53, 14915.0]) # ************************************************************************ # other * # ************************************************************************ # Reaction 212 pdep_arrhenius('H2NNO2 <=> t-HNN(O)OH', [(0.001, 'atm'), 3.2423300e+18, -3.52, 28786.0], [(0.01, 'atm'), 1.0076000e+20, -3.65, 30532.0], [(0.1, 'atm'), 2.6768200e+21, -3.76, 32244.0], [(1.0, 'atm'), 2.4965900e+22, -3.76, 33753.0], [(10.0, 'atm'), 2.4129600e+22, -3.51, 34795.0], [(100.0, 'atm'), 2.2190700e+20, -2.69, 34892.0], [(1000.0, 'atm'), 1.7872900e+16, -1.3, 34079.0]) # Reaction 213 pdep_arrhenius('H2NNO2 <=> c-HNN(O)OH', [(0.001, 'atm'), 2.2875700e+36, -9.13, 66578.0], [(0.01, 'atm'), 3.4961900e+35, -8.37, 65002.0], [(0.1, 'atm'), 2.0371000e+29, -6.14, 58651.0], [(1.0, 'atm'), 6.4525400e+30, -6.23, 52575.0], [(10.0, 'atm'), 1.6445900e+39, -8.22, 53562.0], [(100.0, 'atm'), 1.9787600e+42, -8.79, 55587.0], [(1000.0, 'atm'), 8.6082800e+39, -7.88, 56643.0]) # Reaction 214 pdep_arrhenius('H2NNO2 <=> NH2 + NO2', [(0.001, 'atm'), 4.2097600e+44, -10.7, 58550.0], [(0.01, 'atm'), 1.3346000e+40, -9.02, 56689.0], [(0.1, 'atm'), 1.5148800e+38, -8.12, 55242.0], [(1.0, 'atm'), 2.3778400e+39, -8.13, 55320.0], [(10.0, 'atm'), 1.6400900e+40, -8.03, 56160.0], [(100.0, 'atm'), 2.6437200e+39, -7.5, 56753.0], [(1000.0, 'atm'), 2.7333600e+36, -6.38, 56495.0]) # Reaction 215 pdep_arrhenius('H2NNO2 <=> H2O + N2O', [(0.001, 'atm'), 2.5244400e+52, -13.0, 59052.0], [(0.01, 'atm'), 3.3030600e+44, -10.2, 55899.0], [(0.1, 'atm'), 2.5072200e+42, -9.29, 54889.0], [(1.0, 'atm'), 2.4917200e+42, -9.02, 54947.0], [(10.0, 'atm'), 5.2930000e+42, -8.9, 55538.0], [(100.0, 'atm'), 6.5967300e+41, -8.46, 57105.0], [(1000.0, 'atm'), 8.9634200e+36, -6.91, 58327.0]) # Reaction 216 pdep_arrhenius('t-HNN(O)OH <=> c-HNN(O)OH', [(0.1, 'atm'), 8.9397300e+23, -5.07, 46582.0], [(1.0, 'atm'), 1.9064800e+28, -5.74, 42884.0], [(10.0, 'atm'), 1.0830200e+35, -7.13, 43183.0], [(100.0, 'atm'), 9.9224300e+38, -7.81, 44574.0], [(1000.0, 'atm'), 1.1944500e+39, -7.51, 45497.0]) # Reaction 217 pdep_arrhenius('t-HNN(O)OH <=> NH2 + NO2', [(0.001, 'atm'), 3.2114500e+20, -3.51, 42071.0], [(0.01, 'atm'), 3.5913200e+23, -4.18, 42448.0], [(0.1, 'atm'), 2.6749400e+27, -5.07, 42954.0], [(1.0, 'atm'), 6.1606900e+31, -6.04, 44050.0], [(10.0, 'atm'), 6.6772300e+34, -6.63, 45595.0], [(100.0, 'atm'), 2.0007900e+35, -6.5, 47205.0], [(1000.0, 'atm'), 1.9255300e+32, -5.39, 48150.0]) # Reaction 218 pdep_arrhenius('t-HNN(O)OH <=> H2O + N2O', [(0.001, 'atm'), 6.7496100e+24, -4.71, 41139.0], [(0.01, 'atm'), 7.8151500e+27, -5.37, 41637.0], [(0.1, 'atm'), 3.1923300e+31, -6.19, 42547.0], [(1.0, 'atm'), 1.7414000e+34, -6.76, 43473.0], [(10.0, 'atm'), 3.1531900e+35, -6.89, 44063.0], [(100.0, 'atm'), 1.6788700e+36, -6.84, 