diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 967a52fc46..fbd0b109d7 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -122,6 +122,7 @@ [Lin2013b] W.-S. Teng, L.V. Moskaleva, H.-L. Chen, M.C. Lin, J. Phys. Chem. A, 2013, 117(28), 5775-5784, doi: 10.1021/jp402903t [Lin2014a] P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 [Lin2014b] P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +[Lin2020] T.V. Pham, T.J. Tsay, M.C. Lin, Int. J. Chem. Kin., 2020, 52(10), 632-644, doi: 10.1002/kin.21388 [Luo2019] Y. Shang, J. Shi, H. Ning, R. Zhang, H. Wang, S. Luo, Fuel, 2019, 243, 288-297, doi: 10.1016/j.fuel.2019.01.112 [Marshall2013] S.J. Klippenstein, L.B. Harding, P. Glarborg, Y. Gao, H. Hu, P. Marshall, J. Phys. Chem. A, 2013, 117, 9011-9022, doi: 10.1021/jp4068069 [Marshall2014] I.M. Alecu, P. Marshall, J. Phys. Chem. A, 2014, 118(48), 11405-11416, doi: 10.1021/jp509301t @@ -1382,16 +1383,20 @@ ) entry( - index = 67, - label = "N2O <=> N2 + O", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(56099, 'cal/mol'), T0 = (1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=67, + label="N2O <=> N2 + O", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(61540, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K')), + arrheniusLow=Arrhenius(A=(9.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(60050, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +CCSD(T)/CBS(TQ5)//CCSD(T)/aug-cc-pVTZ+d + +Also available from D&B, originally taken from: Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917 As reported by Dean & Bozzelli, see 2.5.3 on p. 143 Measured in a flow reactor with Ar as bath gas. @@ -1400,15 +1405,18 @@ ) entry( - index = 68, - label = "O + N2O <=> N2 + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=68, + label="N2O + O <=> N2 + O2", + degeneracy=1, + kinetics=Arrhenius(A=(1.66e+12, 'cm^3/(mol*s)'), n=0, Ea=(11650, 'cal/mol'), + T0=(1, 'K'), Tmin=(988, 'K'), Tmax=(3340, 'K')), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +k3 + +Also available from D&B, originally taken from: Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813 As reported by Dean & Bozzelli, see 2.5.4 on p. 145 """, @@ -1416,7 +1424,7 @@ entry( index = 69, - label = "O + N2O <=> NO + NO", + label = "N2O + O <=> NO + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(23151, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[DeanBozz2000]""",