#Git Commit
#RMG-Py:670e781c961166271c9ea7e605de45cb8bf8d383
#RMG-Database:efa658f48e6698ea48fb102fdfc2db3eafb37daf

database(
    thermoLibraries = ['primaryThermoLibrary','SulfurLibrary'],
    reactionLibraries = [],
    seedMechanisms = ['Sulfur/DTBS'],
    kineticsDepositories = ['training'],
    kineticsFamilies = 'default',
    kineticsEstimator = 'rate rules',
)

species(
    label = "DTBS",
    reactive = True,
    structure = adjacencyList(
"""
1  C u0 p0 c0 {3,S} {4,S} {5,S} {9,S}
2  C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {1,S} {16,S} {17,S} {18,S}
6  C u0 p0 c0 {2,S} {19,S} {20,S} {21,S}
7  C u0 p0 c0 {2,S} {22,S} {23,S} {24,S}
8  C u0 p0 c0 {2,S} {25,S} {26,S} {27,S}
9  S u0 p2 c0 {1,S} {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 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {6,S}
21 H u0 p0 c0 {6,S}
22 H u0 p0 c0 {7,S}
23 H u0 p0 c0 {7,S}
24 H u0 p0 c0 {7,S}
25 H u0 p0 c0 {8,S}
26 H u0 p0 c0 {8,S}
27 H u0 p0 c0 {8,S}
"""),
)

species(
    label = "H2S",
    reactive = True,
    structure = adjacencyList(
"""
1 S u0 p2 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
"""),
)

species(
    label = "C4H8",
    reactive = True,
    structure = adjacencyList(
"""
1  C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {2,S} {4,D}
4  C u0 p0 c0 {3,D} {11,S} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,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 {4,S}
12 H u0 p0 c0 {4,S}
"""),
)

species(
    label = "C4H9SH",
    reactive = True,
    structure = adjacencyList(
"""
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 u0 p2 c0 {1,S} {15,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}
15 H u0 p0 c0 {5,S}
"""),
)

species(
    label = "C4H10",
    reactive = True,
    structure = adjacencyList(
"""
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  H u0 p0 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}
"""),
)

species(
    label = "S8",
    reactive = True,
    structure = adjacencyList(
"""
1 S u0 p2 c0 {2,S} {8,S}
2 S u0 p2 c0 {1,S} {3,S}
3 S u0 p2 c0 {2,S} {4,S}
4 S u0 p2 c0 {3,S} {5,S}
5 S u0 p2 c0 {4,S} {6,S}
6 S u0 p2 c0 {5,S} {7,S}
7 S u0 p2 c0 {6,S} {8,S}
8 S u0 p2 c0 {1,S} {7,S}
"""),
)

species(
    label = "S6J",
    reactive = True,
    structure = adjacencyList(
"""
multiplicity 3
1 S u0 p2 c0 {2,S} {3,S}
2 S u0 p2 c0 {1,S} {4,S}
3 S u0 p2 c0 {1,S} {5,S}
4 S u0 p2 c0 {2,S} {6,S}
5 S u1 p2 c0 {3,S}
6 S u1 p2 c0 {4,S}
"""),
)

species(
    label = "S8J",
    reactive = True,
    structure = adjacencyList(
"""
multiplicity 3
1 S u0 p2 c0 {2,S} {3,S}
2 S u0 p2 c0 {1,S} {4,S}
3 S u0 p2 c0 {1,S} {5,S}
4 S u0 p2 c0 {2,S} {6,S}
5 S u0 p2 c0 {3,S} {7,S}
6 S u0 p2 c0 {4,S} {8,S}
7 S u1 p2 c0 {5,S}
8 S u1 p2 c0 {6,S}
"""),
)

species(
    label = "S6",
    reactive = True,
    structure = adjacencyList(
"""
1 S u0 p2 c0 {2,S} {6,S}
2 S u0 p2 c0 {1,S} {3,S}
3 S u0 p2 c0 {2,S} {4,S}
4 S u0 p2 c0 {3,S} {5,S}
5 S u0 p2 c0 {4,S} {6,S}
6 S u0 p2 c0 {1,S} {5,S}
"""),
)

species(
    label = "S4J",
    reactive = True,
    structure = adjacencyList(
"""
multiplicity 3
1 S u0 p2 c0 {2,S} {3,S}
2 S u0 p2 c0 {1,S} {4,S}
3 S u1 p2 c0 {1,S}
4 S u1 p2 c0 {2,S}
"""),
)

species(
    label = "S4",
    reactive = True,
    structure = adjacencyList(
"""
1 S u0 p2 c0 {2,S} {4,S}
2 S u0 p2 c0 {1,S} {3,S}
3 S u0 p2 c0 {2,S} {4,S}
4 S u0 p2 c0 {1,S} {3,S}
"""),
)

simpleReactor(
    temperature = (653,"K"),
    pressure = (15,"torr"),
    initialMoleFractions={
        "S8J": 0,
        "H2S": 0,
        "C4H10": 0,
        "S6J": 0,
        "S8": 0,
        "C4H8": 0,
        "S4J": 0,
        "S6": 0,
        "DTBS": 1,
        "C4H9SH": 0,
        "S4": 0,
    },
    terminationTime = (1e+12,"s"),
    terminationConversion = {
        "DTBS": 0.6,
    },
)

simpleReactor(
    temperature = (653,"K"),
    pressure = (116,"torr"),
    initialMoleFractions={
        "S8J": 0,
        "H2S": 0,
        "C4H10": 0,
        "S6J": 0,
        "S8": 0,
        "C4H8": 0,
        "S4J": 0,
        "S6": 0,
        "DTBS": 1,
        "C4H9SH": 0,
        "S4": 0,
    },
    terminationTime = (1e+12,"s"),
    terminationConversion = {
        "DTBS": 0.6,
    },
)

simpleReactor(
    temperature = (653,"K"),
    pressure = (217,"torr"),
    initialMoleFractions={
        "S8J": 0,
        "H2S": 0,
        "C4H10": 0,
        "S6J": 0,
        "S8": 0,
        "C4H8": 0,
        "S4J": 0,
        "S6": 0,
        "DTBS": 1,
        "C4H9SH": 0,
        "S4": 0,
    },
    terminationTime = (1e+12,"s"),
    terminationConversion = {
        "DTBS": 0.6,
    },
)

simulator(
    atol = 1e-16,
    rtol = 1e-08,
    sens_atol = 1e-06,
    sens_rtol = 0.0001,
)

model(
    toleranceMoveToCore = 0.05,
    toleranceKeepInEdge = 0,
    toleranceInterruptSimulation = 0.05,
    maximumEdgeSpecies = 100000,
)

generatedSpeciesConstraints(
    allowed = ['input species', 'seed mechanisms', 'reaction libraries'],
    maximumCarbonAtoms = 12,
    maximumSulfurAtoms = 2,
)

options(
    units = "si",
    saveRestartPeriod = None,
    generateOutputHTML = True,
    generatePlots = False,
    saveSimulationProfiles = False,
    saveEdgeSpecies = False,
    verboseComments = False,
)