45112.0], [(1000.0, 'atm'), 4.0364300e+33, -5.87, 46034.0]) # Reaction 219 pdep_arrhenius('c-HNN(O)OH <=> NH2 + NO2', [(0.001, 'atm'), 1.0812400e+04, 0.45, 44733.0], [(0.01, 'atm'), 2.6581800e+16, -2.58, 52345.0], [(0.1, 'atm'), 5.4591500e+18, -2.95, 47164.0], [(1.0, 'atm'), 3.5359700e+25, -4.54, 43719.0], [(10.0, 'atm'), 9.5090200e+32, -6.25, 45143.0], [(100.0, 'atm'), 1.3269200e+36, -6.82, 48109.0], [(1000.0, 'atm'), 3.2102300e+34, -6.1, 50687.0]) # Reaction 220 pdep_arrhenius('c-HNN(O)OH <=> H2O + N2O', [(0.001, 'atm'), 1.1471500e+16, -2.67, 21110.0], [(0.01, 'atm'), 5.1296200e+17, -2.84, 22915.0], [(0.1, 'atm'), 1.1202600e+19, -2.92, 24613.0], [(1.0, 'atm'), 6.8439300e+19, -2.86, 26087.0], [(10.0, 'atm'), 4.6488400e+19, -2.54, 27090.0], [(100.0, 'atm'), 3.0015800e+17, -1.68, 27163.0], [(1000.0, 'atm'), 1.1815600e+14, -0.49, 26625.0]) # ************************************************************************ # HNNO subset * # ************************************************************************ # Reaction 221 falloff_reaction( "H + N2O (+M) <=> t-ONNH (+M)", kf = [17000, 3.05, 6530], kf0 = [1.27e+27, -3.48, 7030], efficiencies = "H2:3.0 H2O:21.0 O2:1.1 N2:1.5", falloff = Troe(A = 0.12, T3 = 1E-30, T1 = 1E+30)) # Reaction 222 falloff_reaction( "H + N2O (+M) <=> c-ONNH (+M)", kf = [0.0237, 4.81, 4790], kf0 = [1.23e+25, -2.94, 6770], efficiencies = "H2:3.0 H2O:21.0 O2:1.1 N2:1.5", falloff = Troe(A = 0.10, T3 = 1E-30, T1 = 1E+30)) # Reaction 223 falloff_reaction( "H + N2O (+M) <=> ONHN (+M)", kf = [5.91e-17, 9.29, 11900], kf0 = [4.80e+20, -1.93, 14400], efficiencies = "H2:3.0 H2O:21.0 O2:1.1 N2:1.5", falloff = Troe(A = 0.075, T3 = 1E-30, T1 = 1E+30)) # Reaction 224 falloff_reaction( "t-ONNH (+M) <=> c-ONNH (+M)", kf = [13400, 3.36, 23000], kf0 = [1.03e+17, -0.801, 16900], efficiencies = "H2:3.0 H2O:21.0 O2:1.1 N2:1.5", falloff = Troe(A = 0.074, T3 = 1E-30, T1 = 1E+30)) # Reaction 225 pdep_arrhenius('t-ONNH <=> N2 + OH', [(0.001, 'atm'), 5.4917400e+20, -4.92, 27957.0], [(0.01, 'atm'), 7.1913900e+19, -4.47, 28290.0], [(0.1, 'atm'), 1.3661400e+17, -3.44, 28122.0], [(1.0, 'atm'), 1.8701500e+14, -2.27, 28300.0], [(10.0, 'atm'), 1.1679700e+14, -1.76, 30057.0], [(100.0, 'atm'), 6.5293000e+16, -2.06, 33255.0], [(1000.0, 'atm'), 1.1769000e+18, -2.0, 35804.0]) # Reaction 226 pdep_arrhenius('c-ONNH <=> N2 + OH', [(0.001, 'atm'), 2.7236700e+07, -0.96, 17410.0], [(0.01, 'atm'), 1.3203800e+07, -0.71, 17789.0], [(0.1, 'atm'), 2.6506600e+05, -0.01, 17748.0], [(1.0, 'atm'), 1.0352000e+03, 1.0, 17830.0], [(10.0, 'atm'), 4.6883000e+02, 1.52, 19263.0], [(100.0, 'atm'), 9.6116700e+04, 1.32, 21935.0], [(1000.0, 'atm'), 8.8133700e+05, 1.43, 23724.0]) # Reaction 227 pdep_arrhenius('ONHN <=> N2 + OH', [(0.001, 'atm'), 2.5911800e+05, -0.51, 10529.0], [(0.01, 