def test_set_customary_units(self):
tr1 = ct.GasTransportData()
tr1.set_customary_units('linear', 3.62, 97.53, 1.76,
dispersion_coefficient = 2.995,
quadrupole_polarizability = 3.602)
tr2 = self.gas.species('N2').transport
self.assertNear(tr1.dispersion_coefficient, tr2.dispersion_coefficient)
self.assertNear(tr1.quadrupole_polarizability, tr2.quadrupole_polarizability)
def test_set_customary_units(self):
tr1 = ct.GasTransportData()
tr1.set_customary_units('nonlinear', 2.60, 572.40, 1.84, 0.0, 4.00)
tr2 = self.gas.species('H2O').transport
self.assertEqual(tr1.geometry, tr2.geometry)
self.assertNear(tr1.diameter, tr2.diameter)
self.assertNear(tr1.well_depth, tr2.well_depth)
self.assertNear(tr1.dipole, tr2.dipole)
self.assertNear(tr1.polarizability, tr2.polarizability)
self.assertNear(tr1.rotational_relaxation, tr2.rotational_relaxation)
def to_cantera(self):
"""
Returns a Cantera GasTransportData object.
The Cantera usage is as follows:
GasTransportData().set_customary_units(self, geometry, diameter, well_depth, dipole=0.0, polarizability=0.0, rotational_relaxation=0.0, acentric_factor=0.0)
Set the parameters using customary units: diameter in Angstroms, well depth in Kelvin, dipole in Debye, rotational relaxiation at 298 K, and polarizability in Angstroms^3.
These are the units used in in CK-style input files.
"""
import cantera as ct
ct_transport = ct.GasTransportData()
if self.shapeIndex == 0:
geometry = 'atom'
elif self.shapeIndex == 1:
geometry = 'linear'
elif self.shapeIndex == 2:
geometry = 'nonlinear'
# collision diameter in angstroms
diameter = self.sigma.value_si * 1e10
# Well depth in Kelvins
well_depth = self.epsilon.value_si / constants.R
# Dipole in debye
dipole = self.dipoleMoment.value_si * constants.c * 1e21 if self.dipoleMoment else 0.0
# polarizability in cubic angstroms
polarizability = self.polarizability.value_si * 1e30 if self.polarizability else 0.0
rotational_relaxation = self.rotrelaxcollnum if self.rotrelaxcollnum else 0.0
acentric_factor = 0.0
ct_transport.set_customary_units(geometry, diameter, well_depth,
dipole, polarizability,
rotational_relaxation,
acentric_factor)
return ct_transport
