Source code for thermo.volume

'''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:`TDependentProperty <thermo.utils.TDependentProperty>`
representing liquid, vapor, and solid volume. A variety of estimation
and data methods are available as included in the `chemicals` library.
Additionally liquid, vapor, and solid mixture volume predictor objects
are implemented subclassing :obj:`MixtureProperty <thermo.utils.MixtureProperty>`.

For reporting bugs, adding feature requests, or submitting pull requests,
please use the `GitHub issue tracker <https://github.com/CalebBell/thermo/>`_.


.. contents:: :local:

Pure Liquid Volume
==================
.. autoclass:: VolumeLiquid
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, Tmin, Tmax, ranked_methods,
              calculate_P, test_method_validity_P, ranked_methods_P
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_liquid_methods
.. autodata:: volume_liquid_methods_P

Pure Gas Volume
===============
.. autoclass:: VolumeGas
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, Tmin, Tmax, ranked_methods,
              calculate_P, test_method_validity_P, ranked_methods_P
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_gas_methods

Pure Solid Volume
=================
.. autoclass:: VolumeSolid
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, ranked_methods
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_solid_methods

Mixture Liquid Volume
=====================
.. autoclass:: VolumeLiquidMixture
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, Tmin, Tmax, ranked_methods
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_liquid_mixture_methods

Mixture Gas Volume
==================
.. autoclass:: VolumeGasMixture
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, Tmin, Tmax, ranked_methods
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_gas_mixture_methods

Mixture Solid Volume
====================
.. autoclass:: VolumeSolidMixture
    :members: calculate, test_method_validity,
              name, property_max, property_min,
              units, Tmin, Tmax, ranked_methods
    :undoc-members:
    :show-inheritance:
    :exclude-members:

.. autodata:: volume_solid_mixture_methods
'''


__all__ = [
'volume_liquid_methods', 'volume_liquid_methods_P', 'VolumeLiquid', 'VolumeSupercriticalLiquid',
 'volume_gas_methods', 'VolumeGas',
'volume_gas_mixture_methods', 'volume_solid_mixture_methods',
           'volume_solid_methods', 'VolumeSolid',
           'VolumeLiquidMixture', 'VolumeGasMixture', 'VolumeSolidMixture',
           'Tait_parameters_COSTALD']

from chemicals import miscdata, volume
from chemicals.dippr import EQ105, EQ116
from chemicals.miscdata import COMMON_CHEMISTRY, lookup_VDI_tabular_data
from chemicals.utils import mixing_simple, none_and_length_check, rho_to_Vm
from chemicals.virial import BVirial_Abbott, BVirial_Pitzer_Curl, BVirial_Tsonopoulos, BVirial_Tsonopoulos_extended
from chemicals.volume import (
    COSTALD,
    SNM0,
    Amgat,
    Bhirud_normal,
    Campbell_Thodos,
    COSTALD_compressed,
    COSTALD_mixture,
    CRC_inorganic,
    Goodman,
    Rackett,
    Rackett_mixture,
    Townsend_Hales,
    Yamada_Gunn,
    Yen_Woods_saturation,
    ideal_gas,
)
from fluids.numerics import exp, horner, horner_and_der2, isnan, linspace, np, polyder, quadratic_from_f_ders

from thermo import electrochem
from thermo.coolprop import CoolProp_T_dependent_property, PhaseSI, PropsSI, coolprop_dict, coolprop_fluids, has_CoolProp
from thermo.electrochem import Laliberte_density
from thermo.utils import (
    COOLPROP,
    DIPPR_PERRY_8E,
    EOS,
    HEOS_FIT,
    LINEAR,
    NEGLECT_P,
    VDI_PPDS,
    VDI_TABULAR,
    MixtureProperty,
    TDependentProperty,
    TPDependentProperty,
)
from thermo.vapor_pressure import VaporPressure


def Tait_parameters_COSTALD(Tc, Pc, omega, Tr_min=.27, Tr_max=.95):
    # Limits of any of their data for Tr
    a = -9.070217
    b = 62.45326
    d = -135.1102
    f = 4.79594
    g = 0.250047
    h = 1.14188
    j = 0.0861488
    k = 0.0344483
    e = exp(f + omega*(g + h*omega))
    C = j + k*omega

    Tc_inv = 1.0/Tc
    def B_fun(T):
        tau = 1.0 - T*Tc_inv
        tau13 = tau**(1.0/3.0)
        return Pc*(-1.0 + a*tau13 + b*tau13*tau13 + d*tau + e*tau*tau13)
    from fluids.optional.pychebfun import cheb_to_poly, chebfun

    fun = chebfun(B_fun, domain=[Tr_min*Tc, Tr_max*Tc], N=3)
    B_params = cheb_to_poly(fun)
    return B_params, [C]

MMSNM0 = 'MMSNM0'
MMSNM0FIT = 'MMSNM0FIT'
HTCOSTALD = 'HTCOSTALD'
HTCOSTALDFIT = 'HTCOSTALDFIT'
COSTALD_COMPRESSED = 'COSTALD_COMPRESSED'
RACKETT = 'RACKETT'
RACKETTFIT = 'RACKETTFIT'
YEN_WOODS_SAT = 'YEN_WOODS_SAT'
YAMADA_GUNN = 'YAMADA_GUNN'
BHIRUD_NORMAL = 'BHIRUD_NORMAL'
TOWNSEND_HALES = 'TOWNSEND_HALES'
CAMPBELL_THODOS = 'CAMPBELL_THODOS'


