'''Chemical Engineering Design Library (ChEDL). Utilities for process modeling.
Copyright (C) 2016, 2017, 2018, 2019, 2020 Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.
This module contains implementations of :obj:`thermo.utils.TDependentProperty`
representing vapor pressure and sublimation pressure. A variety of estimation
and data methods are available as included in the `chemicals` library.
For reporting bugs, adding feature requests, or submitting pull requests,
please use the `GitHub issue tracker <https://github.com/CalebBell/thermo/>`_.
.. contents:: :local:
Vapor Pressure
==============
.. autoclass:: VaporPressure
:members: calculate, test_method_validity,
interpolation_T, interpolation_property,
interpolation_property_inv, name, property_max, property_min,
units, ranked_methods
:undoc-members:
:show-inheritance:
:exclude-members:
.. autodata:: vapor_pressure_methods
Sublimation Pressure
====================
.. autoclass:: SublimationPressure
:members: calculate, test_method_validity,
interpolation_T, interpolation_property,
interpolation_property_inv, name, property_max, property_min,
units, ranked_methods
:undoc-members:
:show-inheritance:
:exclude-members:
.. autodata:: sublimation_pressure_methods
'''
__all__ = ['vapor_pressure_methods', 'VaporPressure', 'SublimationPressure',
'sublimation_pressure_methods']
from math import e, inf
from chemicals import miscdata, vapor_pressure
from chemicals.dippr import EQ101
from chemicals.iapws import iapws95_dPsat_dT, iapws95_Psat, iapws95_Tc, iapws11_Psub, iapws95_Tt
from chemicals.identifiers import CAS_to_int
from chemicals.miscdata import lookup_VDI_tabular_data
from chemicals.vapor_pressure import (
Ambrose_Walton,
Antoine,
Edalat,
Lee_Kesler,
Psub_Clapeyron,
Sanjari,
TRC_Antoine_extended,
Wagner,
Wagner_original,
boiling_critical_relation,
d2Antoine_dT2,
d2TRC_Antoine_extended_dT2,
d2Wagner_dT2,
d2Wagner_original_dT2,
dAntoine_dT,
dTRC_Antoine_extended_dT,
dWagner_dT,
dWagner_original_dT,
)
from fluids.numerics import NoSolutionError, exp, isnan, log
from thermo.coolprop import PropsSI, coolprop_dict, coolprop_fluids, has_CoolProp
from thermo.utils import COOLPROP, DIPPR_PERRY_8E, EOS, HEOS_FIT, IAPWS, VDI_PPDS, VDI_TABULAR, TDependentProperty
"""
Move this to its own file?
"""
# These methods will be higher priority than the other types of methods
Psat_extra_correlations = {}
def Psat_mercury_Huber_Laesecke_Friend_2006(T):
'''Equation 4 in
Huber, Marcia L., Arno Laesecke, and Daniel G. Friend. "Correlation for the Vapor
Pressure of Mercury."" Industrial & Engineering Chemistry Research 45, no. 21
(October 1, 2006): 7351-61. https://doi.org/10.1021/ie060560s.
'''
Tc = 1764
Pc = 167e6
ais = [-4.57618368, -1.40726277, 2.36263541, -31.0889985, 58.0183959, -27.6304546]
powers = [1.0, 1.89, 2.0, 8.0, 8.5, 9.0]
tau = 1.0 - T/Tc
return Pc*exp(Tc/T*sum(ais[i]*tau**powers[i] for i in range(len(ais))))
Psat_extra_correlations['7439-97-6'] = [
{'name': 'HUBER_LAESECKE_FRIEND_2006',
'Tmax': 1764.0, 'Tmin': 273.15,
'f': Psat_mercury_Huber_Laesecke_Friend_2006}
]
def Psat_beryllium_Arblaster_2016(T):
'''Table 5 vapor pressure for liquid phase
Arblaster, J. W. “Thermodynamic Properties of Beryllium.” Journal of
Phase Equilibria and Diffusion 37, no. 5 (October 1, 2016): 581-91.
https://doi.org/10.1007/s11669-016-0488-5.
