T_high=3500.,
model=H2_statmech)
# Compare the statistical mechanical model to the empirical model
f3, ax3 = H2_nasa.plot_statmech_and_empirical(Cp_units='J/mol/K',
H_units='kJ/mol',
S_units='J/mol/K',
G_units='kJ/mol')
f3.set_size_inches(6, 8)
f3.set_dpi(150)
plt.show()
# In[7]:
from pmutt.empirical.shomate import Shomate
H2_shomate = Shomate.from_model(model=H2_nasa)
# Compare the statistical mechanical model to the empirical model
f3, ax3 = H2_shomate.plot_statmech_and_empirical(Cp_units='J/mol/K',
H_units='kJ/mol',
S_units='J/mol/K',
G_units='kJ/mol')
f3.set_size_inches(6, 8)
f3.set_dpi(150)
plt.show()
# The ``Shomate`` is a simpler polynomial than the ``Nasa`` polynomial so it does not capture the features as well for the large T range. It is always a good idea to check your fit.
# <a id='section_5'></a>
# # 5. Input/Output
def setUp(self):
unittest.TestCase.setUp(self)
self.Shomate_direct = Shomate(name='H2O',
elements={
'H': 2,
'O': 1
},
a=np.array([
30.09200, 6.832514, 6.793435,
-2.534480, 0.082139, -250.8810,
223.3967, -241.8264
]),
T_low=500.,
T_high=1700.)
self.Shomate_direct_dict = {
'class':
"<class 'pmutt.empirical.shomate.Shomate'>",
'name':
'H2O',
'phase':
None,
'elements': {
'H': 2,
'O': 1
},
'a': [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810,
223.3967, -241.8264
],
'T_low':
500.,
'T_high':
1700.,
'notes':
None,
'model':
None,
'misc_models':
None,
'smiles':
None,
'type':
'shomate',
'units':
'J/mol/K'
}
self.Shomate_data = Shomate.from_data(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
T=np.array([
500., 525., 550., 575., 600., 625., 650., 675., 700., 725.,
750., 775., 800., 825., 850., 875., 900., 925., 950., 975.,
1000., 1025., 1050., 1075., 1100., 1125., 1150., 1175., 1200.,
1225., 1250., 1275., 1300., 1325., 1350., 1375., 1400., 1425.,
1450., 1475., 1500., 1525., 1550., 1575., 1600., 1625., 1650.,
1675., 1700.
]),
CpoR=np.array([
4.235796744, 4.267598139, 4.300310233, 4.333821197,
4.368036178, 4.402873306, 4.438260758, 4.474134568,
4.510436977, 4.547115164, 4.584120285, 4.621406707,
4.658931423, 4.696653576, 4.734534089, 4.772535363,
4.810621034, 4.848755777, 4.886905141, 4.925035419,
4.963113539, 5.001106966, 5.038983636, 5.07671188, 5.114260381,
5.151598119, 5.18869434, 5.225518516, 5.262040323, 5.298229611,
5.334056387, 5.369490794, 5.404503098, 5.439063673, 5.47314299,
5.506711603, 5.539740144, 5.572199316, 5.604059881,
5.635292657, 5.665868512, 5.695758359, 5.724933152,
5.753363882, 5.781021572, 5.807877279, 5.833902083,
5.859067093, 5.883343439
]),
T_ref=298.,
HoRT_ref=-97.55170383,
SoR_ref=22.71163786)
self.Shomate_statmech = Shomate.from_model(
name='H2O',
elements={
'H': 2,
'O': 1
},
phase='g',
model=StatMech,
trans_model=trans.FreeTrans,
n_degrees=3,
vib_model=vib.HarmonicVib,
elec_model=elec.GroundStateElec,
rot_model=rot.RigidRotor,
potentialenergy=-14.2209,
atoms=molecule('H2O'),
symmetrynumber=2,
spin=0,
vib_wavenumbers=np.array([0.47462, 0.46033, 0.19633]),
T_low=500.,
T_high=1700.)
self.mw = get_molecular_weight({'H': 2, 'O': 1}) # g/mol