CRC_INORG_L = 'CRC_INORG_L'
CRC_INORG_L_CONST = 'CRC_INORG_L_CONST'

volume_liquid_methods = [HEOS_FIT, DIPPR_PERRY_8E, VDI_PPDS, COOLPROP, MMSNM0FIT, VDI_TABULAR,
                         HTCOSTALDFIT, RACKETTFIT, CRC_INORG_L,
                         CRC_INORG_L_CONST, COMMON_CHEMISTRY, MMSNM0, HTCOSTALD,
                         YEN_WOODS_SAT, RACKETT, YAMADA_GUNN,
                         BHIRUD_NORMAL, TOWNSEND_HALES, CAMPBELL_THODOS, EOS]
"""Holds all low-pressure methods available for the :obj:`VolumeLiquid` class, for use
in iterating over them."""

volume_liquid_methods_P = [COOLPROP, COSTALD_COMPRESSED, EOS, NEGLECT_P]
"""Holds all high-pressure methods available for the :obj:`VolumeLiquid` class, for
use in iterating over them."""


[docs]class VolumeLiquid(TPDependentProperty): r'''Class for dealing with liquid molar volume as a function of temperature and pressure. For low-pressure (at 1 atm while under the vapor pressure; along the saturation line otherwise) liquids, there are six coefficient-based methods from five data sources, one source of tabular information, one source of constant values, eight corresponding-states estimators, the external library CoolProp and the equation of state. For high-pressure liquids (also, <1 atm liquids), there is one corresponding-states estimator, and the external library CoolProp. Parameters ---------- CASRN : str, optional The CAS number of the chemical MW : float, optional Molecular weight, [g/mol] Tb : float, optional Boiling point, [K] Tc : float, optional Critical temperature, [K] Pc : float, optional Critical pressure, [Pa] Vc : float, optional Critical volume, [m^3/mol] Zc : float, optional Critical compressibility omega : float, optional Acentric factor, [-] dipole : float, optional Dipole, [debye] Psat : float or callable, optional Vapor pressure at a given temperature, or callable for the same [Pa] 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 [-] 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 ----- A string holding each method's name is assigned to the following variables in this module, intended as the most convenient way to refer to a method. To iterate over all methods, use the lists stored in :obj:`volume_liquid_methods` and :obj:`volume_liquid_methods_P` for low and high pressure methods respectively. Low pressure methods: **DIPPR_PERRY_8E**: A simple polynomial as expressed in [1]_, with data available for 344 fluids. Temperature limits are available for all fluids. Believed very accurate. **VDI_PPDS**: Coefficients for a equation form developed by the PPDS (:obj:`EQ116 <chemicals.dippr.EQ116>` in terms of mass density), published openly in [3]_. Valid up to the critical temperature, and extrapolates to very low temperatures well. **MMSNM0FIT**: Uses a fit coefficient for better accuracy in the :obj:`SNM0 <chemicals.volume.SNM0>` method, Coefficients available for 73 fluids from [2]_. Valid to the critical point. **HTCOSTALDFIT**: A method with two fit coefficients to the :obj:`COSTALD <chemicals.volume.COSTALD>` method. Coefficients available for 192 fluids, from [3]_. Valid to the critical point. **RACKETTFIT**: The :obj:`Rackett <chemicals.volume.Rackett>` method, with a fit coefficient Z_RA. Data is available for 186 fluids, from [3]_. Valid to the critical point. **CRC_INORG_L**: Single-temperature coefficient linear model in terms of mass density for the density of inorganic liquids; converted to molar units internally. Data is available for 177 fluids normally valid over a narrow range above the melting point, from [4]_; described in :obj:`CRC_inorganic <chemicals.volume.CRC_inorganic>`. **MMSNM0**: CSP method, described in :obj:`SNM0 <chemicals.volume.SNM0>`. **HTCOSTALD**: CSP method, described in :obj:`COSTALD <chemicals.volume.COSTALD>`. **YEN_WOODS_SAT**: CSP method, described in :obj:`Yen_Woods_saturation <chemicals.volume.Yen_Woods_saturation>`. **RACKETT**: CSP method, described in :obj:`Rackett <chemicals.volume.Rackett>`. **YAMADA_GUNN**: CSP method, described in :obj:`Yamada_Gunn <chemicals.volume.Yamada_Gunn>`. **BHIRUD_NORMAL**: CSP method, described in :obj:`Bhirud_normal <chemicals.volume.Bhirud_normal>`. **TOWNSEND_HALES**: CSP method, described in :obj:`Townsend_Hales <chemicals.volume.Townsend_Hales>`. **CAMPBELL_THODOS**: CSP method, described in :obj:`Campbell_Thodos <chemicals.volume.Campbell_Thodos>`. **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 [5]_. Very slow. **HEOS_FIT**: A series of higher-order polynomial fits to the calculated results from fundamental helmholtz equations of state as calculated with REFPROP **CRC_INORG_L_CONST**: Constant inorganic liquid