'''
A, B, C, D, E = 18.14516, -0.512217, -37525.7, -1.54090910E-4, 2.18352910584E-9
return 1e5*exp(A + B*log(T) + C/T + D*T + E*T*T)
Psat_extra_correlations['7440-41-7'] = [
{'name': 'ARBLASTER_2016',
'Tmax': 2800, 'Tmin': 1560,
'f': Psat_beryllium_Arblaster_2016}
]
"""
End specific correlations
"""
WAGNER_MCGARRY = 'WAGNER_MCGARRY'
WAGNER_POLING = 'WAGNER_POLING'
ANTOINE_POLING = 'ANTOINE_POLING'
ANTOINE_WEBBOOK = 'ANTOINE_WEBBOOK'
ANTOINE_EXTENDED_POLING = 'ANTOINE_EXTENDED_POLING'
ALCOCK_ELEMENTS = 'ALCOCK_ELEMENTS'
LANDOLT = 'LANDOLT'
BOILING_CRITICAL = 'BOILING_CRITICAL'
LEE_KESLER_PSAT = 'LEE_KESLER_PSAT'
AMBROSE_WALTON = 'AMBROSE_WALTON'
SANJARI = 'SANJARI'
EDALAT = 'EDALAT'
vapor_pressure_methods = [IAPWS, HEOS_FIT,
WAGNER_MCGARRY, WAGNER_POLING, ANTOINE_EXTENDED_POLING,
DIPPR_PERRY_8E, VDI_PPDS, COOLPROP, ANTOINE_POLING, VDI_TABULAR,
ANTOINE_WEBBOOK, ALCOCK_ELEMENTS, LANDOLT,
AMBROSE_WALTON,
LEE_KESLER_PSAT, EDALAT, EOS, BOILING_CRITICAL, SANJARI]
"""Holds all methods available for the VaporPressure class, for use in
iterating over them."""
[docs]class VaporPressure(TDependentProperty):
'''Class for dealing with vapor pressure as a function of temperature.
Consists of six coefficient-based methods and five data sources, one
source of tabular information, four corresponding-states estimators,
any provided equation of state, the external library CoolProp,
and one substance-specific formulation.
Parameters
----------
Tb : float, optional
Boiling point, [K]
Tc : float, optional
Critical temperature, [K]
Pc : float, optional
Critical pressure, [Pa]
omega : float, optional
Acentric factor, [-]
CASRN : str, optional
The CAS number of the chemical
eos : object, optional
Equation of State object after :obj:`thermo.eos.GCEOS`
load_data : bool, optional
If False, do not load property coefficients from data sources in files;
this can be used to reduce the memory consumption of an object as well,
[-]
extrapolation : str or None
None to not extrapolate; see
:obj:`TDependentProperty <thermo.utils.TDependentProperty>`
for a full list of all options, [-]
method : str or None, optional
If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the
provided inputs, [-]
Notes
-----
To iterate over all methods, use the list stored in
:obj:`vapor_pressure_methods`.
**WAGNER_MCGARRY**:
The Wagner 3,6 original model equation documented in
:obj:`chemicals.vapor_pressure.Wagner_original`, with data for 245 chemicals, from [1]_,
**WAGNER_POLING**:
The Wagner 2.5, 5 model equation documented in :obj:`chemicals.vapor_pressure.Wagner` in [2]_,
with data for 104 chemicals.
**ANTOINE_EXTENDED_POLING**:
The TRC extended Antoine model equation documented in
:obj:`chemicals.vapor_pressure.TRC_Antoine_extended` with data for 97 chemicals in [2]_.
**ANTOINE_POLING**:
Standard Antoine equation, as documented in the function
:obj:`chemicals.vapor_pressure.Antoine` and with data for 325 fluids from [2]_.
Coefficients were altered to be in units of Pa and Kelvin.
**ANTOINE_WEBBOOK**:
Standard Antoine equation, as documented in the function
:obj:`chemicals.vapor_pressure.Antoine` and with data for ~1400 fluids
from [6]_. Coefficients were altered to be in units of Pa and Kelvin.
**DIPPR_PERRY_8E**:
A collection of 341 coefficient sets from the DIPPR database published
openly in [5]_. Provides temperature limits for all its fluids.
:obj:`chemicals.dippr.EQ101` is used for its fluids.
**VDI_PPDS**:
Coefficients for a equation form developed by the PPDS, published
openly in [4]_.
**COOLPROP**:
CoolProp external library; with select fluids from its library.
Range is limited to that of the equations of state it uses, as
described in [3]_. Very slow.
**BOILING_CRITICAL**:
Fundamental relationship in thermodynamics making several
approximations; see :obj:`chemicals.vapor_pressure.boiling_critical_relation` for details.
Least accurate method in most circumstances.
**LEE_KESLER_PSAT**:
CSP method documented in :obj:`chemicals.vapor_pressure.Lee_Kesler`. Widely used.
**AMBROSE_WALTON**:
CSP method documented in :obj:`chemicals.vapor_pressure.Ambrose_Walton`.
**SANJARI**:
CSP method documented in :obj:`chemicals.vapor_pressure.Sanjari`.
**EDALAT**:
CSP method documented in :obj:`chemicals.vapor_pressure.Edalat`.
**VDI_TABULAR**:
Tabular data in [4]_ along the saturation curve; interpolation is as
set by the user or the default.
