f! Added Cavallotti2023 to PNL

ReactionMechanismGenerator · Nov 4, 2023 · e29a927 · e29a927
1 parent 531b274
commit e29a927
Showing 1 changed file with 53 additions and 0 deletions.
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -46,6 +46,7 @@
 [Bozzelli1996] P. Glarborg, D. Kubel, K. Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K
 [Bozzelli2010] R. Asatryan, J.W. Bozzelli, G. da Silva, S. Swinnen, M.T. Nguyen, J. Phys. Chem. A 2010, 114, 6235-6249, doi: 10.1021/jp101640p 
 [Carl2002] S.A. Carl, Q. Sun, L. Vereecken, J. Peeters, J. Phys. Chem. A 2002, 106(51), 12242-12247, doi: 10.1021/jp014135i
+[Cavallotti2023] A. Stagni, C. Cavallotti, Proc. Comb. Inst. 2023, 39(1), 633-641, doi: 10.1016/j.proci.2022.08.024
 [Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211,; doi: 10.1063/1.555901
 [Cohen1992] Cohen, N. (1992). Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions, Vol. III., Aerospace Corporation Report ATR-91 (7189)-2.
 [DeanBozz2000] (RMG's Nitrogen_Dean_and_Bozzelli library) Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, doi: 10.1007/978-1-4612-1310-9_2
@@ -6892,3 +6893,55 @@
 Table 5
 """,
 )
+
+entry(
+    index=415,
+    label="NH2O + HO2 <=> HNO + H2O2",
+    kinetics=Arrhenius(A=(5.41e+04, 'cm^3/(mol*s)'), n=2.16, Ea=(-3597, 'cal/mol'),
+                       T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+    shortDesc=u"""[Cavallotti2023]""",
+    longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+    index=416,
+    label="NH2O + NO2 <=> HNO + HONO",
+    kinetics=Arrhenius(A=(7.95, 'cm^3/(mol*s)'), n=2.95, Ea=(-3293, 'cal/mol'),
+                       T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+    shortDesc=u"""[Cavallotti2023]""",
+    longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+    index=417,
+    label="NH2O + O2 <=> HNO + HO2",
+    kinetics=Arrhenius(A=(1.73e05, 'cm^3/(mol*s)'), n=2.19, Ea=(18010, 'cal/mol'),
+                       T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+    shortDesc=u"""[Cavallotti2023]""",
+    longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+    index=418,
+    label="NH2O + NH2 <=> HNO + NH3",
+    kinetics=Arrhenius(A=(9.49e12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'),
+                       T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+    shortDesc=u"""[Cavallotti2023]""",
+    longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)