r"""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
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The above copyright notice and this permission notice shall be included in all
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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 a lookup function, a definition function, and correlations
for a chemical's `acentric` factor, normally given the variable :math:`\omega`.
A similar variable called the `stiel polar factor` can be calculated from its
definition as well.
For reporting bugs, adding feature requests, or submitting pull requests,
please use the `GitHub issue tracker <https://github.com/CalebBell/chemicals/>`_.
.. contents:: :local:
Lookup Functions
----------------
.. autofunction:: chemicals.acentric.omega
.. autofunction:: chemicals.acentric.omega_methods
.. autodata:: chemicals.acentric.omega_all_methods
Definitions
-----------
.. autofunction:: chemicals.acentric.omega_definition
.. autofunction:: chemicals.acentric.Stiel_polar_factor
Correlations
------------
.. autofunction:: chemicals.acentric.LK_omega
"""
__all__ = ['omega', 'LK_omega', 'Stiel_polar_factor',
'omega_methods', 'omega_all_methods', 'omega_definition']
from math import log10
from fluids.numerics import log
from chemicals import critical, miscdata
from chemicals import data_reader as dr
from chemicals.data_reader import database_constant_lookup, list_available_methods_from_df_dict, retrieve_any_from_df_dict, retrieve_from_df_dict
from chemicals.utils import mark_numba_incompatible
omega_all_methods = (miscdata.HEOS, 'PSRK', 'PD', 'YAWS', critical.ACENTRIC_DEFINITION)
"""Tuple of method name keys. See the `omega` for the actual references"""
[docs]@mark_numba_incompatible
def omega_methods(CASRN):
"""Return all methods available for obtaining omega for the desired
chemical.
Parameters
----------
CASRN : str
CASRN, [-]
Returns
-------
methods : list[str]
Methods which can be used to obtain omega with the given inputs.
See Also
--------
omega
"""
return list_available_methods_from_df_dict(critical.omega_sources, CASRN, 'omega')
[docs]@mark_numba_incompatible
def omega(CASRN, method=None):
r'''Retrieve a chemical's acentric factor, `omega`.
Automatically select a method to use if no method is provided;
returns None if the data is not available.
.. math::
\omega \equiv -\log_{10}\left[\lim_{T/T_c=0.7}(P^{sat}/P_c)\right]-1.0
Examples
--------
>>> omega(CASRN='64-17-5')
0.646
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
omega : float
Acentric factor of compound
Other Parameters
----------------
method : string, optional
The method name to use. Accepted methods are 'HEOS', 'PSRK', 'PD', or 'YAWS'.
All valid values are also held in the variable `omega_all_methods`.
Notes
-----
A total of four sources are available for this function. They are:
* 'PSRK', a compillation of experimental and estimated data published
in the Appendix of [2]_, the fourth revision of the PSRK model.
* 'PD', an older compillation of
data published in (Passut & Danner, 1973) [3]_.
* 'YAWS', a large compillation of data from a
variety of sources; no data points are sourced in the work of [4]_.
* 'ACENTRIC_DEFINITION', the precalculated results using the
`VaporPressure` object of Thermo and the critical properties of
`chemicals`.
* 'HEOS', a series of values from the NIST REFPROP Database for
Highly Accurate Properties of Industrially Important Fluids
(and other high-precision fundamental equations of state)
See Also
--------
omega_methods
References
----------
.. [1] Pitzer, K. S., D. Z. Lippmann, R. F. Curl, C. M. Huggins, and
D. E. Petersen: The Volumetric and Thermodynamic Properties of Fluids.
II. Compressibility Factor, Vapor Pressure and Entropy of Vaporization.
J. Am. Chem. Soc., 77: 3433 (1955).
.. [2] Horstmann, Sven, Anna Jabłoniec, Jörg Krafczyk, Kai Fischer, and
Jürgen Gmehling. "PSRK Group Contribution Equation of State:
Comprehensive Revision and Extension IV, Including Critical Constants
and A-Function Parameters for 1000 Components." Fluid Phase Equilibria
227, no. 2 (January 25, 2005): 157-64. doi:10.1016/j.fluid.2004.11.002.
.. [3] Passut, Charles A., and Ronald P. Danner. "Acentric Factor. A
Valuable Correlating Parameter for the Properties of Hydrocarbons."
Industrial & Engineering Chemistry Process Design and Development 12,
no. 3 (July 1, 1973): 365-68. doi:10.1021/i260047a026.
.. [4] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
.. [5] Huber, Marcia L., Eric W. Lemmon, Ian H. Bell, and Mark O. McLinden.
