Separate the new library from the old

Author: 12Chao

input/kinetics/libraries/Surface/Methane/Deutschmann_Ni_full/dictionary.txt

@@ -120,5 +120,3 @@ CXHO
 2 O u0 p2 {1,D}
 3 H u0 p0 {1,S}
 4 X u0 p0 {1,S}
-
-

input/kinetics/libraries/Surface/Methane/Deutschmann_Ni_full/reactions.py

@@ -163,7 +163,6 @@
         Ea=(157900., 'J/mol'),
         Tmin = (298, 'K'),
         Tmax = (2000, 'K'),
-        coverage_dependence = {'CX': {'a': 0.0, 'm': 0.0, 'E': (-120000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""
@@ -322,7 +321,6 @@
         Ea=(116200.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-50000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R36""",
@@ -331,31 +329,15 @@
 
 #skip R37
 
-# entry(
-#     index = 38,
-#     label = "CX + HOX <=> HX + OCX",
-#     kinetics = SurfaceArrhenius(
-#         A=(3.88E23, 'm^2/(mol*s)'),
-#         n = 0.188,
-#         Ea=(62500.0, 'J/mol'),
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#     ),
-#     shortDesc = u"""Default""",
-#     longDesc = u"""R38""",
-# 	metal = "Ni",
-# )
-
 entry(
     index = 38,
-    label = "HX + OCX <=> CX + HOX",
+    label = "CX + HOX <=> HX + OCX",
     kinetics = SurfaceArrhenius(
-        A=(3.522E14, 'm^2/(mol*s)'),
-        n = -0.188,
-        Ea=(105450, 'J/mol'),
+        A=(3.88E21, 'm^2/(mol*s)'),
+        n = 0.188,
+        Ea=(62500.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-50000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R38""",
@@ -371,7 +353,6 @@
         Ea=(241700.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-100000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R39 is used instead of R40 to avoid having CO2(s) as reactant""",
@@ -389,7 +370,6 @@
         Ea=(123600.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-50000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R41. Deutschmann actually uses vdW CO2, but we skip it and use reverse reaction""",
@@ -400,39 +380,23 @@
 #skip R42
 #skip R43
 
-# entry(
-#     index = 44,
-#     label = "HOCXO + Ni <=> OCX + HOX",
-#     kinetics = SurfaceArrhenius(
-#         A=(1.46E20, 'm^2/(mol*s)'),
-#         n = -0.213,
-#         Ea=(54300.0, 'J/mol'),
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#     ),
-#     shortDesc = u"""Default""",
-#     longDesc = u"""R44""",
-# 	metal = "Ni",
-# )
-
-#skip R45
-
 entry(
-    index = 45,
-    label = "OCX + HOX <=> HOCXO + Ni",
+    index = 44,
+    label = "HOCXO + Ni <=> OCX + HOX",
     kinetics = SurfaceArrhenius(
-        A=(6.003E17, 'm^2/(mol*s)'),
-        n = 0.213,
-        Ea=(97630.0, 'J/mol'),
+        A=(1.46E20, 'm^2/(mol*s)'),
+        n = -0.213,
+        Ea=(54300.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-50000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R44""",
 	metal = "Ni",
 )
 
+#skip R45
+
 entry(
     index = 46,
     label = "HOCXO + Ni <=> CO2 + HX + Ni",
@@ -460,7 +424,6 @@
         Ea=(0.0, 'J/mol'),
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (50000, 'J/mol')}},
     ),
     shortDesc = u"""Default""",
     longDesc = u"""R48""",

input/kinetics/libraries/Surface/Methane/Herrera_Delgado_Ni/dictionary.txt

@@ -0,0 +1,124 @@
+
+Ni
+1 X u0 p0 c0
+
+O2
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+
+
+H2O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+
+CO2
+1 C u0 p0 c0 {2,D} {3,D}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+
+
+CH2O
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+
+
+CH3OH
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
+
+
+OX
+1 X u0 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+
+
+CH3X
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 X u0 p0 {1,S}
+
+CH2X
+1 C u0 p0 {2,S} {3,S} {4,D}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,D}
+
+CHX
+1 C u0 p0 {2,S} {3,T}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,T}
+
+CX
+1 C u0 p0 {2,Q}
+2 X u0 p0 {1,Q}
+
+HX
+1 H u0 p0 {2,S}
+2 X u0 p0 {1,S}
+
+
+HOX
+1 O u0 p2 {2,S} {3,S}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,S}
+
+
+OCX
+1 C u0 p0 {2,D} {3,D}
+2 O u0 p2 {1,D} 
+3 X u0 p0 {1,D} 
+
+OCXOX
+1 C u0 p0 {2,D} {3,S} {4,S}
+2 O u0 p2 {1,D}
+3 X u0 p0 {1,S}
+4 O u0 p2 {1,S} {5,S}
+5 X u0 p0 {4,S}
+
+HOCXO
+1 C u0 p0 {2,D} {3,S} {5,S}
+2 O u0 p2 {1,D}
+3 O u0 p2 {1,S} {4,S}
+4 H u0 p0 {3,S}
+5 X u0 p0 {1,S}
+
+CXHO
+1 C u0 p0 {2,D} {3,S} {4,S}
+2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,S}
+
+