def test_ch4_ion(self):
cti2yaml.convert(Path(self.test_data_dir).joinpath("ch4_ion.cti"),
Path(self.test_work_dir).joinpath("ch4_ion.yaml"))
ctiGas, yamlGas = self.checkConversion("ch4_ion")
self.checkThermo(ctiGas, yamlGas, [300, 500, 1300, 2000])
self.checkKinetics(ctiGas, yamlGas, [900, 1800], [2e5, 20e5])
self.checkTransport(ctiGas, yamlGas, [298, 1001, 2400])
def loader(self, path):
# path is assumed to be the path dictionary
surfaces = []
if path['mech'].suffix in ['.yaml', '.yml'
]: # check if it's a yaml cantera file
mech_path = str(path['mech'])
else: # if not convert into yaml cantera file
mech_path = str(path['Cantera_Mech'])
if path['mech'].suffix == '.cti':
cti2yaml.convert(path['mech'], path['Cantera_Mech'])
elif path['mech'].suffix in ['.ctml', '.xml']:
raise Exception('not implemented')
#ctml2yaml.convert(path['mech'], path['Cantera_Mech'])
else: # if not a cantera file, assume chemkin
surfaces = self.chemkin2cantera(path)
print('Validating mechanism...', end='')
try: # This test taken from ck2cti
self.yaml_txt = path['Cantera_Mech'].read_text(
) # Storing full text could be bad if large
self.gas = ct.Solution(yaml=self.yaml_txt)
for surfname in surfaces:
phase = ct.Interface(outName, surfname, [self.gas])
print('PASSED.')
except RuntimeError as e:
print('FAILED.')
print(e)
def test_Redlich_Kwong_CO2(self):
cti2yaml.convert(Path(self.test_data_dir).joinpath('co2_RK_example.cti'),
Path(self.test_work_dir).joinpath('co2_RK_example.yaml'))
ctiGas, yamlGas = self.checkConversion('co2_RK_example')
for P in [1e5, 2e6, 1.3e7]:
yamlGas.TP = ctiGas.TP = 300, P
self.checkThermo(ctiGas, yamlGas, [300, 400, 500])
def test_Redlich_Kwong_ndodecane(self):
cti2yaml.convert(Path(self.cantera_data).joinpath('nDodecane_Reitz.cti'),
Path(self.test_work_dir).joinpath('nDodecane_Reitz.yaml'))
ctiGas, yamlGas = self.checkConversion('nDodecane_Reitz')
self.checkThermo(ctiGas, yamlGas, [300, 400, 500])
self.checkKinetics(ctiGas, yamlGas, [300, 500, 1300], [1e5, 2e6, 1.4e7],
1e-6)
def test_sofc(self):
cti2yaml.convert(
Path(self.cantera_data).joinpath('sofc.cti'),
Path(self.test_work_dir).joinpath('sofc.yaml'))
ctiGas, yamlGas = self.checkConversion('sofc')
ctiMetal, yamlMetal = self.checkConversion('sofc', phaseid='metal')
ctiOxide, yamlOxide = self.checkConversion('sofc',
phaseid='oxide_bulk')
ctiMSurf, yamlMSurf = self.checkConversion(
'sofc',
ct.Interface,
phaseid='metal_surface',
ctiphases=[ctiGas, ctiMetal],
yamlphases=[yamlGas, yamlMetal])
ctiOSurf, yamlOSurf = self.checkConversion(
'sofc',
ct.Interface,
phaseid='oxide_surface',
ctiphases=[ctiGas, ctiOxide],
yamlphases=[yamlGas, yamlOxide])
cti_tpb, yaml_tpb = self.checkConversion(
'sofc',
ct.Interface,
phaseid='tpb',
ctiphases=[ctiMetal, ctiMSurf, ctiOSurf],
yamlphases=[yamlMetal, yamlMSurf, yamlOSurf])
self.checkThermo(ctiMSurf, yamlMSurf, [900, 1000, 1100])
self.checkThermo(ctiOSurf, yamlOSurf, [900, 1000, 1100])
ctiMetal.electric_potential = yamlMetal.electric_potential = 2
self.checkKinetics(cti_tpb, yaml_tpb, [900, 1000, 1100], [1e5])
ctiMetal.electric_potential = yamlMetal.electric_potential = 4
self.checkKinetics(cti_tpb, yaml_tpb, [900, 1000, 1100], [1e5])
def test_pdep(self):
cti2yaml.convert(
Path(self.test_data_dir).joinpath('pdep-test.cti'),
Path(self.test_work_dir).joinpath('pdep-test.yaml'))
ctiPhase, yamlPhase = self.checkConversion('pdep-test')
self.checkKinetics(ctiPhase, yamlPhase, [300, 1000, 2200],
[100, ct.one_atm, 2e5, 2e6, 9.9e6])
def test_liquidvapor(self):
cti2yaml.convert(Path(self.cantera_data).joinpath('liquidvapor.cti'),
Path(self.test_work_dir).joinpath('liquidvapor.yaml'))
for name in ['water', 'nitrogen', 'methane', 'hydrogen', 'oxygen',
