added libs

ReactionMechanismGenerator · Jul 18, 2023 · fe89c48 · fe89c48
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diff --git a/input/kinetics/libraries/DMF_R_Addition_multipleBond/dictionary.txt b/input/kinetics/libraries/DMF_R_Addition_multipleBond/dictionary.txt
@@ -0,0 +1,63 @@
+H_rad
+multiplicity 2
+1 H u1 p0 c0
+
+DMF
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,D}
+5 C u0 p0 c0 {1,S} {3,S} {7,D}
+6 C u0 p0 c0 {4,D} {7,S} {14,S}
+7 C u0 p0 c0 {5,D} {6,S} {15,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+CC1=C[CH]C(C)O1
+multiplicity 2
+1 H u0 p0 c0 {5,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S}
+6 C u0 p0 c0 {2,S} {4,S} {8,D}
+7 C u1 p0 c0 {5,S} {8,S} {15,S}
+8 C u0 p0 c0 {6,D} {7,S} {16,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+
+C[C]1CC=C(C)O1
+multiplicity 2
+1 O u0 p2 c0 {5,S} {6,S}
+2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S}
+5 C u1 p0 c0 {1,S} {2,S} {3,S}
+6 C u0 p0 c0 {1,S} {4,S} {7,D}
+7 C u0 p0 c0 {2,S} {6,D} {16,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {7,S}
+
diff --git a/input/kinetics/libraries/DMF_R_Addition_multipleBond/reactions.py b/input/kinetics/libraries/DMF_R_Addition_multipleBond/reactions.py
@@ -0,0 +1,33 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "DMF_R_Addition_multipleBond_kinetics"
+shortDesc = u"DMF_R_Addition_multipleBond"
+longDesc = u"""
+
+"""
+
+entry(
+    index = 0,
+    label = "H_rad + DMF <=> CC1=C[CH]C(C)O1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (431195000, 'cm^3/(mol*s)'),
+        n = 1.53,
+        Ea = (2.9754015296e+03, 'cal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 1,
+    label = "H_rad + DMF <=> C[C]1CC=C(C)O1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (4246600, 'cm^3/(mol*s)'),
+        n = 1.98,
+        Ea = (3.4996367113e+03, 'cal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
diff --git a/input/kinetics/libraries/H_abstraction_DMF/dictionary.txt b/input/kinetics/libraries/H_abstraction_DMF/dictionary.txt
@@ -0,0 +1,59 @@
+H_rad
+multiplicity 2
+1 H u1 p0 c0
+
+DMF
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,D}
+5 C u0 p0 c0 {1,S} {3,S} {7,D}
+6 C u0 p0 c0 {4,D} {7,S} {14,S}
+7 C u0 p0 c0 {5,D} {6,S} {15,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+DMF_rad_on_methyl
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u1 p0 c0 {4,S} {8,S} {9,S}
+3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,D}
+5 C u0 p0 c0 {1,S} {3,S} {7,D}
+6 C u0 p0 c0 {4,D} {7,S} {13,S}
+7 C u0 p0 c0 {5,D} {6,S} {14,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+
+DMF_rad_on_ring
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,D}
+5 C u0 p0 c0 {1,S} {3,S} {7,D}
+6 C u1 p0 c0 {4,D} {7,S}
+7 C u0 p0 c0 {5,D} {6,S} {14,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {7,S}
+
diff --git a/input/kinetics/libraries/H_abstraction_DMF/reactions.py b/input/kinetics/libraries/H_abstraction_DMF/reactions.py
@@ -0,0 +1,48 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "H_abstraction_DMF_kinetics"
+shortDesc = u"H_abstraction_DMF"
+longDesc = u"""
+
+"""
+#RMG
+#entry(
+#    index = 1,
+#    label = "H_rad + DMF <=> H2 + DMF_rad_on_methyl",
+#    degeneracy = 1,
+#   kinetics = Arrhenius(
+#        A = (6100.68, 'cm^3/(mol*s)'),
+#        n = 3.15,
+#        Ea = (4.3166754302e+03, 'cal/mol'),
+#        T0 = (1, 'K'),
+#    ),
+#)
+
+#Tran 2017 CBS-QB3 300-2500K https://www.sciencedirect.com/science/article/pii/S0010218017301256#bib0047
+#DMF+R1H=R1C6H7O+H2                1.55E+05     2.700    3434.0    !CBSQ-B3! Tran 2017 ~700-1200K
+
+entry(
+    index = 0,
+    label = "H_rad + DMF <=> H2 + DMF_rad_on_methyl",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.55E+05, 'cm^3/(mol*s)'),
+        n = 2.7,
+        Ea = (3434.0, 'cal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 1,
+    label = "H_rad + DMF <=> H2 + DMF_rad_on_ring",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (0.73, 'cm^3/(mol*s)'),
+        n = 4.34,
+        Ea = (6.1e+03, 'cal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+