f! PNL

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.
@@ -1400,23 +1405,26 @@
 )
 
 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
 """,
 )
 
 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]""",