'hfc134a', 'carbondioxide', 'heptane']:
ctiPhase, yamlPhase = self.checkConversion('liquidvapor', name=name)
self.checkThermo(ctiPhase, yamlPhase,
[1.3 * ctiPhase.min_temp, 0.7 * ctiPhase.max_temp])
def test_ptcombust(self):
cti2yaml.convert(Path(self.cantera_data).joinpath('ptcombust.cti'),
Path(self.test_work_dir).joinpath('ptcombust.yaml'))
ctiGas, yamlGas = self.checkConversion('ptcombust')
ctiSurf, yamlSurf = self.checkConversion('ptcombust', ct.Interface,
name='Pt_surf', ctiphases=[ctiGas], yamlphases=[yamlGas])
self.checkKinetics(ctiGas, yamlGas, [500, 1200], [1e4, 3e5])
self.checkThermo(ctiSurf, yamlSurf, [400, 800, 1600])
self.checkKinetics(ctiSurf, yamlSurf, [500, 1200], [1e4, 3e5])
def test_diamond(self):
cti2yaml.convert(pjoin(self.cantera_data, 'diamond.cti'), 'diamond.yaml')
ctiGas, yamlGas = self.checkConversion('diamond', phaseid='gas')
ctiSolid, yamlSolid = self.checkConversion('diamond', phaseid='diamond')
ctiSurf, yamlSurf = self.checkConversion('diamond',
ct.Interface, phaseid='diamond_100', ctiphases=[ctiGas, ctiSolid],
yamlphases=[yamlGas, yamlSolid])
self.checkThermo(ctiSolid, yamlSolid, [300, 500])
self.checkThermo(ctiSurf, yamlSurf, [330, 490])
self.checkKinetics(ctiSurf, yamlSurf, [400, 800], [2e5])
def test_ptcombust(self):
cti2yaml.convert(pjoin(self.cantera_data, 'ptcombust.cti'),
'ptcombust.yaml')
ctiGas, yamlGas = self.checkConversion('ptcombust')
ctiSurf, yamlSurf = self.checkConversion('ptcombust', ct.Interface,
phaseid='Pt_surf', ctiphases=[ctiGas], yamlphases=[yamlGas])
self.checkKinetics(ctiGas, yamlGas, [500, 1200], [1e4, 3e5])
self.checkThermo(ctiSurf, yamlSurf, [400, 800, 1600])
self.checkKinetics(ctiSurf, yamlSurf, [500, 1200], [1e4, 3e5])
def test_lithium_ion_battery(self):
cti2yaml.convert(
Path(self.cantera_data).joinpath('lithium_ion_battery.cti'),
Path(self.test_work_dir).joinpath('lithium_ion_battery.yaml'))
name = 'lithium_ion_battery'
ctiAnode, yamlAnode = self.checkConversion(name, phaseid='anode')
ctiCathode, yamlCathode = self.checkConversion(name, phaseid='cathode')
ctiMetal, yamlMetal = self.checkConversion(name, phaseid='electron')
ctiElyt, yamlElyt = self.checkConversion(name, phaseid='electrolyte')
ctiAnodeInt, yamlAnodeInt = self.checkConversion(
name,
phaseid='edge_anode_electrolyte',
ctiphases=[ctiAnode, ctiMetal, ctiElyt],
yamlphases=[yamlAnode, yamlMetal, yamlElyt])
ctiCathodeInt, yamlCathodeInt = self.checkConversion(
name,
phaseid='edge_cathode_electrolyte',
ctiphases=[ctiCathode, ctiMetal, ctiElyt],
yamlphases=[yamlCathode, yamlMetal, yamlElyt])
self.checkThermo(ctiAnode, yamlAnode, [300, 330])
self.checkThermo(ctiCathode, yamlCathode, [300, 330])
ctiAnode.X = yamlAnode.X = [0.7, 0.3]
self.checkThermo(ctiAnode, yamlAnode, [300, 330])
ctiCathode.X = yamlCathode.X = [0.2, 0.8]
self.checkThermo(ctiCathode, yamlCathode, [300, 330])
for phase in [
ctiAnode, yamlAnode, ctiCathode, yamlCathode, ctiMetal,
yamlMetal, ctiElyt, yamlElyt, ctiAnodeInt, yamlAnodeInt,
ctiCathodeInt, yamlCathodeInt
]:
phase.TP = 300, 1e5
ctiMetal.electric_potential = yamlMetal.electric_potential = 0
ctiElyt.electric_potential = yamlElyt.electric_potential = 1.9
self.checkKinetics(ctiAnodeInt, yamlAnodeInt, [300], [1e5])
ctiMetal.electric_potential = yamlMetal.electric_potential = 2.2
ctiElyt.electric_potential = yamlElyt.electric_potential = 0
self.checkKinetics(ctiCathodeInt, yamlCathodeInt, [300], [1e5])
def setUpClass(cls):
super().setUpClass()
cti2yaml.convert(Path(cls.cantera_data).joinpath('gri30.cti'),
Path(cls.test_work_dir).joinpath('gri30.yaml'))
def setUpClass(cls):
super().setUpClass()
cti2yaml.convert(pjoin(cls.cantera_data, 'gri30.cti'), 'gri30.yaml')