**EOS**:
Equation of state provided by user; must implement
:obj:`thermo.eos.GCEOS.Psat`
**IAPWS**:
IAPWS-95 formulation documented in :obj:`chemicals.iapws.iapws95_Psat`.
**ALCOCK_ELEMENTS**:
A collection of vapor pressure data for metallic elements, in
:obj:`chemicals.dippr.EQ101` form [7]_
**HEOS_FIT**:
A series of higher-order polynomial fits to the calculated results from
fundamental helmholtz equations of state as calculated with REFPROP
**LANDOLT**:
Antoine coefficients in [8]_, [9]_, and [10]_ for organic species
See Also
--------
chemicals.vapor_pressure.Wagner_original
chemicals.vapor_pressure.Wagner
chemicals.vapor_pressure.TRC_Antoine_extended
chemicals.vapor_pressure.Antoine
chemicals.vapor_pressure.boiling_critical_relation
chemicals.vapor_pressure.Lee_Kesler
chemicals.vapor_pressure.Ambrose_Walton
chemicals.vapor_pressure.Sanjari
chemicals.vapor_pressure.Edalat
chemicals.iapws.iapws95_Psat
References
----------
.. [1] McGarry, Jack. "Correlation and Prediction of the Vapor Pressures of
Pure Liquids over Large Pressure Ranges." Industrial & Engineering
Chemistry Process Design and Development 22, no. 2 (April 1, 1983):
313-22. doi:10.1021/i200021a023.
.. [2] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
.. [3] Bell, Ian H., Jorrit Wronski, Sylvain Quoilin, and Vincent Lemort.
"Pure and Pseudo-Pure Fluid Thermophysical Property Evaluation and the
Open-Source Thermophysical Property Library CoolProp." Industrial &
Engineering Chemistry Research 53, no. 6 (February 12, 2014):
2498-2508. doi:10.1021/ie4033999. http://www.coolprop.org/
.. [4] Gesellschaft, V. D. I., ed. VDI Heat Atlas. 2nd edition.
Berlin; New York:: Springer, 2010.
.. [5] Green, Don, and Robert Perry. Perry's Chemical Engineers' Handbook,
Eighth Edition. McGraw-Hill Professional, 2007.
.. [6] Shen, V.K., Siderius, D.W., Krekelberg, W.P., and Hatch, H.W., Eds.,
NIST WebBook, NIST, http://doi.org/10.18434/T4M88Q
.. [7] Alcock, C. B., V. P. Itkin, and M. K. Horrigan. "Vapour Pressure
Equations for the Metallic Elements: 298-2500K." Canadian Metallurgical
Quarterly 23, no. 3 (July 1, 1984): 309-13.
https://doi.org/10.1179/cmq.1984.23.3.309.
.. [8] Hall, K. R. Vapor Pressure and Antoine Constants for Hydrocarbons,
and S, Se, Te, and Halogen Containing Organic Compounds. Springer, 1999.
.. [9] Dykyj, J., and K. R. Hall. "Vapor Pressure and Antoine Constants for
Oxygen Containing Organic Compounds". 2000.
.. [10] Hall, K. R. Vapor Pressure and Antoine Constants for Nitrogen
Containing Organic Compounds. Springer, 2001.
'''
name = 'Vapor pressure'
units = 'Pa'
extra_correlations = Psat_extra_correlations
[docs] @staticmethod
def interpolation_T(T):
'''Function to make the data-based interpolation as linear as possible.
This transforms the input `T` into the `1/T` domain.
'''
return 1./T
[docs] @staticmethod
def interpolation_property(P):
'''log(P) interpolation transformation by default.
'''
return log(P)
[docs] @staticmethod
def interpolation_property_inv(P):
'''exp(P) interpolation transformation by default; reverses
:obj:`interpolation_property_inv`.
'''
return exp(P)
tabular_extrapolation_permitted = False
"""Disallow tabular extrapolation by default."""
property_min = 0
"""Mimimum valid value of vapor pressure."""
property_max = 1E10
"""Maximum valid value of vapor pressure. Set slightly above the critical
point estimated for Iridium; Mercury's 160 MPa critical point is the
highest known."""
ranked_methods = [IAPWS, HEOS_FIT, WAGNER_MCGARRY, WAGNER_POLING, ANTOINE_EXTENDED_POLING,
DIPPR_PERRY_8E, VDI_PPDS, COOLPROP, ANTOINE_POLING, VDI_TABULAR,
ANTOINE_WEBBOOK, ALCOCK_ELEMENTS, LANDOLT, AMBROSE_WALTON,
LEE_KESLER_PSAT, EDALAT, BOILING_CRITICAL, EOS, SANJARI]
"""Default rankings of the available methods."""
custom_args = ('Tb', 'Tc', 'Pc', 'omega', 'eos')
def __init__(self, Tb=None, Tc=None, Pc=None, omega=None, CASRN='',
eos=None, extrapolation='AntoineAB|DIPPR101_ABC', **kwargs):
self.CASRN = CASRN
self.Tb = Tb
self.Tc = Tc
self.Pc = Pc
self.omega = omega
self.eos = eos
super().__init__(extrapolation, **kwargs)
@staticmethod
def _method_indexes():
'''Returns a dictionary of method: index for all methods
that use data files to retrieve constants. The use of this function
ensures the data files are not loaded until they are needed.