"The NIST REFPROP Database for Highly Accurate Properties of Industrially
Important Fluids." Industrial & Engineering Chemistry Research 61, no. 42
(October 26, 2022): 15449-72. https://doi.org/10.1021/acs.iecr.2c01427.
'''
if dr.USE_CONSTANTS_DATABASE and method is None:
val, found = database_constant_lookup(CASRN, 'omega')
if found: return val
if method:
return retrieve_from_df_dict(critical.omega_sources, CASRN, 'omega', method)
else:
return retrieve_any_from_df_dict(critical.omega_sources, CASRN, 'omega')
[docs]def omega_definition(Psat, Pc):
r'''Returns the acentric factor of a fluid according to its fundamental
definition using the vapor pressure at a reduced temperature of 0.7Tc.
.. math::
\omega \equiv -\log_{10}\left[\lim_{T/T_c=0.7}(P^{sat}/P_c)\right]-1.0
Parameters
----------
Psat : float
Vapor pressure of the fluid at a reduced temperature of 0.7 [Pa]
Pc : float
Critical pressure of the fluid [Pa]
Returns
-------
omega : float
Acentric factor of the fluid [-]
Notes
-----
Examples
--------
Water
>>> omega_definition(999542, 22048320.0)
0.3435744558761711
References
----------
.. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
'''
return -log10(Psat/Pc) - 1.0
[docs]def LK_omega(Tb, Tc, Pc):
r'''Estimates the acentric factor of a fluid using a correlation in [1]_.
.. math::
\omega = \frac{\ln P_{br}^{sat} - 5.92714 + 6.09648/T_{br} + 1.28862
\ln T_{br} -0.169347T_{br}^6}
{15.2518 - 15.6875/T_{br} - 13.4721 \ln T_{br} + 0.43577 T_{br}^6}
Parameters
----------
Tb : float
Boiling temperature of the fluid [K]
Tc : float
Critical temperature of the fluid [K]
Pc : float
Critical pressure of the fluid [Pa]
Returns
-------
omega : float
Acentric factor of the fluid [-]
Notes
-----
The units of the above equation are atmosphere and Kelvin; values are
converted internally.
Examples
--------
Isopropylbenzene, from Reid (1987).
>>> LK_omega(425.6, 631.1, 32.1E5)
0.32544249926397856
References
----------
.. [1] Lee, Byung Ik, and Michael G. Kesler. "A Generalized Thermodynamic
Correlation Based on Three-Parameter Corresponding States." AIChE Journal
21, no. 3 (1975): 510-527. doi:10.1002/aic.690210313.
'''
T_br = Tb/Tc
log_T_br = log(T_br)
T_br_6 = T_br*T_br
T_br_6 *= T_br_6*T_br_6
omega = (log(101325.0/Pc) - 5.92714 + 6.09648/T_br + 1.28862*log_T_br -
0.169347*T_br_6)/(15.2518 - 15.6875/T_br - 13.4721*log_T_br +
0.43577*T_br_6)
return omega
[docs]def Stiel_polar_factor(Psat, Pc, omega):
r'''This function handles the calculation of a chemical's Stiel Polar
factor, directly through the definition of Stiel-polar factor.
Requires the vapor pressure `Psat` at a reduced temperature of 0.6,
the critical pressure `Pc`, and the acentric factor `omega`.
.. math::
x = \log_{10} P_r|_{T_r=0.6} + 1.70 \omega + 1.552
Parameters
----------
Psat : float
Vapor pressure of fluid at a reduced temperature of 0.6 [Pa]
Pc : float
Critical pressure of fluid [Pa]
omega : float
Acentric factor of the fluid [-]
Returns
-------
factor : float
Stiel polar factor of compound, [-]
Notes
-----
A few points have also been published in [2]_, which may be used for
comparison. Currently this is only used for a surface tension correlation.
Examples
--------
Calculating the factor for water:
>>> Stiel_polar_factor(Psat=169745, Pc=22048321.0, omega=0.344)
0.02322146744772713
References
----------
.. [1] Halm, Roland L., and Leonard I. Stiel. "A Fourth Parameter for the
Vapor Pressure and Entropy of Vaporization of Polar Fluids." AIChE
Journal 13, no. 2 (1967): 351-355. doi:10.1002/aic.690130228.
.. [2] D, Kukoljac Miloš, and Grozdanić Dušan K. "New Values of the
Polarity Factor." Journal of the Serbian Chemical Society 65, no. 12
(January 1, 2000). http://www.shd.org.rs/JSCS/Vol65/No12-Pdf/JSCS12-07.pdf
'''
Pr = Psat/Pc
factor = log10(Pr) + 1.70*omega + 1.552
return factor