!# ************************************************************************ !# Selected reactions with optimized rate constants from: !# !# Carly E. LaGrotta, Qinghui Meng, Lei Lei, Mark C. Barbet, Zekai Hong, Michael P. Burke, !# "Resolving Discrepancies Between State-of-the-art Theory and Experiment for HO2 + HO2 !# via Multiscale Informatics," Journal of Physical Chemistry A (2023) !# https://doi.org/10.1021/acs.jpca.2c07297. !# Please contact M.P. Burke (mpburke@columbia.edu) for further information chebyshev_reaction('H2O2 + OH <=> H2O + HO2', Tmin=200.0, Tmax=3000.0, Pmin=(0.01, 'atm'), Pmax=(100.0, 'atm'), coeffs=[[12.609937620344043, 0.0], [0.24753091992099172, 0.0], [0.5151935355280879, 0.0], [0.24014588620619237, 0.0], [0.08489418824516883, 0.0], [0.028859528732681022, 0.0], [0.012471357092797338, 0.0], [0.005863941027603043, 0.0], [0.0030554550556756164, 0.0], [0.0011792391864747405, 0.0], [-0.0010910733568004038, 0.0], [0.0007313973196776177, 0.0], [-0.0012426348853899708, 0.0], [-0.0004770299513251203, 0.0], [-0.0005170739725852911, 0.0]]) chebyshev_reaction('2 HO2 <=> H2O2 + O2', Tmin=200.0, Tmax=3000.0, Pmin=(0.0001, 'atm'), Pmax=(10.0, 'atm'), coeffs=[[12.369903110148016, -0.11837314328915408, 0.25202683102333107], [-0.39417962426959924, 0.13456312663407474, -0.31159746156065926], [0.4153892397783028, 0.02292758006661361, 0.010162967793128398], [0.33516841585398893, -0.05416550557234376, 0.06542021946845898], [0.11278314984733497, 0.007869553074078528, -0.003080088731222557], [0.0235139431049428, 0.01153376578404134, -0.014794160801171019], [0.010041115314012571, -0.0035950239801395135, -0.0010507643407652993], [0.005877221957112222, -0.0024052050441802806, 0.0027230273848648907], [0.0018321896683727713, 0.002055023676553927, 0.0004594679380258126], [0.0007879301219492024, 0.0014642793014188857, -0.00046129909030020544], [0.0016144322884501466, -0.0018360513798357171, 0.0003449102601693969], [0.0005729886898202585, -0.0005860468532298015, -7.692839939073784e-05], [0.00035826253365498384, -0.00025949806240002144, 0.00011134198011868436], [-0.0005676423845945536, 0.0015760005644175228, -0.00042555611801137514], [0.00013089996722764313, 1.0306725938425497e-05, 0.00013642529619212508]]) chebyshev_reaction('2 HO2 => HOOOOH', Tmin=200.0, Tmax=3000.0, Pmin=(0.0001, 'atm'), Pmax=(10.0, 'atm'), coeffs=[[8.99675657953922, 2.3520867135917674, -0.2627040023247055], [-1.2053098088164842, -0.24743647954408518, 0.15595068547722948], [0.12524722186102744, -0.2950886406692063, -0.0021399719516359563], [0.29332834572736755, -0.1349209903503112, -0.017930605735240076], [0.2389494092001453, -0.08383045225214919, -0.017166419517368282], [0.1090270448137475, -0.055342963806076916, 0.013492200227314038], [0.01213037650885698, -0.05206330247079898, 0.020960456398783765], [-0.033246551090164674, -0.04764945657529335, 0.025814780116229116], [-0.028673076859647862, -0.043593189837783916, 0.025904851969011884], [0.009033792824161476, -0.051739439078198245, 0.01292782513473158], [0.026954507636185565, -0.04369481982008843, 0.022620000241122897], [0.04381025027435039, -0.047738274121862045, 0.009730805902226369], [0.02325314321716546, -0.021697651950539673, 0.02358287726131642], [0.0193144474163146, -0.01652404439566516, 0.005372493811082099], [-0.002247297351982115, 0.004657908138399549, 0.013696003100572358]]) chebyshev_reaction('HOOOOH => 2 HO2', Tmin=200.0, Tmax=3000.0, Pmin=(0.0001, 'atm'), Pmax=(10.0, 'atm'), coeffs=[[2.6949903719779145, 2.3504304085461474, -0.26235187910146773], [6.1781483635618155, -0.250100209491257, 0.15645679762678744], [-0.31328675300080755, -0.2979992939400726, -0.001504726216254958], [0.10740450264745284, -0.13699517668062308, -0.017528031866919938], [0.1683908018238315, -0.0858407272417245, -0.01673539935029926], [0.08245707151681948, -0.056628523831042846, 