'''
return {WAGNER_MCGARRY: vapor_pressure.Psat_data_WagnerMcGarry.index,
WAGNER_POLING: vapor_pressure.Psat_data_WagnerPoling.index,
ANTOINE_EXTENDED_POLING: vapor_pressure.Psat_data_AntoineExtended.index,
ANTOINE_POLING: vapor_pressure.Psat_data_AntoinePoling.index,
DIPPR_PERRY_8E: vapor_pressure.Psat_data_Perrys2_8.index,
ALCOCK_ELEMENTS: vapor_pressure.Psat_data_Alcock_elements.index,
COOLPROP: coolprop_dict,
VDI_TABULAR: list(miscdata.VDI_saturation_dict.keys()),
VDI_PPDS: vapor_pressure.Psat_data_VDI_PPDS_3.index,
}
def load_all_methods(self, load_data=True):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`,
and :obj:`all_methods` as a set of methods for which the data exists for.
Called on initialization only. See the source code for the variables at
which the coefficients are stored. The coefficients can safely be
altered once the class is initialized. This method can be called again
to reset the parameters.
'''
self.T_limits = T_limits = {}
self.all_methods = set()
methods = []
CASRN = self.CASRN
if load_data and CASRN:
CASRN_int = None if not CASRN else CAS_to_int(CASRN)
df_wb = miscdata.webbook_data
if CASRN == '7732-18-5':
methods.append(IAPWS)
T_limits[IAPWS] = (235.0, iapws95_Tc)
if CASRN_int in df_wb.index and not isnan(float(df_wb.at[CASRN_int, 'AntoineA'])):
methods.append(ANTOINE_WEBBOOK)
self.ANTOINE_WEBBOOK_coefs = [float(df_wb.at[CASRN_int, 'AntoineA']),
float(df_wb.at[CASRN_int, 'AntoineB']),
float(df_wb.at[CASRN_int, 'AntoineC'])]
T_limits[ANTOINE_WEBBOOK] = (float(df_wb.at[CASRN_int, 'AntoineTmin']),float(df_wb.at[CASRN_int, 'AntoineTmax']))
if CASRN in vapor_pressure.Psat_data_WagnerMcGarry.index:
methods.append(WAGNER_MCGARRY)
A, B, C, D, self.WAGNER_MCGARRY_Pc, self.WAGNER_MCGARRY_Tc, self.WAGNER_MCGARRY_Tmin = vapor_pressure.Psat_values_WagnerMcGarry[vapor_pressure.Psat_data_WagnerMcGarry.index.get_loc(CASRN)].tolist()
self.WAGNER_MCGARRY_coefs = [A, B, C, D]
T_limits[WAGNER_MCGARRY] = (self.WAGNER_MCGARRY_Tmin, self.WAGNER_MCGARRY_Tc)
if CASRN in vapor_pressure.Psat_data_WagnerPoling.index:
methods.append(WAGNER_POLING)
A, B, C, D, self.WAGNER_POLING_Tc, self.WAGNER_POLING_Pc, Tmin, self.WAGNER_POLING_Tmax = vapor_pressure.Psat_values_WagnerPoling[vapor_pressure.Psat_data_WagnerPoling.index.get_loc(CASRN)].tolist()
# Some Tmin values are missing; Arbitrary choice of 0.1 lower limit
Tmin = Tmin if not isnan(Tmin) else self.WAGNER_POLING_Tmax*0.1
self.WAGNER_POLING_Tmin = Tmin
self.WAGNER_POLING_coefs = [A, B, C, D]
T_limits[WAGNER_POLING] = (self.WAGNER_POLING_Tmin, self.WAGNER_POLING_Tmax)
if CASRN in vapor_pressure.Psat_data_AntoineExtended.index:
methods.append(ANTOINE_EXTENDED_POLING)
A, B, C, Tc, to, n, E, F, self.ANTOINE_EXTENDED_POLING_Tmin, self.ANTOINE_EXTENDED_POLING_Tmax = vapor_pressure.Psat_values_AntoineExtended[vapor_pressure.Psat_data_AntoineExtended.index.get_loc(CASRN)].tolist()
self.ANTOINE_EXTENDED_POLING_coefs = [Tc, to, A, B, C, n, E, F]