'atm'), 1.1576000e+06, -0.4, 11592.0], [(0.1, 'atm'), 1.0395500e+06, -0.06, 12507.0], [(1.0, 'atm'), 6.6165900e+05, 0.36, 13590.0], [(10.0, 'atm'), 2.6429200e+07, 0.33, 15729.0], [(100.0, 'atm'), 3.6628200e+11, -0.41, 19036.0], [(1000.0, 'atm'), 4.2775400e+14, -0.89, 21729.0]) # Reaction 228 pdep_arrhenius('OH + c-ONNH <=> H2NNO2', [(0.001, 'atm'), 6.5528700e+07, -1.75, 12568.0], [(0.01, 'atm'), 9.2864400e+12, -2.89, 16148.0], [(0.1, 'atm'), 1.7409700e+18, -4.09, 18328.0], [(1.0, 'atm'), 1.0563000e+15, -2.98, 8984.3], [(10.0, 'atm'), 6.5559400e+19, -4.01, 3294.9], [(100.0, 'atm'), 1.3378800e+28, -5.85, 3491.3], [(1000.0, 'atm'), 5.5946000e+29, -5.79, 5235.4]) # Reaction 229 pdep_arrhenius('OH + c-ONNH <=> t-HNN(O)OH', [(0.001, 'atm'), 1.4882500e+30, -7.88, 36355.0], [(0.01, 'atm'), 1.5557400e+31, -7.86, 37492.0], [(0.1, 'atm'), 1.9815600e+17, -3.91, 20340.0], [(1.0, 'atm'), 9.5549100e+09, -1.69, 7400.0], [(10.0, 'atm'), 4.0646700e+15, -2.94, 2091.8], [(100.0, 'atm'), 1.6894500e+24, -4.8, 2306.7], [(1000.0, 'atm'), 1.2340600e+27, -5.0, 3790.3]) # Reaction 230 pdep_arrhenius('OH + c-ONNH <=> c-HNN(O)OH', [(1.0, 'atm'), 1.3619600e+06, -0.76, 8237.6], [(10.0, 'atm'), 4.2865700e+13, -2.42, 1856.7], [(100.0, 'atm'), 2.7840500e+24, -4.87, 2368.7], [(1000.0, 'atm'), 6.3102400e+27, -5.23, 4345.7]) # Reaction 231 pdep_arrhenius('OH + c-ONNH <=> NH2 + NO2', [(0.001, 'atm'), 1.5026600e+14, -0.65, 626.3], [(0.01, 'atm'), 1.5026400e+14, -0.65, 626.3], [(0.1, 'atm'), 1.5027000e+14, -0.65, 626.3], [(1.0, 'atm'), 1.5031700e+14, -0.65, 626.3], [(10.0, 'atm'), 1.5077800e+14, -0.65, 626.38], [(100.0, 'atm'), 2.2817600e+14, -0.7, 784.21], [(1000.0, 'atm'), 2.8956000e+15, -0.98, 2546.2]) # Reaction 232 pdep_arrhenius('OH + c-ONNH <=> OH + t-ONNH', [(0.001, 'atm'), 8.2068500e+12, -0.3, 1159.1], [(0.01, 'atm'), 8.2073300e+12, -0.3, 1159.2], [(0.1, 'atm'), 8.2116700e+12, -0.3, 1159.4], [(1.0, 'atm'), 8.2552100e+12, -0.3, 1162.1], [(10.0, 'atm'), 8.7247000e+12, -0.31, 1189.5], [(100.0, 'atm'), 1.6777600e+13, -0.38, 1501.8], [(1000.0, 'atm'), 1.8411700e+14, -0.65, 3175.2]) # Reaction 233 pdep_arrhenius('OH + c-ONNH <=> H2O + N2O', [(0.001, 'atm'), 5.9565300e+14, -0.91, 668.48], [(0.01, 'atm'), 5.9564900e+14, -0.91, 668.48], [(0.1, 'atm'), 5.9570100e+14, -0.91, 668.46], [(1.0, 'atm'), 5.9604700e+14, -0.91, 668.23], [(10.0, 'atm'), 5.9933700e+14, -0.91, 665.78], [(100.0, 'atm'), 7.4779300e+14, -0.94, 710.78], [(1000.0, 'atm'), 6.7555200e+15, -1.18, 2088.5]) # Reaction 234 pdep_arrhenius('OH + t-ONNH <=> H2NNO2', [(0.001, 'atm'), 2.9830500e+24, -6.22, 12272.0], [(0.01, 'atm'), 1.4616100e+22, -5.3, 10109.0], [(0.1, 'atm'), 1.3954700e+21, -4.77, 6968.1], [(1.0, 'atm'), 2.2604700e+23, -5.11, 3594.3], [(10.0, 'atm'), 8.1838500e+28, -6.26, 3437.1], [(100.0, 