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constants.py
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"""
Named constants, or objects with values that are constant, used by other
modules.
"""
# Universal gas constant [J mol^-1 K^-1]
GAS_CONST = 8.314
# The cooling rate in *C/min to use if a cool down period is specified
COOL_RATE = -13
# Tolerances for ODE solver
ABSOLUTE_TOLERANCE = 1E-11
RELATIVE_TOLERANCE = 1E-9
# MW Dictionary values are:
# [0] MW
# [1] phase (g,s,lt,t,char,H20,CO,CO2)
# The rest of the columns are information that is only needed for tar
# components, so it may be blank in species of other phases
# [2] phenolic family (phenol/syringol)
# [3] number of [C,H,O] in the molecule
# [4] number of each type of C-bond/functional group in each molecule
# [carbonyl, aromatic C-O, aromatic C-C, aromatic C-H, aliphatic C-O,
# Methoxyl-aromatic, aliphatic C-C]
# .
# You can make changes to this dictionary to adjust which fraction each species
# is attributed to when lumping (commonly changed might be methanol, ETOH,
# ALD3, so those are located at the top).
# .
# The phenolic family entry indicates whether a tar species belongs to the
# phenol family or the syringol family (has methoxyl groups).
MW = {'CH3OH' : [32 , 'lt' , ' ', [1 , 4 , 1 ], [0, 0, 0, 0, 1, 0, 0]],
'ETOH' : [46 , 'lt' , ' ', [2 , 6 , 1 ], [0, 0, 0, 0, 1, 0, 1]],
'ALD3' : [58 , 'lt' , ' ', [3 , 6 , 1 ], [1, 0, 0, 0, 0, 0, 2]],
'PLIGH' : [436, 's' , ' ', [22, 28, 9 ], [0, 7, 1, 4, 5, 4, 1]],
'LIGH' : [437, 's' , ' '],
'PLIGO' : [422, 's' , ' ', [20, 22, 10], [1, 7, 1, 4, 3, 4, 0]],
'LIGO' : [423, 's' , ' '],
'PLIGC' : [300, 's' , ' ', [17, 16, 5 ], [1, 3, 1, 8, 3, 0, 1]],
'LIGC' : [301, 's' , ' '],
'PLIGM2' : [378, 's' , ' '],
'LIGM2' : [379, 's' , ' '],
'PLIG' : [258, 's' , ' '],
'LIG' : [259, 's' , ' '],
'PADIOM2' : [227, 's' , ' '],
'ADIOM2' : [228, 's' , ' '],
'PADIO' : [167, 's' , ' '],
'ADIO' : [168, 's' , ' '],
'PFET3' : [165, 's' , ' '],
'PFET3M2' : [225, 's' , ' '],
'SYNAPYL' : [210, 's' , ' '],
'COUMARYL' : [150, 's' , ' '],
'PKETM2' : [225, 's' , ' '],
'KETM2' : [226, 's' , ' '],
'KET' : [166, 's' , ' '],
'KETDM2' : [208, 's' , ' '],
'KETD' : [148, 's' , ' '],
'MGUAI' : [154, 's' , ' '],
'PHENOL' : [94 , 's' , ' '],
'C10H2M4' : [244, 's' , ' '],
'C10H2M2' : [182, 's' , ' '],
'C10H2' : [122, 's' , ' '],
'CHAR' : [120, 'char', ' '],
'PC2H2' : [26 , 's' , ' '],
'PCH2P' : [14 , 's' , ' '],
'PCOS' : [28 , 's' , ' '],
'PCOH' : [28 , 's' , ' '],
