!boraneOxidation_chemkin.txt. File compiled 11/15/05 by M. D. Allendorf. ! !Data for borane species, including diborane. !This file may be combined with other data files available on this site to !simulate air- or oxy-fuel combustion processes, as well as other high-temperature !processes involving the gas-phase oxidation of hydrocarbons. ! ELEMENTS H B O END SPECIES B BH HBO HOBO BH2 H2BO HBOH HOB(O)H HOBOH BH3 BH2OH HB(OH)2 B(OH)3 BH3--OH2 BO H2BBH2 H2B(H2)BH2 H OH HOO H2 H20 H2OO HOOH O O2 END THERMO B 110203B 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.67160569E+05 0.31268023E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.67160569E+05 0.31268023E+01 4 ! ! Comments for B 2P: ! ! delH(298.15 K) = 134.9 ! S^o(298.15 K) = 34.52 ! !Reference: Allendorf, M. D.; Melius, C. F. J. Phys. Chem. A 1997, 101, 2670. ! ! BH 110203H 1B 1 0 0G 300.000 4000.000 1000.00 0 1 0.27963850E+01 0.18070594E-02-0.80952641E-06 0.16938855E-09-0.13548014E-13 2 0.50649559E+05 0.42844523E+01 0.37530182E+01-0.18257726E-02 0.39866913E-05 3 -0.23510835E-08 0.38690515E-12 0.50460630E+05-0.34896819E+00 4 ! ! Comments for BH 1SIGMA: ! ! delH(298.15 K) = 102.4 ! S^o(298.15 K) = 41.03 ! !Reference: Allendorf, M. D.; Melius, C. F. J. Phys. Chem. A 1997, 101, 2670. ! ! HBO 110203H 1B 1O 1 0G 300.000 4000.000 1000.00 0 1 0.34812671E+01 0.43166133E-02-0.19589071E-05 0.41471002E-09-0.33505420E-13 2 -0.30208324E+05 0.31396818E+01 0.21272093E+01 0.99005850E-02-0.12016754E-04 3 0.91947202E-08-0.29855824E-11-0.29898223E+05 0.97494826E+01 4 ! ! Comments for HBO: ! ! delH(298.15 K) = -57.5 ! S^o(298.15 K) = 48.41 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! HOBO 110203H 1B 1O 2 0G 300.000 4000.000 1000.00 0 1 0.54408716E+01 0.43630693E-02-0.18275374E-05 0.36582505E-09-0.28399872E-13 2 -0.67160670E+05-0.33033780E+01 0.21836980E+01 0.17858462E-01-0.24056447E-04 3 0.17366160E-07-0.50380445E-11-0.66489711E+05 0.12401075E+02 4 ! ! Comments for HOBO: ! ! delH(298.15 K) = -129.6 ! S^o(298.15 K) = 58.10 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! BH2 110203H 2B 1 0 0G 300.000 4000.000 1000.00 0 1 0.28024380E+01 0.43432075E-02-0.19118060E-05 0.39500093E-09-0.31299773E-13 2 0.37037651E+05 0.69555111E+01 0.36319171E+01 0.18110788E-02-0.18008043E-07 3 0.88587480E-09-0.71332199E-12 0.36856657E+05 0.28177831E+01 4 ! ! Comments for BH2: ! ! delH(298.15 K) = 75.5 ! S^o(298.15 K) = 47.80 ! !Reference: Allendorf, M. D.; Melius, C. F. J. Phys. Chem. A 1997, 101, 2670. ! ! H2BO 110203H 2B 1O 1 0G 300.000 4000.000 1000.00 0 1 0.38333093E+01 0.68412879E-02-0.31794663E-05 0.68516720E-09-0.56107381E-13 2 -0.81280853E+04 0.32129085E+01 0.17574238E+01 0.13141288E-01-0.11639979E-04 3 0.70097341E-08-0.21442761E-11-0.75455370E+04 0.13896727E+02 4 ! ! Comments for H2BO 2B2: ! ! delH(298.15 K) = -13.0 ! S^o(298.15 K) = 54.38 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! HBOH 110203H 2B 1O 1 0G 300.000 4000.000 1000.00 0 1 0.39862436E+01 0.66814088E-02-0.32259584E-05 0.70747242E-09-0.58411631E-13 2 -0.95390030E+04 0.29197244E+01 0.15097234E+01 0.15597674E-01-0.17031705E-04 3 0.11476252E-07-0.34611890E-11-0.89303390E+04 0.15274630E+02 4 ! ! Comments for HBOH TRANS: ! ! delH(298.15 K) = -15.7 ! S^o(298.15 K) = 55.28 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! HOB(O)H 110203H 2B 1O 2 0G 300.000 4000.000 1000.00 0 1 0.59207040E+01 0.78796489E-02-0.38230860E-05 0.84581238E-09-0.70459946E-13 2 -0.47785652E+05-0.55149388E+01 0.34612980E+00 0.27902543E-01-0.33765913E-04 3 0.22961082E-07-0.66912219E-11-0.46446248E+05 0.22224809E+02 4 ! ! Comments