densities, in [4]_. **VDI_TABULAR**: Tabular data in [6]_ along the saturation curve; interpolation is as set by the user or the default. **EOS**: Equation of state provided by user. High pressure methods: **COSTALD_COMPRESSED**: CSP method, described in :obj:`COSTALD_compressed <chemicals.volume.COSTALD_compressed>`. Calculates a low-pressure molar volume first, using :obj:`T_dependent_property <thermo.utils.TDependentProperty.T_dependent_property>`. **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 [5]_. Very slow, but unparalled in accuracy for pressure dependence. **EOS**: Equation of state provided by user. See Also -------- chemicals.volume.Yen_Woods_saturation chemicals.volume.Rackett chemicals.volume.Yamada_Gunn chemicals.volume.Townsend_Hales chemicals.volume.Bhirud_normal chemicals.volume.COSTALD chemicals.volume.Campbell_Thodos chemicals.volume.SNM0 chemicals.volume.CRC_inorganic chemicals.volume.COSTALD_compressed References ---------- .. [1] Green, Don, and Robert Perry. Perry's Chemical Engineers' Handbook, 8E. McGraw-Hill Professional, 2007. .. [2] Mchaweh, A., A. Alsaygh, Kh. Nasrifar, and M. Moshfeghian. "A Simplified Method for Calculating Saturated Liquid Densities." Fluid Phase Equilibria 224, no. 2 (October 1, 2004): 157-67. doi:10.1016/j.fluid.2004.06.054 .. [3] Hankinson, Risdon W., and George H. Thomson. "A New Correlation for Saturated Densities of Liquids and Their Mixtures." AIChE Journal 25, no. 4 (1979): 653-663. doi:10.1002/aic.690250412 .. [4] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014. .. [5] 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/ .. [6] Gesellschaft, V. D. I., ed. VDI Heat Atlas. 2nd edition. Berlin; New York:: Springer, 2010. ''' name = 'Liquid molar volume' units = 'm^3/mol' interpolation_T = None """No interpolation transformation by default.""" interpolation_P = None """No interpolation transformation by default.""" interpolation_property = None """No interpolation transformation by default.""" interpolation_property_inv = None """No interpolation transformation by default.""" tabular_extrapolation_permitted = True """Allow tabular extrapolation by default.""" property_min = 0 """Mimimum valid value of liquid molar volume. It should normally occur at the triple point, and be well above this.""" property_max = 2e-3 """Maximum valid value of liquid molar volume. Generous limit.""" ranked_methods = [HEOS_FIT, DIPPR_PERRY_8E, VDI_PPDS, COOLPROP, MMSNM0FIT, VDI_TABULAR, HTCOSTALDFIT, RACKETTFIT, CRC_INORG_L, CRC_INORG_L_CONST, COMMON_CHEMISTRY, MMSNM0, HTCOSTALD, YEN_WOODS_SAT, RACKETT, YAMADA_GUNN, BHIRUD_NORMAL, TOWNSEND_HALES, CAMPBELL_THODOS, EOS] """Default rankings of the low-pressure methods.""" ranked_methods_P = [COOLPROP, COSTALD_COMPRESSED, EOS, NEGLECT_P] """Default rankings of the high-pressure methods.""" obj_references = pure_references = ('Psat',) obj_references_types = pure_reference_types = (VaporPressure,) custom_args = ('MW', 'Tb', 'Tc', 'Pc', 'Vc', 'Zc', 'omega', 'dipole', 'Psat', 'eos') def __init__(self, MW=None, Tb=None, Tc=None, Pc=None, Vc=None, Zc=None, omega=None, dipole=None, Psat=None, CASRN='', eos=None, has_hydroxyl=None, extrapolation='constant', **kwargs): self.CASRN = CASRN self.MW = MW self.Tb = Tb self.Tc = Tc self.Pc = Pc self.Vc = Vc self.Zc = Zc self.omega = omega self.dipole = dipole self.Psat = Psat self.eos = eos self.has_hydroxyl = has_hydroxyl super().__init__(extrapolation, **kwargs) def _custom_set_poly_fit(self): try: Tmin, Tmax = self.poly_fit_Tmin, self.poly_fit_Tmax poly_fit_coeffs = self.poly_fit_coeffs v_Tmin = horner(poly_fit_coeffs, Tmin) for T_trans in linspace(Tmin, Tmax, 25): # Create a new polynomial approximating the fit at T_trans; p = list(quadratic_from_f_ders(Tmin, *horner_and_der2(poly_fit_coeffs, T_trans))) # Evaluate the first and second derivative at Tmin v_Tmin_refit, d1_Tmin, d2_Tmin = horner_and_der2(p, Tmin) # If the first derivative is negative (volume liquid should always be posisitive except for water) # try a point higher up the curve if d1_Tmin < 0.0: continue # If the second derivative would ever make the first derivative negative until # it reaches zero K, limit the second derivative; this introduces only 1 discontinuity if Tmin - d1_Tmin/d2_Tmin > 0.0: # When this happens, note the middle `p` coefficient becomes zero - this is expected d2_Tmin = d1_Tmin/Tmin self._Tmin_T_trans = T_trans p = list(quadratic_from_f_ders(Tmin, v_Tmin, d1_Tmin, d2_Tmin)) self.poly_fit_Tmin_quadratic = p break except: pass def load_all_methods(self, load_data): 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`, :obj:`all_methods` and obj:`all_methods_P` 