'PCH2OH' : [31 , 's' , ' '],
'PCHO' : [29 , 's' , ' '],
'PCHOHP' : [30 , 's' , ' '],
'PRLIGM2A' : [377, 's' , ' '],
'RLIGM2A' : [378, 's' , ' '],
'RLIGM2B' : [378, 's' , ' '],
'RLIGA' : [258, 's' , ' '],
'RLIGB' : [258, 's' , ' '],
'PRADIOM2' : [226, 's' , ' '],
'RADIOM2' : [227, 's' , ' '],
'PRADIO' : [166, 's' , ' '],
'RADIO' : [167, 's' , ' '],
'PRKETM2' : [224, 's' , ' '],
'RKETM2' : [225, 's' , ' '],
'RKET' : [165, 's' , ' '],
'PRFET3M2' : [224, 's' , ' '],
'PRFET3' : [164, 's' , ' '],
'RPHENOL' : [91 , 's' , ' '],
'RPHENOXM2': [152, 's' , ' '],
'RPHENOX' : [90 , 's' , ' '],
'RCH3O' : [31 , 'g' , ' ', [1 , 3 , 1 ]],
'CO' : [28 , 'CO' , ' ', [1 , 0 , 1 ]],
'H2' : [2 , 'g' , ' ', [0 , 2 , 0 ]],
'PCHP2' : [13 , 's' , ' '],
'RCH3' : [15 , 'g' , ' ', [1 , 3 , 0 ]],
'PH2' : [2 , 's' , ' '],
'H2O' : [18 , 'H2O' , ' ', [0 , 2 , 1 ], [0, 0, 0, 0, 0, 0, 0]],
'C2H6' : [30 , 'g' , ' ', [2 , 6 , 0 ]],
'PCH3' : [15 , 's' , ' '],
'CH3CHO' : [44 , 'g' , ' ', [2 , 4 , 1 ]],
'CO2' : [44 , 'CO2' , ' ', [1 , 0 , 2 ]],
'CH2CO' : [42 , 'g' , ' ', [2 , 2 , 1 ]],
'OH' : [17 , 'g' , ' ', [0 , 1 , 1 ]],
'C3H6' : [42 , 'g' , ' ', [3 , 6 , 0 ]],
'C3H6O2' : [74 , 'lt' , ' ', [3 , 6 , 2 ], [0, 1, 0, 1, 1, 0, 0]],
'C3H4O2' : [72 , 'lt' , ' ', [3 , 4 , 2 ], [1, 1, 0, 1, 0, 0, 0]],
'RC3H7O2' : [75 , 'lt' , ' ', [3 , 7 , 2 ], [0, 0, 0, 0, 2, 0, 1]],
'RC3H5O2' : [73 , 'lt' , ' ', [3 , 5 , 2 ], [0, 1, 0, 1, 1, 0, 0]],
'RC3H3O' : [55 , 'lt' , ' ', [3 , 3 , 1 ], [1, 0, 0, 2, 0, 0, 0]],
'PRLIGH' : [435, 's' , ' '],
'PRLIGH2' : [435, 's' , ' '],
'RMGUAI' : [153, 's' , ' '],
'RLIGH' : [436, 's' , ' '],
'PCOHP2' : [29 , 's' , ' '],
'VADIOM2' : [228, 't' , 's', [11, 16, 5 ], [0, 3, 1, 2, 2, 2, 1]],
'VKETM2' : [226, 't' , 's', [11, 14, 5 ], [1, 3, 1, 2, 1, 2, 1]],
'VKETDM2' : [208, 't' , 's', [11, 12, 4 ], [1, 3, 3, 2, 0, 2, 0]],
'VSYNAPYL' : [210, 't' , 's', [11, 14, 4 ], [0, 3, 3, 2, 1, 2, 0]],
'VMGUAI' : [154, 't' , 's', [8 , 10, 3 ], [0, 3, 0, 3, 0, 2, 0]],
'VCOUMARYL': [150, 't' , 'p', [9 , 10, 2 ], [0, 1, 3, 4, 1, 0, 0]],
'VADIO' : [168, 't' , 'p', [9 , 12, 3 ], [0, 1, 1, 4, 2, 0, 1]],
'VKET' : [166, 't' , 'p', [9 , 10, 3 ], [1, 1, 1, 4, 1, 0, 1]],
'VKETD' : [148, 't' , 'p', [9 , 8 , 2 ], [1, 1, 3, 4, 0, 0, 0]],
'VPHENOL' : [94 , 't' , 'p', [6 , 6 , 1 ], [0, 1, 0, 5, 0, 0, 0]],
'C3H4O' : [56 , 'lt' , ' ', [3 , 4 , 1 ], [1, 0, 0, 2, 0, 0, 0]],
'C3H8O2' : [76 , 'lt' , ' ', [3 , 8 , 2 ], [0, 0, 0, 0, 2, 0, 1]],
'CH4' : [16 , 'g' , ' ', [1 , 4 , 0 ]]}