'atm'), 8.5162100e+31, -6.68, 5301.1], [(1000.0, 'atm'), 6.8208600e+29, -5.71, 7282.1]) # Reaction 235 pdep_arrhenius('OH + t-ONNH <=> t-HNN(O)OH', [(0.001, 'atm'), 1.4233400e+21, -5.39, 12576.0], [(0.01, 'atm'), 1.3457600e+20, -4.83, 11019.0], [(0.1, 'atm'), 9.9624300e+16, -3.74, 5875.4], [(1.0, 'atm'), 3.0078100e+19, -4.15, 2538.7], [(10.0, 'atm'), 7.8098100e+24, -5.25, 2309.6], [(100.0, 'atm'), 1.2637800e+28, -5.63, 3640.5], [(1000.0, 'atm'), 2.5702500e+27, -4.97, 5060.1]) # Reaction 236 pdep_arrhenius('OH + t-ONNH <=> c-HNN(O)OH', [(0.001, 'atm'), 3.6870100e-56, 15.1, -44419.0], [(0.01, 'atm'), 1.0862000e+23, -5.5, 34725.0], [(0.1, 'atm'), 6.9262400e+15, -3.34, 17962.0], [(1.0, 'atm'), 4.9133000e+10, -1.69, 2195.3], [(10.0, 'atm'), 9.4933600e+21, -4.41, 1741.9], [(100.0, 'atm'), 7.2224100e+27, -5.53, 3388.6], [(1000.0, 'atm'), 4.6284700e+27, -5.01, 4131.8]) # Reaction 237 pdep_arrhenius('OH + t-ONNH <=> NH2 + NO2', [(0.001, 'atm'), 2.2473000e+16, -1.44, 1233.9], [(0.01, 'atm'), 2.2474300e+16, -1.44, 1233.9], [(0.1, 'atm'), 2.2494100e+16, -1.44, 1234.3], [(1.0, 'atm'), 2.2734600e+16, -1.44, 1238.7], [(10.0, 'atm'), 3.5166700e+16, -1.5, 1408.2], [(100.0, 'atm'), 1.4315900e+18, -1.92, 3172.1], [(1000.0, 'atm'), 8.1700000e+18, -2.06, 6655.5]) # Reaction 238 pdep_arrhenius('OH + t-ONNH <=> H2O + N2O', [(0.001, 'atm'), 9.1685900e+13, -0.55, 338.27], [(0.01, 'atm'), 9.1684700e+13, -0.55, 338.26], [(0.1, 'atm'), 9.1667800e+13, -0.55, 338.14], [(1.0, 'atm'), 9.1448600e+13, -0.55, 336.72], [(10.0, 'atm'), 9.3022800e+13, -0.55, 338.04], [(100.0, 'atm'), 2.2066100e+14, -0.65, 720.23], [(1000.0, 'atm'), 2.2391200e+14, -0.62, 1738.5]) # Reaction 239 reaction( "O2 + t-ONNH <=> HO2 + N2O", [0.03664331352064276, 4.34119498993044, 11952.47847699513]) # Reaction 240 reaction( "O2 + t-ONNH <=> NO + HNO2", [2868.23822059463, 2.4435505655068193, 31043.200598368814]) # Reaction 241 reaction( "O2 + t-ONNH <=> O2 + c-ONNH", [10497.410139734659, 2.0897963698682136, 37212.56507533727]) # Reaction 242 reaction( "O2 + c-ONNH <=> HO2 + N2O", [9.87442746415005, 3.498285729733902, 14772.29799203117]) # Reaction 243 reaction( "O2 + c-ONNH <=> NO + HNO2", [58449.325616213326, 2.189037300160648, 31165.56964561987]) ########################################################### # ONHN + O2 with 5 x 10^-11 rate constant to form HNO + NO2 and HO2 + N2O # Reaction 244 reaction( "O2 + ONHN <=> HNO + NO2", [3.00000E+13, 0.0, 0.0]) # Reaction 245 reaction( "O2 + ONHN <=> HO2 + N2O", [3.00000E+13, 0.0, 0.0]) ########################################################### ########################################################### # H + t-ONNH with ~1 x 10^-10 rate const split 65/25/10 # H + c-ONNH with ~5 x 10^-11 rate const split 35/60/2/3 # loosely based on tentative