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 = [] methods_P = [NEGLECT_P] CASRN = self.CASRN if load_data and CASRN: if has_CoolProp() and CASRN in coolprop_dict: methods.append(COOLPROP) methods_P.append(COOLPROP) self.CP_f = coolprop_fluids[CASRN] T_limits[COOLPROP] = (self.CP_f.Tt, self.CP_f.Tc) if CASRN in volume.rho_data_CRC_inorg_l.index: methods.append(CRC_INORG_L) self.CRC_INORG_L_MW, self.CRC_INORG_L_rho, self.CRC_INORG_L_k, self.CRC_INORG_L_Tm, self.CRC_INORG_L_Tmax = volume.rho_values_CRC_inorg_l[volume.rho_data_CRC_inorg_l.index.get_loc(CASRN)].tolist() T_limits[CRC_INORG_L] = (self.CRC_INORG_L_Tm, self.CRC_INORG_L_Tmax) if CASRN in volume.rho_data_Perry_8E_105_l.index: methods.append(DIPPR_PERRY_8E) C1, C2, C3, C4, self.DIPPR_Tmin, self.DIPPR_Tmax = volume.rho_values_Perry_8E_105_l[volume.rho_data_Perry_8E_105_l.index.get_loc(CASRN)].tolist() self.DIPPR_coeffs = [C1, C2, C3, C4] T_limits[DIPPR_PERRY_8E] = (self.DIPPR_Tmin, self.DIPPR_Tmax) if CASRN in volume.rho_data_VDI_PPDS_2.index: methods.append(VDI_PPDS) MW, Tc, rhoc, A, B, C, D = volume.rho_values_VDI_PPDS_2[volume.rho_data_VDI_PPDS_2.index.get_loc(CASRN)].tolist() self.VDI_PPDS_coeffs = [A, B, C, D] self.VDI_PPDS_MW = MW self.VDI_PPDS_Tc = Tc self.VDI_PPDS_rhoc = rhoc T_limits[VDI_PPDS] = (0.3*self.VDI_PPDS_Tc, self.VDI_PPDS_Tc) if CASRN in miscdata.VDI_saturation_dict: Ts, props = lookup_VDI_tabular_data(CASRN, 'Volume (l)') self.add_tabular_data(Ts, props, VDI_TABULAR, check_properties=False) del self._method if self.Tc and CASRN in volume.rho_data_COSTALD.index: methods.append(HTCOSTALDFIT) self.COSTALD_Vchar = float(volume.rho_data_COSTALD.at[CASRN, 'Vchar']) self.COSTALD_omega_SRK = float(volume.rho_data_COSTALD.at[CASRN, 'omega_SRK']) T_limits[HTCOSTALDFIT] = (0.0, self.Tc) if self.Tc and self.Pc and CASRN in volume.rho_data_COSTALD.index and not isnan(volume.rho_data_COSTALD.at[CASRN, 'Z_RA']): methods.append(RACKETTFIT) self.RACKETT_Z_RA = float(volume.rho_data_COSTALD.at[CASRN, 'Z_RA']) T_limits[RACKETTFIT] = (0.0, self.Tc) if CASRN in volume.rho_data_CRC_inorg_l_const.index: methods.append(CRC_INORG_L_CONST) self.CRC_INORG_L_CONST_Vm = float(volume.rho_data_CRC_inorg_l_const.at[CASRN, 'Vm']) T_limits[CRC_INORG_L_CONST] = (298.15, 298.15) # Roughly data at STP; not guaranteed however; not used for Trange if all((self.Tc, self.Vc, self.Zc)): methods.append(YEN_WOODS_SAT) T_limits[YEN_WOODS_SAT] = (0.0, self.Tc) if all((self.Tc, self.Pc, self.Zc)): methods.append(RACKETT) T_limits[RACKETT] = (0.0, self.Tc) if all((self.Tc, self.Pc, self.omega)): methods.append(YAMADA_GUNN) methods.append(BHIRUD_NORMAL) T_limits[YAMADA_GUNN] = T_limits[BHIRUD_NORMAL] = (0.0, self.Tc) if all((self.Tc, self.Vc, self.omega)): methods.append(TOWNSEND_HALES) methods.append(HTCOSTALD) methods.append(MMSNM0) if load_data and CASRN in volume.rho_data_SNM0.index: methods.append(MMSNM0FIT) self.SNM0_delta_SRK = float(volume.rho_data_SNM0.at[CASRN, 'delta_SRK']) T_limits[MMSNM0FIT] = (0.0, self.Tc) T_limits[TOWNSEND_HALES] = T_limits[HTCOSTALD] = T_limits[MMSNM0] = (0.0, self.Tc) if all((self.Tc, self.Vc, self.omega, self.Tb, self.MW)): methods.append(CAMPBELL_THODOS) T_limits[CAMPBELL_THODOS] = (0.0, self.Tc) if self.eos: try: T_limits[EOS] = (0.2*self.eos[0].Tc, self.eos[0].Tc) methods.append(EOS) except: pass if all((self.Tc, self.Pc, self.omega)): methods_P.append(COSTALD_COMPRESSED) if self.eos: methods_P.append(EOS) self.all_methods.update(methods) self.all_methods_P = set(methods_P) for m in self.ranked_methods_P: if m in self.all_methods_P: self.method_P = m break if not hasattr(self, '_method_P'): self._method_P = None
[docs] def calculate(self, T, method): r'''Method to calculate low-pressure liquid molar volume at tempearture `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 which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vm : float Molar volume of the liquid at T and a low pressure, [m^3/mol] ''' if method == RACKETT: Vm = Rackett(T, self.Tc, self.Pc, self.Zc) elif method == YAMADA_GUNN: Vm = Yamada_Gunn(T, self.Tc, self.Pc, self.omega) elif method == BHIRUD_NORMAL: Vm = Bhirud_normal(T, self.Tc, self.Pc, self.omega) elif method == TOWNSEND_HALES: Vm = Townsend_Hales(T, self.Tc, self.Vc, self.omega) elif method == HTCOSTALD: Vm = COSTALD(T, self.Tc, self.Vc, self.omega) elif method == YEN_WOODS_SAT: Vm = Yen_Woods_saturation(T, self.Tc, self.Vc, self.Zc) elif method == MMSNM0: Vm = SNM0(T, self.Tc, self.Vc, self.omega) elif method == MMSNM0FIT: Vm = SNM0(T, self.Tc, self.Vc, self.omega, self.SNM0_delta_SRK) elif method == CAMPBELL_THODOS: Vm = Campbell_Thodos(T, self.Tb, self.Tc, self.Pc, self.MW, self.dipole, self.has_hydroxyl) elif