Add seed mechanism for DTBS model to libraries

Author: mliu49

input/kinetics/libraries/Sulfur/DTBS/dictionary.txt

@@ -0,0 +1,55 @@
+S2JJ
+multiplicity 3
+1 S u1 p2 c0 {2,S}
+2 S u1 p2 c0 {1,S}
+
+S2
+1 S u0 p2 c0 {2,D}
+2 S u0 p2 c0 {1,D}
+
+HSJ
+multiplicity 2
+1 S u1 p2 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+HSSH
+1 S u0 p2 c0 {2,S} {3,S}
+2 S u0 p2 c0 {1,S} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C4H9SJ
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+5 S u1 p2 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,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}
+
+C4H8JSH
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u1 p0 c0 {1,S} {12,S} {13,S}
+5 S u0 p2 c0 {1,S} {14,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,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 {5,S}
+
+

input/kinetics/libraries/Sulfur/DTBS/reactions.py

@@ -0,0 +1,33 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Sulfur/DTBS"
+shortDesc = u"Di-tert-butyl Sulfide Seed Mechanism"
+longDesc = u"""
+Sulfur library originally created by Caleb Class in RMG-Java.
+Source of kinetics is unclear, although most likely from his quantum calculations.
+"""
+entry(
+    index = 1,
+    label = "S2 <=> S2JJ",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 2,
+    label = "C4H8JSH <=> C4H9SJ",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3760, 's^-1'), n=2.4, Ea=(12.28, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 3,
+    label = "HSJ + HSJ <=> HSSH",
+    degeneracy = 1,
+    kinetics = ThirdBody(
+        arrheniusLow = Arrhenius(A=(8.7e+18, 'cm^6/(mol^2*s)'), n=-0.76, Ea=(0, 'kJ/mol'), T0=(1, 'K')),
+        efficiencies = {},
+    ),
+)
+