T_limits[ANTOINE_EXTENDED_POLING] = (self.ANTOINE_EXTENDED_POLING_Tmin, self.ANTOINE_EXTENDED_POLING_Tmax)
if CASRN in vapor_pressure.Psat_data_AntoinePoling.index:
methods.append(ANTOINE_POLING)
A, B, C, self.ANTOINE_POLING_Tmin, self.ANTOINE_POLING_Tmax = vapor_pressure.Psat_values_AntoinePoling[vapor_pressure.Psat_data_AntoinePoling.index.get_loc(CASRN)].tolist()
self.ANTOINE_POLING_coefs = [A, B, C]
T_limits[ANTOINE_POLING] = (self.ANTOINE_POLING_Tmin, self.ANTOINE_POLING_Tmax)
if CASRN in vapor_pressure.Psat_data_Perrys2_8.index:
methods.append(DIPPR_PERRY_8E)
C1, C2, C3, C4, C5, self.Perrys2_8_Tmin, self.Perrys2_8_Tmax = vapor_pressure.Psat_values_Perrys2_8[vapor_pressure.Psat_data_Perrys2_8.index.get_loc(CASRN)].tolist()
self.Perrys2_8_coeffs = [C1, C2, C3, C4, C5]
T_limits[DIPPR_PERRY_8E] = (self.Perrys2_8_Tmin, self.Perrys2_8_Tmax)
if has_CoolProp() and CASRN in coolprop_dict:
methods.append(COOLPROP)
self.CP_f = coolprop_fluids[CASRN]
T_limits[COOLPROP] = (self.CP_f.Tmin, self.CP_f.Tc)
if CASRN in miscdata.VDI_saturation_dict:
Ts, props = lookup_VDI_tabular_data(CASRN, 'P')
self.add_tabular_data(Ts, props, VDI_TABULAR, check_properties=False)
del self._method
if CASRN in vapor_pressure.Psat_data_Alcock_elements.index:
methods.append(ALCOCK_ELEMENTS)
A, B, C, D, E, Alcock_Tmin, Alcock_Tmax = vapor_pressure.Psat_values_Alcock_elements[vapor_pressure.Psat_data_Alcock_elements.index.get_loc(CASRN)].tolist()
self.Alcock_coeffs = [A, B, C, D, E,]
T_limits[ALCOCK_ELEMENTS] = (Alcock_Tmin, Alcock_Tmax)
if CASRN in vapor_pressure.Psat_data_VDI_PPDS_3.index:
Tm, Tc, Pc, A, B, C, D = vapor_pressure.Psat_values_VDI_PPDS_3[vapor_pressure.Psat_data_VDI_PPDS_3.index.get_loc(CASRN)].tolist()
self.VDI_PPDS_coeffs = [A, B, C, D]
self.VDI_PPDS_Tc = Tc
self.VDI_PPDS_Tm = Tm
self.VDI_PPDS_Pc = Pc
methods.append(VDI_PPDS)
T_limits[VDI_PPDS] = (self.VDI_PPDS_Tm, self.VDI_PPDS_Tc)
if CASRN in vapor_pressure.Psat_data_Landolt_Antoine.index:
methods.append(LANDOLT)
A, B, C, Tmin, Tmax = vapor_pressure.Psat_values_Landolt_Antoine[vapor_pressure.Psat_data_Landolt_Antoine.index.get_loc(CASRN)].tolist()
self.LANDOLT_coefs = [A, B, C]
T_limits[LANDOLT] = (Tmin, Tmax)
if all((self.Tb, self.Tc, self.Pc)):
methods.append(BOILING_CRITICAL)
T_limits[BOILING_CRITICAL] = (0.01, self.Tc)
if all((self.Tc, self.Pc, self.omega)):
methods.append(LEE_KESLER_PSAT)
methods.append(AMBROSE_WALTON)
methods.append(SANJARI)
methods.append(EDALAT)
if self.eos:
methods.append(EOS)
T_limits[EOS] = (0.1*self.Tc, self.Tc)
T_limits[LEE_KESLER_PSAT] = T_limits[AMBROSE_WALTON] = T_limits[SANJARI] = T_limits[EDALAT] = (0.01, self.Tc)
self.all_methods.update(methods)
[docs] def calculate(self, T, method):
r'''Method to calculate vapor pressure of a fluid at temperature `T`
with a given method.
This method has no exception handling; see :obj:`thermo.utils.TDependentProperty.T_dependent_property`
for that.