method == HTCOSTALDFIT: Vm = COSTALD(T, self.Tc, self.COSTALD_Vchar, self.COSTALD_omega_SRK) elif method == RACKETTFIT: Vm = Rackett(T, self.Tc, self.Pc, self.RACKETT_Z_RA) elif method == DIPPR_PERRY_8E: A, B, C, D = self.DIPPR_coeffs Vm = 1./EQ105(T, A, B, C, D) elif method == CRC_INORG_L: rho = CRC_inorganic(T, self.CRC_INORG_L_rho, self.CRC_INORG_L_k, self.CRC_INORG_L_Tm) Vm = rho_to_Vm(rho, self.CRC_INORG_L_MW) elif method == VDI_PPDS: A, B, C, D = self.VDI_PPDS_coeffs rho = EQ116(T, self.VDI_PPDS_Tc, self.VDI_PPDS_rhoc, A, B, C, D) Vm = rho_to_Vm(rho, self.VDI_PPDS_MW) elif method == CRC_INORG_L_CONST: Vm = self.CRC_INORG_L_CONST_Vm elif method == COOLPROP: Vm = 1./CoolProp_T_dependent_property(T, self.CASRN, 'DMOLAR', 'l') elif method == EOS: Vm = self.eos[0].V_l_sat(T) else: return self._base_calculate(T, method) return Vm
[docs] def calculate_P(self, T, P, method): r'''Method to calculate pressure-dependent liquid molar volume at temperature `T` and pressure `P` with a given method. This method has no exception handling; see :obj:`TP_dependent_property <thermo.utils.TPDependentProperty.TP_dependent_property>` for that. Parameters ---------- T : float Temperature at which to calculate molar volume, [K] P : float Pressure at which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vm : float Molar volume of the liquid at T and P, [m^3/mol] ''' if method == COSTALD_COMPRESSED: Vm = self.T_dependent_property(T) Psat = self.Psat(T) if callable(self.Psat) else self.Psat if P > Psat: Vm = COSTALD_compressed(T, P, Psat, self.Tc, self.Pc, self.omega, Vm) elif method == COOLPROP: # assert PhaseSI('T', T, 'P', P, self.CASRN) == 'liquid' Vm = 1./PropsSI('DMOLAR', 'T', T, 'P', P, self.CASRN) elif method == EOS: self.eos[0] = self.eos[0].to_TP(T=T, P=P) Vm = self.eos[0].V_l else: return self._base_calculate_P(T, P, method) return Vm
[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. **BHIRUD_NORMAL** behaves poorly at low temperatures and is not used under 0.35Tc. The constant value available for inorganic chemicals, from method **CRC_INORG_L_CONST**, is considered valid for all temperatures. 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 ''' validity = True if method == DIPPR_PERRY_8E: if T < self.DIPPR_Tmin or T > self.DIPPR_Tmax: validity = False elif method == VDI_PPDS: validity = T <= self.VDI_PPDS_Tc elif method == CRC_INORG_L: if T < self.CRC_INORG_L_Tm or T > self.CRC_INORG_L_Tmax: validity = False elif method == COOLPROP: if T < self.CP_f.Tmin or T < self.CP_f.Tt or T > self.CP_f.Tc: return False elif method in (RACKETT, YAMADA_GUNN, TOWNSEND_HALES, HTCOSTALD, YEN_WOODS_SAT, MMSNM0, MMSNM0FIT, CAMPBELL_THODOS, HTCOSTALDFIT, RACKETTFIT): if T >= self.Tc: validity = False elif method == BHIRUD_NORMAL: if T/self.Tc < 0.35: validity = False # Has bad interpolation behavior lower than roughly this elif method == CRC_INORG_L_CONST: pass # Weird range, consider valid for all conditions elif method == EOS: if T >= self.eos[0].Tc: validity = False else: return super().test_method_validity(T, method) return validity
[docs] def test_method_validity_P(self, T, P, method): r'''Method to check the validity of a high-pressure method. For **COOLPROP**, the fluid must be both a liquid and under the maximum pressure of the fluid's EOS. **COSTALD_COMPRESSED** is considered valid for all values of temperature and pressure. However, it very often will not actually work, due to the form of the polynomial in terms of Tr, the result of which is raised to a negative power. 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 and pressures. 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] P : float Pressure at which to test the method, [Pa] method : str Name of the method to test Returns ------- validity : bool Whether or not a method is valid ''' validity = True if method == COSTALD_COMPRESSED: pass elif method == COOLPROP: validity = PhaseSI('T', T, 'P', P, self.CASRN) in ('liquid', 'supercritical_liquid') elif method == EOS: self.eos[0] = self.eos[0].to_TP(T=T, P=P) validity = hasattr(self.eos[0], 'V_l') else: return super().test_method_validity_P(T, P, method) return validity
def Tait_data(self): Tr_min = .27 Tr_max = .95 Tc = self.Tc Tmin, Tmax = Tc*Tr_min, Tc*Tr_max B_coeffs_COSTALD, C_coeffs_COSTALD = Tait_parameters_COSTALD(Tc, self.Pc, self.omega, Tr_min=Tr_min, Tr_max=Tr_max) if not hasattr(self, 'B_coeffs'): B_coeffs = B_coeffs_COSTALD else: B_coeffs = self.B_coeffs if not hasattr(self, 'C_coeffs'): C_coeffs = C_coeffs_COSTALD else: C_coeffs = self.C_coeffs B_coeffs_d = polyder(B_coeffs[::-1])[::-1] B_coeffs_d2 = polyder(B_coeffs_d[::-1])[::-1] B_data = [Tmin, horner(B_coeffs_d, Tmin), horner(B_coeffs, Tmin), Tmax, horner(B_coeffs_d, Tmax), horner(B_coeffs, Tmax), B_coeffs, B_coeffs_d, B_coeffs_d2] C_coeffs_d = polyder(C_coeffs[::-1])[::-1] C_coeffs_d2 = polyder(C_coeffs_d[::-1])[::-1] C_data = [Tmin, horner(C_coeffs_d, Tmin), horner(C_coeffs, Tmin), Tmax, horner(C_coeffs_d, Tmax), horner(C_coeffs, Tmax), C_coeffs, C_coeffs_d, C_coeffs_d2] return B_data, C_data