for HOB(O)H HOBH TRANS: ! ! delH(298.15 K) = -90.1 ! S^o(298.15 K) = 61.96 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! HOBOH 110203H 2B 1O 2 0G 300.000 4000.000 1000.00 0 1 0.75282063E+01 0.50228362E-02-0.23826857E-05 0.52406780E-09-0.43693262E-13 2 -0.53260267E+05-0.13957726E+02 0.86486815E+00 0.27774970E-01-0.33305003E-04 3 0.20765654E-07-0.54517578E-11-0.51644340E+05 0.19384829E+02 4 ! ! Comments for HOBOH TRANS,TRANS: ! ! delH(298.15 K) = -100.2 ! S^o(298.15 K) = 62.15 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! BH3 110203H 3B 1 0 0G 300.000 4000.000 1000.00 0 1 0.22948020E+01 0.83018622E-02-0.37748447E-05 0.80023694E-09-0.64718520E-13 2 0.10160003E+05 0.82250863E+01 0.29936233E+01 0.36628416E-02 0.44083592E-05 3 -0.44443941E-08 0.93690795E-12 0.10163790E+05 0.54430224E+01 4 ! ! Comments for BH3: ! ! delH(298.15 K) = 22.4 ! S^o(298.15 K) = 47.19 ! !Reference: Allendorf, M. D.; Melius, C. F. J. Phys. Chem. A 1997, 101, 2670. ! ! BH2OH 110203H 3B 1O 1 0G 300.000 4000.000 1000.00 0 1 0.33001077E+01 0.10804315E-01-0.50304021E-05 0.10692130E-08-0.86080814E-13 2 -0.36056301E+05 0.55045181E+01 0.70364324E+00 0.19070268E-01-0.15808755E-04 3 0.82139161E-08-0.21219202E-11-0.35379037E+05 0.18690874E+02 4 ! ! Comments for BH2OH: ! ! delH(298.15 K) = -68.4 ! S^o(298.15 K) = 54.98 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! HB(OH)2 110203H 3B 1O 2 0G 300.000 4000.000 1000.00 0 1 0.60552910E+01 0.10916975E-01-0.52621279E-05 0.11504351E-08-0.94712514E-13 2 -0.81205748E+05-0.75948013E+01-0.70961469E+00 0.35746778E-01-0.42659641E-04 3 0.28515673E-07-0.81273354E-11-0.79624692E+05 0.25890874E+02 4 ! ! Comments for HB(OH)2 HOBH CIS,TRANS: ! ! delH(298.15 K) = -156.1 ! S^o(298.15 K) = 61.15 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! B(OH)3 110203H 3B 1O 3 0G 300.000 4000.000 1000.00 0 1 0.91802384E+01 0.86095557E-02-0.31538010E-05 0.57277667E-09-0.42519310E-13 2 -0.12396532E+06-0.23277430E+02-0.12011835E+01 0.50178127E-01-0.68163847E-04 3 0.47412842E-07-0.13059688E-10-0.12180475E+06 0.27012281E+02 4 ! ! Comments for B(OH)3: ! ! delH(298.15 K) = -239.3 ! S^o(298.15 K) = 63.88 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! BH3--OH2 110203H 5B 1O 1 0G 300.000 4000.000 1000.00 0 1 0.50184841E+01 0.13349565E-01-0.57293811E-05 0.11667894E-08-0.91704146E-13 2 -0.27695741E+05-0.15365378E+01 0.17248274E+01 0.25342452E-01-0.24355311E-04 3 0.15614614E-07-0.46128298E-11-0.26897616E+05 0.14849654E+02 4 ! ! Comments for BH3--OH2 COMPLEX: ! ! delH(298.15 K) = -50.6 ! S^o(298.15 K) = 62.15 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! BO 110203B 1O 1 0 0G 300.000 4000.000 1000.00 0 1 0.30080622E+01 0.17053243E-02-0.80767180E-06 0.17624175E-09-0.14556860E-13 2 -0.42299881E+03 0.68130276E+01 0.37759148E+01-0.24065746E-02 0.64844634E-05 3 -0.51437429E-08 0.13573387E-11-0.50999677E+03 0.34050748E+01 4 ! ! Comments for BO 2SIGMA+: ! ! delH(298.15 K) = 1.1 ! S^o(298.15 K) = 48.58 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! H2BBH2 111505H 4B 2 0 0G 300.000 3000.000 1000.00 0 1 0.41118952E+01 0.14502008E-01-0.76739911E-05 0.19383332E-08-0.19042066E-12 2 0.23550805E+05 0.17004397E+00 0.11289251E+01 0.27433657E-01-0.30484655E-04 3 0.20696592E-07-0.60866954E-11 0.24161195E+05 0.14470669E+02 4 ! ! Comments for H2BBH2 d2d: ! ! delH(298.15 K) = 50.64 ! S^o(298.15 K) = 55.43 ! !Reference: Melius, C. F.; unpublished data, 1997. ! ! H2B(H2)BH2 111505H 6B 2 0 0G 300.000 3000.000 1000.00 0 1 0.11535210E+01 0.26452468E-01-0.14459669E-04 0.37505255E-08-0.37654561E-12 2 0.51055882E+04 