Parameters
----------
T : float
Temperature at calculate vapor pressure, [K]
method : str
Name of the method to use
Returns
-------
Psat : float
Vapor pressure at T, [Pa]
'''
if method == WAGNER_MCGARRY:
Psat = Wagner_original(T, self.WAGNER_MCGARRY_Tc, self.WAGNER_MCGARRY_Pc, *self.WAGNER_MCGARRY_coefs)
elif method == WAGNER_POLING:
Psat = Wagner(T, self.WAGNER_POLING_Tc, self.WAGNER_POLING_Pc, *self.WAGNER_POLING_coefs)
elif method == ANTOINE_EXTENDED_POLING:
Psat = TRC_Antoine_extended(T, *self.ANTOINE_EXTENDED_POLING_coefs)
elif method == ANTOINE_POLING:
A, B, C = self.ANTOINE_POLING_coefs
Psat = Antoine(T, A, B, C, base=10.0)
elif method == ANTOINE_WEBBOOK:
A, B, C = self.ANTOINE_WEBBOOK_coefs
Psat = Antoine(T, A, B, C, base=e)
elif method == LANDOLT:
return Antoine(T, *self.LANDOLT_coefs, base=e)
elif method == DIPPR_PERRY_8E:
Psat = EQ101(T, *self.Perrys2_8_coeffs)
elif method == ALCOCK_ELEMENTS:
Psat = EQ101(T, *self.Alcock_coeffs)
elif method == VDI_PPDS:
Psat = Wagner(T, self.VDI_PPDS_Tc, self.VDI_PPDS_Pc, *self.VDI_PPDS_coeffs)
elif method == COOLPROP:
Psat = PropsSI('P','T', T,'Q',0, self.CASRN)
elif method == BOILING_CRITICAL:
Psat = boiling_critical_relation(T, self.Tb, self.Tc, self.Pc)
elif method == LEE_KESLER_PSAT:
Psat = Lee_Kesler(T, self.Tc, self.Pc, self.omega)
elif method == AMBROSE_WALTON:
Psat = Ambrose_Walton(T, self.Tc, self.Pc, self.omega)
elif method == SANJARI:
Psat = Sanjari(T, self.Tc, self.Pc, self.omega)
elif method == EDALAT:
Psat = Edalat(T, self.Tc, self.Pc, self.omega)
elif method == IAPWS:
Psat = iapws95_Psat(T)
elif method == EOS:
try:
Psat = self.eos[0].Psat(T)
except NoSolutionError as err:
if 'is too low for equations' in err.args[0]:
return 0.0
raise e
else:
return self._base_calculate(T, method)
return Psat
[docs] def test_method_validity(self, T, method):
r'''Method to check the validity of a method. Follows the given
ranges for all coefficient-based methods. For CSP methods, the models
are considered valid from 0 K to the critical point. For tabular data,
extrapolation outside of the range is used if
:obj:`tabular_extrapolation_permitted` is set; if it is, the extrapolation
is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate
prediction simply because this method considers the method valid.
Parameters
----------
T : float
Temperature at which to test the method, [K]
method : str
Name of the method to test
Returns
-------
validity : bool
Whether or not a method is valid
'''
T_limits = self.T_limits
if method in T_limits:
Tmin, Tmax = T_limits[method]
return Tmin <= T <= Tmax
else:
return super().test_method_validity(T, method)
def calculate_derivative(self, T, method, order=1):
r'''Method to calculate a derivative of a vapor pressure with respect to
temperature, of a given order using a specified method. If the method
is POLY_FIT, an anlytical derivative is used; otherwise SciPy's
derivative function, with a delta of 1E-6 K and a number of points
equal to 2*order + 1.
If the calculation does not succeed, returns the actual error
encountered.
Parameters
----------
T : float
Temperature at which to calculate the derivative, [K]
method : str
Method for which to find the derivative
order : int
Order of the derivative, >= 1
Returns
-------
derivative : float
Calculated derivative property, [`units/K^order`]
'''
Tmin, Tmax = self.T_limits[method]
if method == WAGNER_MCGARRY:
if Tmin <= T <= Tmax:
if order == 1:
return dWagner_original_dT(T, self.WAGNER_MCGARRY_Tc, self.WAGNER_MCGARRY_Pc, *self.WAGNER_MCGARRY_coefs)
if order == 2:
if T < Tmax:
return d2Wagner_original_dT2(T, self.WAGNER_MCGARRY_Tc, self.WAGNER_MCGARRY_Pc, *self.WAGNER_MCGARRY_coefs)
elif T == Tmax:
return inf
elif method == WAGNER_POLING:
if Tmin <= T <= Tmax:
if order == 1:
return dWagner_dT(T, self.WAGNER_POLING_Tc, self.WAGNER_POLING_Pc, *self.WAGNER_POLING_coefs)
if order == 2:
if T < Tmax:
return d2Wagner_dT2(T, self.WAGNER_POLING_Tc, self.WAGNER_POLING_Pc, *self.WAGNER_POLING_coefs)
elif T == Tmax:
return inf
elif method == VDI_PPDS:
if Tmin <= T <= Tmax:
if order == 1:
return dWagner_dT(T, self.VDI_PPDS_Tc, self.VDI_PPDS_Pc, *self.VDI_PPDS_coeffs)
if order == 2:
if T < Tmax:
return d2Wagner_dT2(T, self.VDI_PPDS_Tc, self.VDI_PPDS_Pc, *self.VDI_PPDS_coeffs)
elif T == Tmax:
return inf
elif method == ANTOINE_EXTENDED_POLING:
if Tmin <= T <= Tmax:
if order == 1:
return dTRC_Antoine_extended_dT(T, *self.ANTOINE_EXTENDED_POLING_coefs)
if order == 2:
return d2TRC_Antoine_extended_dT2(T, *self.ANTOINE_EXTENDED_POLING_coefs)
elif method == ANTOINE_POLING:
A, B, C = self.ANTOINE_POLING_coefs
if Tmin <= T <= Tmax:
if order == 1:
return dAntoine_dT(T, A, B, C, base=10.0)
if order == 2:
return d2Antoine_dT2(T, A, B, C, base=10.0)
elif method == DIPPR_PERRY_8E:
if Tmin <= T <= Tmax:
if order == 1:
return EQ101(T, *self.Perrys2_8_coeffs, order=1)
if order == 2:
return EQ101(T, *self.Perrys2_8_coeffs, order=2)
elif method == IAPWS:
if Tmin <= T <= Tmax:
if order == 1:
return iapws95_dPsat_dT(T)[0]
return super().calculate_derivative(T, method, order)
PSUB_CLAPEYRON = 'PSUB_CLAPEYRON'
sublimation_pressure_methods = [PSUB_CLAPEYRON, ALCOCK_ELEMENTS, IAPWS, LANDOLT]
"""Holds all methods available for the SublimationPressure class, for use in
iterating over them."""
[docs]class SublimationPressure(TDependentProperty):
'''Class for dealing with sublimation pressure as a function of temperature.
Consists of one estimation method, IAPWS for ice, metallic element data,
and some data for organic species.
Parameters
----------
CASRN : str, optional
The CAS number of the chemical
Tt : float, optional
Triple temperature, [K]
Pt : float, optional
Triple pressure, [Pa]
Hsub_t : float, optional
Sublimation enthalpy at the triple point, [J/mol]
load_data : bool, optional
If False, do not load property coefficients from data sources in files;
this can be used to reduce the memory consumption of an object as well,
[-]
extrapolation : str or None
None to not extrapolate; see
:obj:`TDependentProperty <thermo.utils.TDependentProperty>`
for a full list of all options, [-]
method : str or None, optional
If specified, use this method by default and do not use the ranked
sorting; an exception is raised if this is not a valid method for the
provided inputs, [-]
Notes
-----
To iterate over all methods, use the list stored in
:obj:`sublimation_pressure_methods`.
**PSUB_CLAPEYRON**:
Clapeyron thermodynamic identity, :obj:`Psub_Clapeyron <chemicals.vapor_pressure.Psub_Clapeyron>`
**IAPWS**:
IAPWS formulation for sublimation pressure of ice,
:obj:`iapws11_Psub <chemicals.iapws.iapws11_Psub>`
**ALCOCK_ELEMENTS**:
A collection of sublimation pressure data for metallic elements, in
:obj:`chemicals.dippr.EQ101` form [2]_
**LANDOLT**:
Antoine coefficients in [3]_, [4]_, and [5]_ for organic species
See Also
--------
chemicals.vapor_pressure.Psub_Clapeyron
chemicals.iapws.iapws11_Psub
References
----------
.. [1] Goodman, B. T., W. V. Wilding, J. L. Oscarson, and R. L. Rowley.
"Use of the DIPPR Database for the Development of QSPR Correlations:
Solid Vapor Pressure and Heat of Sublimation of Organic Compounds."
International Journal of Thermophysics 25, no. 2 (March 1, 2004):
337-50. https://doi.org/10.1023/B:IJOT.0000028471.77933.80.
.. [2] Alcock, C. B., V. P. Itkin, and M. K. Horrigan. "Vapour Pressure
Equations for the Metallic Elements: 298-2500K." Canadian Metallurgical
Quarterly 23, no. 3 (July 1, 1984): 309-13.
https://doi.org/10.1179/cmq.1984.23.3.309.
.. [3] Hall, K. R. Vapor Pressure and Antoine Constants for Hydrocarbons,
and S, Se, Te, and Halogen Containing Organic Compounds. Springer, 1999.
.. [4] Dykyj, J., and K. R. Hall. "Vapor Pressure and Antoine Constants for
Oxygen Containing Organic Compounds". 2000.
.. [5] Hall, K. R. Vapor Pressure and Antoine Constants for Nitrogen
Containing Organic Compounds. Springer, 2001.