volume_supercritical_liquid_methods = [] """Holds all low-pressure methods available for the :obj:`VolumeSupercriticalLiquid` class, for use in iterating over them.""" volume_supercritical_liquid_methods_P = [COOLPROP, EOS] """Holds all high-pressure methods available for the :obj:`VolumeSupercriticalLiquid` class, for use in iterating over them.""" class VolumeSupercriticalLiquid(VolumeLiquid): r'''Class for dealing with a supercritical liquid-like fluid's molar volume as a function of temperature and pressure. Only EOSs and CoolProp are supported here. Parameters ---------- CASRN : str, optional The CAS number of the chemical MW : float, optional Molecular weight, [g/mol] Tc : float, optional Critical temperature, [K] Pc : float, optional Critical pressure, [Pa] omega : float, optional Acentric factor, [-] Psat : float or callable, optional Vapor pressure at a given temperature, or callable for the same [Pa] eos : object, optional Equation of State object after :obj:`thermo.eos.GCEOS` Notes ----- A string holding each method's name is assigned to the following variables in this module, intended as the most convenient way to refer to a method. To iterate over all methods, use the lists stored in :obj:`volume_supercritical_liquid_methods` and :obj:`volume_supercritical_liquid_methods_P` for low and high pressure methods respectively. There are no low pressure methods implemented by design; the supercritical liquid state has no fixed definition so volume is always a function of pressure as well as temperature. High pressure methods: **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 [1]_. Very slow, but unparalled in accuracy for pressure dependence. **EOS**: Equation of state provided by user. References ---------- .. [1] 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/ ''' def __init__(self, MW=None, Tc=None, Pc=None, omega=None, Psat=None, CASRN='', eos=None, extrapolation=None): self.CASRN = CASRN self.MW = MW self.Tc = Tc self.Pc = Pc self.omega = omega self.Psat = Psat self.eos = eos self.tabular_data = {} """tabular_data, dict: Stored (Ts, properties) for any tabular data; indexed by provided or autogenerated name.""" self.tabular_data_interpolators = {} """tabular_data_interpolators, dict: Stored (extrapolator, spline) tuples which are interp1d instances for each set of tabular data; indexed by tuple of (name, interpolation_T, interpolation_property, interpolation_property_inv) to ensure that if an interpolation transform is altered, the old interpolator which had been created is no longer used.""" self.tabular_data_P = {} """tabular_data_P, dict: Stored (Ts, Ps, properties) for any tabular data; indexed by provided or autogenerated name.""" self.tabular_data_interpolators_P = {} """tabular_data_interpolators_P, dict: Stored (extrapolator, spline) tuples which are interp2d instances for each set of tabular data; indexed by tuple of (name, interpolation_T, interpolation_P, interpolation_property, interpolation_property_inv) to ensure that if an interpolation transform is altered, the old interpolator which had been created is no longer used.""" self.load_all_methods() self.extrapolation = extrapolation def load_all_methods(self): 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`, :obj:`all_methods` and obj:`all_methods_P` 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. ''' methods = [] methods_P = [] self.T_limits = T_limits = {} if has_CoolProp() and self.CASRN in coolprop_dict: methods_P.append(COOLPROP) self.CP_f = coolprop_fluids[self.CASRN] T_limits[COOLPROP] = (self.CP_f.Tc, self.CP_f.Tmax) if all((self.Tc, self.Pc, self.omega)): if self.eos: methods_P.append(EOS) T_limits[EOS] = (self.Tc, self.Tc*100) self.all_methods = set(methods) self.all_methods_P = set(methods_P) def calculate(self, T, method): r'''Method to calculate low-pressure liquid molar volume at tempearture `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 which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vm : float Molar volume of the liquid at T and a supercritical pressure, [m^3/mol] ''' return self._base_calculate(T, method) def calculate_P(self, T, P, method): r'''Method to calculate pressure-dependent liquid molar volume at