def _thermo_wrapper(self, eos):
"""
Generate thermodynamic predictions from eos object
Parameters
----------
eos : obj
EOS object with updated parameters
Returns
-------
phase_list : float
A list of the predicted thermodynamic values estimated from thermo calculation. This list can be composed of lists or floats
"""
if self.calctype == "phase_xiT":
try:
output_dict = thermo(eos, self._thermodict)
output = [output_dict['P'], output_dict["yi"]]
except:
raise ValueError("Calculation of calc_xT_phase failed")
elif self.calctype == "phase_yiT":
try:
output_dict = thermo(eos, self._thermodict)
output = [output_dict['P'], output_dict["xi"]]
except:
raise ValueError("Calculation of calc_yT_phase failed")
return output
def _thermo_wrapper(self):
"""
Generate thermodynamic predictions from Eos object
Returns
-------
phase_list : float
A list of the predicted thermodynamic values estimated from thermo calculation. This list can be composed of lists or floats
"""
# Remove results
opts = self.thermodict.copy()
tmp = self.result_keys + ["name", "parameters_guess"]
for key in tmp:
if key in opts:
del opts[key]
if self.thermodict["calculation_type"] == "bubble_pressure":
try:
output_dict = thermo(self.Eos, **opts)
output = [output_dict["P"], output_dict["yi"]]
except Exception:
raise ValueError("Calculation of calc_bubble_pressure failed")
elif self.thermodict["calculation_type"] == "dew_pressure":
try:
output_dict = thermo(self.Eos, **opts)
output = [output_dict["P"], output_dict["xi"]]
except Exception:
raise ValueError("Calculation of calc_dew_pressure failed")
return output
def _thermo_wrapper(self, eos):
"""
Generate thermodynamic predictions from eos object
Parameters
----------
eos : obj
EOS object with updated parameters
Returns
-------
phase_list : float
A list of the predicted thermodynamic values estimated from thermo calculation. This list can be composed of lists or floats
"""
# Check bead type
if 'xilist' not in self._thermodict:
if len(eos._nui) > 1:
raise ValueError(
"Ambiguous instructions. Include xi to define intended component to obtain saturation properties"
)
else:
self._thermodict['xilist'] = np.array(
[[1.0] for x in range(len(self._thermodict['Tlist']))])
# Run thermo calculations
try:
output_dict = thermo(eos, self._thermodict)
output = [
output_dict["Psat"], output_dict["rhol"], output_dict["rhov"]
]
except:
raise ValueError("Calculation of calc_Psat failed")
return output
def _thermo_wrapper(self):
"""
Generate thermodynamic predictions from Eos object
Returns
-------
phase_list : float
A list of the predicted thermodynamic values estimated from thermo calculation. This list can be composed of lists or floats
"""
# Remove results
opts = self.thermodict.copy()
tmp = self.result_keys + ["name", "parameters_guess"]
for key in tmp:
if key in opts:
del opts[key]
# Run thermo calculations
try:
output_dict = thermo(self.Eos, **opts)
output = [output_dict["delta"], output_dict["rhol"]]
except Exception:
raise ValueError("Calculation of solubility_parameter failed")
return output
def test_phase_xiT(eos=eos_co2_h2o, Tlist=Tlist, xilist=xilist):
output = thermo.thermo(eos, {
"calculation_type": "phase_xiT",
"Tlist": Tlist,
"xilist": xilist
})
# assert output["P"][0]==pytest.approx(1223211.573700886,abs=1e+1) and output["yi"][0]==pytest.approx([0.94880358, 0.05119642],abs=1e-4)
assert output["P"][0] == pytest.approx(
3042623.2, abs=1e+1) and output["yi"][0] == pytest.approx(
[0.97701902, 0.02298098], abs=1e-4)
def test_bubble_pressure(Eos=Eos_co2_h2o, Tlist=Tlist, xilist=xilist):
output = thermo.thermo(Eos,
calculation_type="bubble_pressure",
**{
"Tlist": Tlist,
"xilist": xilist,
"Pmin": [6900000],
"Pmax": [7100000]
})
assert output["P"][0] == pytest.approx(
7005198.6, abs=5e1) and output["yi"][0] == pytest.approx(
[0.98779049, 0.01220951], abs=1e-4)
def test_sat_props(eos=eos_co2_h2o, Tlist=Tlist):
output = thermo.thermo(
eos, {
"calculation_type": "sat_props",
"Tlist": Tlist,
"xilist": [np.array([0.0, 1.0])]
})
assert output["Psat"][0] == pytest.approx(
12314.30, abs=1e+1) and output["rhol"][0] == pytest.approx(