calculations (v6) near 750-1000 K # Reaction 246 reaction( "H + t-ONNH <=> NH2 + NO", [4.0000E+13, 0.0, 0.0]) # Reaction 247 reaction( "H + t-ONNH <=> H + N2 + OH", [1.50000E+13, 0.0, 0.0]) # Reaction 248 reaction( "H + t-ONNH <=> H2O + N2", [6.00000E+12, 0.0, 0.0]) # Reaction 249 reaction( "H + c-ONNH <=> H + t-ONNH", [1.00000E+13, 0.0, 0.0]) # Reaction 250 reaction( "H + c-ONNH <=> NH2 + NO", [1.80000E+13, 0.0, 0.0]) # Reaction 251 reaction( "H + c-ONNH <=> H + N2 + OH", [6.00000E+11, 0.0, 0.0]) # Reaction 252 reaction( "H + c-ONNH <=> H2O + N2", [9.00000E+11, 0.0, 0.0]) # Reaction 253 reaction( "H + ONHN <=> NH2 + NO", [6.00000E+13, 0.0, 0.0]) # Reaction 254 reaction( "H + ONHN <=> H + N2 + OH", [6.00000E+13, 0.0, 0.0]) # Reaction 255 reaction( "H + ONHN <=> H2O + N2", [6.00000E+13, 0.0, 0.0]) ########################################################### ########################################################### # OH + t-ONNH/c-ONNH/ONHN at the N adjacent to H with 5 x 10^-11 rate const to anticipated products # Reaction 256 reaction( "OH + t-ONNH <=> HNOH + NO", [3.00000E+13, 0.0, 0.0]) # Reaction 257 reaction( "OH + c-ONNH <=> HNOH + NO", [3.00000E+13, 0.0, 0.0]) # Reaction 258 reaction( "OH + ONHN <=> HNOH + NO", [3.00000E+13, 0.0, 0.0]) # Reaction 259 reaction( "OH + t-ONNH <=> H2O + N2O", [3.00000E+13, 0.0, 0.0]) # Reaction 260 reaction( "OH + c-ONNH <=> H2O + N2O", [3.00000E+13, 0.0, 0.0]) # Reaction 261 reaction( "OH + ONHN <=> H2O + N2O", [3.00000E+13, 0.0, 0.0]) ########################################################### ########################################################### # O + t-ONNH/c-ONNH/ONHN with 1 x 10^-10 rate const to anticipated products # Reaction 262 reaction( "O + t-ONNH <=> HNO + NO", [6.00000E+13, 0.0, 0.0]) # Reaction 263 reaction( "O + c-ONNH <=> HNO + NO", [6.00000E+13, 0.0, 0.0]) # Reaction 264 reaction( "O + ONHN <=> HNO + NO", [6.00000E+13, 0.0, 0.0]) # Reaction 265 reaction( "O + t-ONNH <=> OH + N2O", [6.00000E+13, 0.0, 0.0]) # Reaction 266 reaction( "O + c-ONNH <=> OH + N2O", [6.00000E+13, 0.0, 0.0]) # Reaction 267 reaction( "O + ONHN <=> OH + N2O", [6.00000E+13, 0.0, 0.0]) ########################################################### # Reaction 268 pdep_arrhenius('t-ONNH <=> ONHN', [(1.0, 'atm'), 3.75E-15, 3.685771328, 16505.63186], ##800-3000 [(10.0, 'atm'), 0.703729802, 0.403083279, 30406.41861], [(100.0, 'atm'), 7.635484663, 0.90701852, 33467.62535], [(1000.0, 'atm'), 7841.799683, 1.009493561, 38211.85393]) # Reaction 269 pdep_arrhenius('c-ONNH <=> ONHN', [(1.0, 'atm'), 6.19E-27, 6.974876764, 2480.554619], ### 800-3000 [(10.0, 'atm'), 3.93E-06, 1.912671319, 23095.33897], [(100.0, 'atm'), 0.001031151, 1.986916087, 26555.77989], [(1000.0, 'atm'), 9.237246316, 1.80156462, 31599.0915])