0.13578837E+02-0.14220954E+00 0.26247311E-01-0.77614091E-05 3 -0.38476031E-08 0.20242100E-11 0.56905246E+04 0.21317973E+02 4 ! ! Comments for H2B(H2)BH2 (diborane): ! ! delH(298.15 K) = 13.39 ! S^o(298.15 K) = 55.56 ! !Reference: Allendorf, M. D. and Melius, C. F.; unpublished data, 2003. ! ! H 110203H 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.25461811E+05-0.46000672E+00 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.25461811E+05-0.46000672E+00 4 ! ! Comments for H 2s: ! ! delH(298.15 K) = 52.1 ! S^o(298.15 K) = 27.39 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! OH 110203H 1O 1 0 0G 300.000 4000.000 1000.00 0 1 0.29134841E+01 0.90524853E-03-0.16263449E-06-0.24605143E-11 0.23525731E-14 2 0.38182328E+04 0.47601723E+01 0.35712585E+01-0.42177554E-03 0.76837334E-06 3 -0.51450160E-09 0.25263549E-12 0.35915882E+04 0.11860574E+01 4 ! ! Comments for OH: ! ! delH(298.15 K) = 9.2 ! S^o(298.15 K) = 42.60 ! !Reference: C. F. Melius, unpublished results. ! ! HOO 110203H 1O 2 0 0G 300.000 4000.000 1000.00 0 1 0.35284308E+01 0.32157656E-02-0.13123652E-05 0.25755227E-09-0.19701603E-13 2 0.56355046E+03 0.63528834E+01 0.34665987E+01 0.15117871E-02 0.44257758E-05 3 -0.58594655E-08 0.21249859E-11 0.66497516E+03 0.71177468E+01 4 ! ! Comments for HOO 2A": ! ! delH(298.15 K) = 3.6 ! S^o(298.15 K) = 54.58 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! H2 110203H 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.31896080E+01 0.27740389E-03 0.20118562E-06-0.88552371E-10 0.97193639E-14 2 -0.89069359E+03-0.24981142E+01 0.35893855E+01-0.62211460E-03 0.15289933E-05 3 -0.16447223E-08 0.73782262E-12-0.10398926E+04-0.46873674E+01 4 ! ! Comments for H2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 31.06 ! ! ! H20 110203H 2O 1 0 0G 300.000 4000.000 1000.00 0 1 0.26334960E+01 0.30924888E-02-0.91926140E-06 0.12407051E-09-0.59725634E-14 2 -0.29880452E+05 0.77207339E+01 0.43090803E+01-0.28955226E-02 0.85302367E-05 3 -0.75132288E-08 0.24942557E-11-0.30302584E+05-0.66982081E+00 4 ! ! Comments for HOH: ! ! delH(298.15 K) = -57.8 ! S^o(298.15 K) = 46.37 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! H2OO 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.46804449E+01 0.43348645E-02-0.15555614E-05 0.27010821E-09-0.18458640E-13 2 0.60496392E+04 0.19685855E+00 0.22303988E+01 0.15486756E-01-0.20319178E-04 3 0.14141851E-07-0.38284306E-11 0.64723370E+04 0.11679673E+02 4 ! ! Comments for H2OO NONPLANAR: ! ! delH(298.15 K) = 15.2 ! S^o(298.15 K) = 56.07 ! !Reference: Melius, C. F.; unpublished data. ! ! HOOH 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.42481037E+01 0.42678084E-02-0.15274834E-05 0.26462419E-09-0.18049363E-13 2 -0.17773716E+05 0.26212778E+01 0.32989584E+01 0.81693450E-02-0.69788501E-05 3 0.32593293E-08-0.51377897E-12-0.17607747E+05 0.71275857E+01 4 ! ! Comments for HOOH: ! ! delH(298.15 K) = -32.5 ! S^o(298.15 K) = 55.87 ! !Reference: Melius, C. F.; unpublished data. ! ! O 110203O 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.29165937E+05 0.40926673E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.29165937E+05 0.40926673E+01 4 ! ! Comments for O 3P: ! ! delH(298.15 K) = 59.4 ! S^o(298.15 K) = 36.44 ! ! ! O2 110203O 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.30715933E+01 0.16557108E-02-0.79202103E-06 0.17408653E-09-0.14457201E-13 2 -0.10002600E+04 0.65815300E+01 0.37508882E+01-0.23577033E-02 0.67528791E-05 3 -0.55926514E-08 0.15414997E-11-0.10573216E+04 0.36633473E+01 4 ! ! Comments for O2 3SIG-: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 48.85 ! ! ! END