'''
name = 'Sublimation pressure'
units = 'Pa'
interpolation_T = staticmethod(VaporPressure.interpolation_T)
interpolation_property = staticmethod(VaporPressure.interpolation_property)
interpolation_property_inv = staticmethod(VaporPressure.interpolation_property_inv)
tabular_extrapolation_permitted = False
"""Disallow tabular extrapolation by default."""
property_min = 1e-300
"""Mimimum valid value of sublimation pressure."""
property_max = 1e6
"""Maximum valid value of sublimation pressure. Set to 1 MPa tentatively."""
ranked_methods = [IAPWS, ALCOCK_ELEMENTS, LANDOLT, PSUB_CLAPEYRON]
"""Default rankings of the available methods."""
custom_args = ('Tt', 'Pt', 'Hsub_t')
def __init__(self, CASRN=None, Tt=None, Pt=None, Hsub_t=None,
extrapolation='linear', **kwargs):
self.CASRN = CASRN
self.Tt = Tt
self.Pt = Pt
self.Hsub_t = Hsub_t
super().__init__(extrapolation, **kwargs)
def load_all_methods(self, load_data=True):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`,
and :obj:`all_methods` as a set of methods for which the data exists for.
Called on initialization only. See the source code for the variables at
which the coefficients are stored. The coefficients can safely be
altered once the class is initialized. This method can be called again
to reset the parameters.
'''
CASRN = self.CASRN
methods = []
self.T_limits = T_limits = {}
if all((self.Tt, self.Pt, self.Hsub_t)):
methods.append(PSUB_CLAPEYRON)
T_limits[PSUB_CLAPEYRON] = (1.0, self.Tt*1.5)
if CASRN is not None and CASRN == '7732-18-5':
methods.append(IAPWS)
T_limits[IAPWS] = (50.0, iapws95_Tt)
if load_data and CASRN is not None and CASRN in vapor_pressure.Psub_data_Alcock_elements.index:
methods.append(ALCOCK_ELEMENTS)
A, B, C, D, Alcock_Tmin, Alcock_Tmax = vapor_pressure.Psub_values_Alcock_elements[vapor_pressure.Psub_data_Alcock_elements.index.get_loc(CASRN)].tolist()
self.Alcock_coeffs = [A, B, C, D, 1.0]
T_limits[ALCOCK_ELEMENTS] = (Alcock_Tmin, Alcock_Tmax)
if load_data and CASRN is not None and CASRN in vapor_pressure.Psub_data_Landolt_Antoine.index:
methods.append(LANDOLT)
A, B, C, Tmin, Tmax = vapor_pressure.Psub_values_Landolt_Antoine[vapor_pressure.Psub_data_Landolt_Antoine.index.get_loc(CASRN)].tolist()
self.LANDOLT_coefs = [A, B, C]
T_limits[LANDOLT] = (Tmin, Tmax)
self.all_methods = set(methods)
@staticmethod
def _method_indexes():
'''Returns a dictionary of method: index for all methods
that use data files to retrieve constants. The use of this function
ensures the data files are not loaded until they are needed.
'''
return {}
[docs] def calculate(self, T, method):
r'''Method to calculate sublimation pressure of a fluid at temperature
`T` with a given method.
This method has no exception handling; see :obj:`T_dependent_property <thermo.utils.TDependentProperty.T_dependent_property>`
for that.
Parameters
----------
T : float
Temperature at calculate sublimation pressure, [K]
method : str
Name of the method to use
Returns
-------
Psub : float
Sublimation pressure at T, [Pa]
'''
if method == PSUB_CLAPEYRON:
Psub = max(Psub_Clapeyron(T, Tt=self.Tt, Pt=self.Pt, Hsub_t=self.Hsub_t), 1e-200)
elif method == IAPWS:
Psub = iapws11_Psub(T)
elif method == ALCOCK_ELEMENTS:
Psub = EQ101(T, *self.Alcock_coeffs)
elif method == LANDOLT:
return Antoine(T, *self.LANDOLT_coefs, base=e)
else:
return self._base_calculate(T, method)
return Psub
[docs] def test_method_validity(self, T, method):
r'''Method to check the validity of a method. Follows the given
ranges for all coefficient-based methods. For CSP methods, the models
are considered valid from 0 K to the critical point. For tabular data,
extrapolation outside of the range is used if
:obj:`tabular_extrapolation_permitted` is set; if it is, the
extrapolation is considered valid for all temperatures.
It is not guaranteed that a method will work or give an accurate
prediction simply because this method considers the method valid.
Parameters
----------
T : float
Temperature at which to test the method, [K]
method : str
Name of the method to test
Returns
-------
validity : bool
Whether or not a method is valid
'''
if method == PSUB_CLAPEYRON:
return True
# No lower limit
else:
return super().test_method_validity(T, method)