0.013734101634337803], [0.0019795015582592035, -0.05305719656672825, 0.021163827596383786], [-0.037422659407248204, -0.04822791637556134, 0.025929435076690856], [-0.030657968094723424, -0.043777330911801235, 0.02592324548443164], [0.00815383750406605, -0.051923621947325485, 0.012967971145128675], [0.02619774947918328, -0.04344612215323703, 0.022528936836463512], [0.04355101998556634, -0.0477442159999289, 0.00973622303465927], [0.022744235862720914, -0.02127658005858949, 0.02344826661877613], [0.019235040116623903, -0.01649173305240593, 0.005369740827819647], [-0.0025561432265252095, 0.004980479793481656, 0.013590210410259332]]) chebyshev_reaction('2 HO2 <=> O2 + 2 OH', Tmin=200.0, Tmax=3000.0, Pmin=(0.0001, 'atm'), Pmax=(10.0, 'atm'), coeffs=[[8.62188666137632, -0.002294957680714725, 0.0018060844566457955], [3.6249507068681464, 0.0018718977685613968, -0.0014428701606572765], [-0.20548548801513752, 0.001791195383582224, -0.0013729852458107803], [-0.08271525370802046, 0.0005155977766346641, -0.00040064682186288184], [-0.015589939723680887, 0.00033499976499078144, -0.0002673009687400139], [0.0070276593702925825, 0.00012087851281626426, -0.00011797452695731045], [0.010443055964887515, 0.00015924021115545402, -0.00015565325162820475], [0.007901255387462655, 0.00011099890596727593, -0.00012701454680417223], [0.004862280032216559, 1.586776296171137e-05, -6.122011558774676e-05], [0.0024970542096126288, 6.750872799994467e-05, -9.884334958937969e-05], [0.0011770031149503193, -0.00012569021662593694, 4.796092537255483e-05], [0.0004314254576540665, 5.303314034046039e-06, -4.133170223573606e-05], [0.00010796141421374443, -0.00019382316954981413, 0.00011782806197177329], [2.5820619629544712e-05, -9.497922334620208e-06, -8.766833632629517e-06], [-2.9406391389192092e-05, -0.00015527741816951838, 0.00010841409199728605]]) chebyshev_reaction('HO2 + OH <=> H2O + O2', Tmin=200.0, Tmax=3000.0, Pmin=(0.01, 'atm'), Pmax=(100.0, 'atm'), coeffs=[[13.658338493252153, 0.0], [-0.4065504018044417, 0.0], [0.03825008606033917, 0.0], [0.08176659329100017, 0.0], [0.05732731356351677, 0.0], [0.02986844702416292, 0.0], [0.012856936514458083, 0.0], [0.0038969819751688813, 0.0], [-0.00011785751393917504, 0.0], [-0.0008554444696302626, 0.0], [-0.0017127613376059, 0.0], [-0.0007926966568929214, 0.0], [-0.0013157496158560605, 0.0], [-0.0002141210066448559, 0.0], [-0.0007664852510623973, 0.0]]) chebyshev_reaction('HO2 + OH <=> H2O + O2X', Tmin=200.0, Tmax=3000.0, Pmin=(0.01, 'atm'), Pmax=(100.0, 'atm'), coeffs=[[11.324966676611313, 0.0], [0.6841270838900612, 0.0], [0.4130885579773854, 0.0], [0.15516201882018493, 0.0], [0.06326869063480539, 0.0], [0.02854503227211873, 0.0], [0.01304091524548118, 0.0], [0.005847177927556964, 0.0], [0.00253394763910293, 0.0], [0.0010983808873483044, 0.0], [0.00044584185414542034, 0.0], [0.00018301835692473487, 0.0], [1.4968329007080907e-05, 0.0], [6.267944549086639e-05, 0.0], [-9.815622059371773e-05, 0.0]]) chebyshev_reaction('2 OH <=> H2O + O', Tmin=200.0, Tmax=3000.0, Pmin=(0.01, 'atm'), Pmax=(100.0, 'atm'), coeffs=[[12.234732711981595, 0.0], [0.017314674186901913, 0.0], [0.34871137834857174, 0.0], [0.15881240827177762, 0.0], [0.06462841177152127, 0.0], [0.03345091457436869, 0.0], [0.010861776852623049, 0.0], [0.005637695777884082, 0.0], [0.0018779222358759535, 0.0], [-8.755996359754211e-05, 0.0], [0.00025716460148372735, 0.0], [-0.0007627340180138464, 0.0], [0.0018113140985395828, 0.0], [0.00015253056734234222, 0.0], [0.0028711817644152056, 0.0]]) falloff_reaction( "2 OH (+M) <=> H2O2 (+M)", kf = [3.49105E+12, 0.2048623456878356, 1503.0003607276622], kf0 = [3.93967E+25, -3.2111376543121644, 2713.0003607276617], efficiencies = "CO2:3.0 H2O:10.0 HE:0.4 N2:2.0", falloff = Troe(A = 0.55, T3 = 1e-30, T1 = 1.0000000000000002e+30, T2 = 1e+30)) # ************************************************************************