54700.25, abs=1e-1), output["rhol"][0] == pytest.approx(
2371.38970066, abs=1e-1)
def test_saturation_properties(Eos=Eos_co2_h2o, Tlist=Tlist):
output = thermo.thermo(Eos,
calculation_type="saturation_properties",
**{
"Tlist": Tlist,
"xilist": [np.array([0.0, 1.0])]
})
assert output["Psat"][0] == pytest.approx(
46266.2, abs=1e1) and output["rhol"][0] == pytest.approx(
53883.63, abs=1e-1), output["rhol"][0] == pytest.approx(
2371.38970066, abs=1e-1)
def test_vapor_properties(Eos=Eos_co2_h2o,
Tlist=Tlist,
yilist=yilist,
Plist=Plist):
output = thermo.thermo(Eos,
calculation_type="vapor_properties",
**{
"Tlist": Tlist,
"Plist": Plist,
"yilist": yilist
})
assert output["rhov"][0] == pytest.approx(
2938.3, abs=1e-1) and output["phiv"][0] == pytest.approx(
np.array([0.865397, 0.63848]), abs=1e-1)
def test_liquid_properties(Eos=Eos_co2_h2o,
Tlist=Tlist,
xilist=xilist,
Plist=Plist):
output = thermo.thermo(Eos,
calculation_type="liquid_properties",
**{
"Tlist": Tlist,
"Plist": Plist,
"xilist": xilist
})
assert output["rhol"][0] == pytest.approx(
53831.6, abs=1e-1) and output["phil"][0] == pytest.approx(
np.array([403.98, 6.8846e-03]), abs=1e-1)
def test_vapor_properties(eos=eos_co2_h2o,
Tlist=Tlist,
yilist=yilist,
Plist=Plist):
output = thermo.thermo(
eos, {
"calculation_type": "vapor_properties",
"Tlist": Tlist,
"Plist": Plist,
"yilist": yilist
})
# assert output["rhov"][0]==pytest.approx(37.85937201,abs=1e-1) and output["phiv"][0]==pytest.approx(np.array([2.45619145, 0.37836741]),abs=1e-1)
assert output["rhov"][0] == pytest.approx(
2156.81, abs=1e-1) and output["phiv"][0] == pytest.approx(
np.array([0.90729601, 0.13974291]), abs=1e-1)
def test_liquid_properties(eos=eos_co2_h2o,
Tlist=Tlist,
xilist=xilist,
Plist=Plist):
output = thermo.thermo(
eos, {
"calculation_type": "liquid_properties",
"Tlist": Tlist,
"Plist": Plist,
"xilist": xilist
})
# assert output["rhol"][0]==pytest.approx(54072.87630577754,abs=1e-1) and output["phil"][0]==pytest.approx(np.array([2646.44010, 0.120295122]),abs=1e-1)
assert output["rhol"][0] == pytest.approx(
54156.297, abs=1e-1) and output["phil"][0] == pytest.approx(
np.array([6.04140887e+01, 2.79514245e-03]), abs=1e-1)
def test_activity_coefficient(Eos=Eos_h2o_hexane,
Tlist=Tlist,
xilist=xilist,
yilist=yilist,
Plist=Plist):
output = thermo.thermo(Eos,
calculation_type="activity_coefficient",
**{
"Tlist": Tlist,
"Plist": Plist,
"yilist": yilist,
"xilist": xilist
})
print(output["gamma"])
assert output["gamma"][0] == pytest.approx(np.array(
[7.23733364e04, 6.30243983e-01]),
abs=1e-2)
import despasito
import despasito.input_output.read_input as io
import despasito.thermodynamics as thermo
import despasito.equations_of_state
despasito.initiate_logger(console=True, verbose=10)
Eos = despasito.equations_of_state.initiate_eos(
eos="saft.gamma_mie",
beads=["CH3", "CH2"],
molecular_composition=np.array([[2.0, 4.0], [2.0, 5.0]]),
bead_library=io.json_to_dict("../../library/SAFTgroup.json"),
cross_library=io.json_to_dict("../../library/SAFTcross.json"),
)
output = thermo.thermo(
Eos,
calculation_type="liquid_properties",
Tlist=320.0,
Plist=1e+5,
xilist=np.array([0.4, 0.6]),
)
print("Thermo Output", output)
args = (output["rhol"][0], 320.0, [0.4, 0.6])
print("Helmholtz Contributions:")
print(" Ideal: ", Eos.Aideal(*args))
print(" Monomer: ", Eos.saft_source.Amonomer(*args))
print(" Chain: ", Eos.saft_source.Achain(*args))
print(" Aassoc: ", Eos.Aassoc(*args))
import despasito
import despasito.input_output as io
import despasito.thermodynamics as thermo
import despasito.equations_of_state
despasito.initiate_logger(console=True, verbose=10)
beadlibrary = io.json_to_dict("../../library/SAFTgroup.json")
crosslibrary = io.json_to_dict("../../library/SAFTcross.json")
T = 320.0
P = 1e5
xi = np.array([0.4, 0.6])
beads = ["CH3", "CH2"]
nui = np.array([[2.0, 4.0], [2.0, 5.0]])
eos = despasito.equations_of_state.initiate_eos(
eos="saft.gamma_mie",
beads=beads,
molecular_composition=nui,
bead_library=beadlibrary,
cross_library=crosslibrary,
)
output = thermo.thermo(eos,
calculation_type="activity_coefficient",
Tlist=T,
Plist=P,
xilist=xi)