temperature `T` and pressure `P` with a given method. This method has no exception handling; see :obj:`TP_dependent_property <thermo.utils.TPDependentProperty.TP_dependent_property>` for that. Parameters ---------- T : float Temperature at which to calculate molar volume, [K] P : float Pressure at which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vm : float Molar volume of the supercritical liquid at T and P, [m^3/mol] ''' if method == COOLPROP: Vm = 1./PropsSI('DMOLAR', 'T', T, 'P', P, self.CASRN) elif method == EOS: self.eos[0] = self.eos[0].to_TP(T=T, P=P) try: Vm = self.eos[0].V_l except AttributeError: Vm = self.eos[0].V_g elif method in self.tabular_data: Vm = self.interpolate_P(T, P, method) return Vm def test_method_validity(self, T, method): r'''Method to check the validity of a method.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 ''' return super().test_method_validity(T, method) def test_method_validity_P(self, T, P, method): r'''Method to check the validity of a high-pressure method. For **COOLPROP**, the fluid must be both a liquid and under the maximum pressure of the fluid's EOS. 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 and pressures. 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] P : float Pressure at which to test the method, [Pa] method : str Name of the method to test Returns ------- validity : bool Whether or not a method is valid ''' validity = True if method == COOLPROP: validity = PhaseSI('T', T, 'P', P, self.CASRN) in ('liquid', 'supercritical', 'supercritical_gas', 'supercritical_liquid') elif method == EOS: self.eos[0] = self.eos[0].to_TP(T=T, P=P) validity = hasattr(self.eos[0], 'V_l') else: return super().test_method_validity_P(T, P, method) return validity LALIBERTE = 'LALIBERTE' COSTALD_MIXTURE = 'COSTALD_MIXTURE' COSTALD_MIXTURE_FIT = 'COSTALD_MIXTURE_FIT' RACKETT = 'RACKETT' RACKETT_PARAMETERS = 'RACKETT_PARAMETERS' volume_liquid_mixture_methods = [LALIBERTE, LINEAR, COSTALD_MIXTURE_FIT, RACKETT_PARAMETERS, COSTALD, RACKETT] """Holds all low-pressure methods available for the :obj:`VolumeLiquidMixture` class, for use in iterating over them.""" volume_liquid_mixture_P_methods = [COSTALD] """Holds all high-pressure methods available for the :obj:`VolumeLiquidMixture` class, for use in iterating over them."""
[docs]class VolumeLiquidMixture(MixtureProperty): '''Class for dealing with the molar volume of a liquid mixture as a function of temperature, pressure, and composition. Consists of one electrolyte-specific method, four corresponding states methods which do not use pure-component volumes, and one mole-weighted averaging method. Prefered method is **LINEAR**, or **LALIBERTE** if the mixture is aqueous and has electrolytes. Parameters ---------- MWs : list[float], optional Molecular weights of all species in the mixture, [g/mol] Tcs : list[float], optional Critical temperatures of all species in the mixture, [K] Pcs : list[float], optional Critical pressures of all species in the mixture, [Pa] Vcs : list[float], optional Critical molar volumes of all species in the mixture, [m^3/mol] Zcs : list[float], optional Critical compressibility factors of all species in the mixture, [Pa] omegas : list[float], optional Accentric factors of all species in the mixture, [-] CASs : list[str], optional The CAS numbers of all species in the mixture, [-] VolumeLiquids : list[VolumeLiquid], optional VolumeLiquid objects created for all species in the mixture, [-] correct_pressure_pure : bool, optional Whether to try to use the better pressure-corrected pure component models or to use only the T-only dependent pure species models, [-] Notes ----- To iterate over all methods, use the list stored in :obj:`volume_liquid_mixture_methods`. **LALIBERTE**: Aqueous electrolyte model equation with coefficients; see :obj:`thermo.electrochem.Laliberte_density` for more details. **COSTALD_MIXTURE**: CSP method described in :obj:`COSTALD_mixture <chemicals.volume.COSTALD_mixture>`. **COSTALD_MIXTURE_FIT**: CSP method described in :obj:`COSTALD_mixture <chemicals.volume.COSTALD_mixture>`, with two mixture composition independent fit coefficients, `Vc` and `omega`. **RACKETT**: CSP method described in :obj:`Rackett_mixture <chemicals.volume.Rackett_mixture>`. **RACKETT_PARAMETERS**: CSP method described in :obj:`Rackett_mixture <chemicals.volume.Rackett_mixture>`, but with a mixture independent fit coefficient for compressibility factor for each species. **LINEAR**: Linear mole fraction mixing rule described in :obj:`mixing_simple <chemicals.utils.mixing_simple>`; also known as Amgat's law. See Also -------- References ---------- .. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000. ''' name = 'Liquid volume' units = 'm^3/mol' property_min = 0 """Mimimum valid value of liquid molar volume. It should normally occur at the triple point, and be well above this.""" property_max = 2e-3 """Maximum valid value of liquid molar volume. Generous limit.""" ranked_methods = [LALIBERTE, LINEAR, COSTALD_MIXTURE_FIT, RACKETT_PARAMETERS, COSTALD_MIXTURE, RACKETT] pure_references = ('VolumeLiquids',) pure_reference_types = (VolumeLiquid, ) pure_constants = ('MWs', 'Tcs', 'Pcs', 'Vcs', 'Zcs', 'omegas') custom_args = pure_constants def __init__(self, MWs=[], Tcs=[], Pcs=[], Vcs=[], Zcs=[], omegas=[], CASs=[], VolumeLiquids=[], **kwargs): self.MWs = MWs self.Tcs = Tcs self.Pcs = Pcs self.Vcs = Vcs self.Zcs = Zcs self.omegas = omegas self.CASs = CASs self.VolumeLiquids = VolumeLiquids super().__init__(**kwargs) def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods which should work to calculate the property. 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. ''' methods = [LINEAR] if none_and_length_check([self.Tcs, self.Vcs, self.omegas]): methods.append(COSTALD_MIXTURE) if none_and_length_check([self.Tcs, self.CASs]) and all(i in volume.rho_data_COSTALD.index for i in self.CASs): self.COSTALD_Vchars = [volume.rho_data_COSTALD.at[CAS, 'Vchar'] for CAS in self.CASs] self.COSTALD_omegas = [volume.rho_data_COSTALD.at[CAS, 'omega_SRK'] for CAS in self.CASs] methods.append(COSTALD_MIXTURE_FIT) if none_and_length_check([self.MWs, self.Tcs, self.Pcs, self.Zcs]): methods.append(RACKETT) if none_and_length_check([self.Tcs, self.CASs]) and all(CAS in volume.rho_data_COSTALD.index for CAS in self.CASs): Z_RAs = [volume.rho_data_COSTALD.at[CAS, 'Z_RA'] for CAS in self.CASs] if not any(np.isnan(Z_RAs)): self.Z_RAs = Z_RAs methods.append(RACKETT_PARAMETERS) if len(self.CASs) > 1 and '7732-18-5' in self.CASs: Laliberte_data = electrochem.Laliberte_data v1s, v2s, v3s, v4s, v5s, v6s = [], [], [], [], [], [] laliberte_incomplete = False for CAS in self.CASs: if CAS == '7732-18-5': continue if CAS in Laliberte_data.index: dat = Laliberte_data.loc[CAS].values if isnan(dat[12]): laliberte_incomplete = True break v1s.append(float(dat[12])) v2s.append(float(dat[13])) v3s.append(float(dat[14])) v4s.append(float(dat[15])) v5s.append(float(dat[16])) v6s.append(float(dat[17])) else: laliberte_incomplete = True break if not laliberte_incomplete: self.Laliberte_v1s = v1s self.Laliberte_v2s = v2s self.Laliberte_v3s = v3s self.Laliberte_v4s = v4s self.Laliberte_v5s = v5s self.Laliberte_v6s = v6s wCASs = [i for i in self.CASs if i != '7732-18-5'] methods.append(LALIBERTE) self.wCASs = wCASs self.index_w = self.CASs.index('7732-18-5') self.all_methods = all_methods = set(methods)
[docs] def calculate(self, T, P, zs, ws, method): r'''Method to calculate molar volume of a liquid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see :obj:`mixture_property <thermo.utils.MixtureProperty.mixture_property>` for that. Parameters ---------- T : float Temperature at which to calculate the property, [K] P : float Pressure at which to calculate the property, [Pa] zs : list[float] Mole fractions of all species in the mixture, [-] ws : list[float] Weight fractions of all species in the mixture, [-] method : str Name of the method to use Returns ------- Vm : float Molar volume of the liquid mixture at the given conditions, [m^3/mol] ''' if method == LINEAR: if self._correct_pressure_pure: Vms = [] for obj in self.VolumeLiquids: Vm = obj.TP_dependent_property(T, P) if Vm is None: Vm = obj.T_dependent_property(T) Vms.append(Vm) else: Vms = [i.T_dependent_property(T) for i in self.VolumeLiquids] return Amgat(zs, Vms) elif method == LALIBERTE: ws = list(ws) ws.pop(self.index_w) rho = Laliberte_density(T, ws, self.wCASs) MW = mixing_simple(zs, self.MWs) return rho_to_Vm(rho, MW) # TODO: pressure dependence for the following methods: elif method == COSTALD_MIXTURE: return COSTALD_mixture(zs, T, self.Tcs, self.Vcs, self.omegas) elif method == COSTALD_MIXTURE_FIT: return COSTALD_mixture(zs, T, self.Tcs, self.COSTALD_Vchars, self.COSTALD_omegas) elif method == RACKETT: return Rackett_mixture(T, zs, self.MWs, self.Tcs, self.Pcs, self.Zcs) elif method == RACKETT_PARAMETERS: return Rackett_mixture(T, zs, self.MWs, self.Tcs, self.Pcs, self.Z_RAs) return super().calculate(T, P, zs, ws, method)
[docs] def test_method_validity(self, T, P, zs, ws, method): if LALIBERTE in self.all_methods: # If everything is an electrolyte, accept only it as a method if method in self.all_methods: return method == LALIBERTE if method in self.all_methods: return True return super().test_method_validity(T, P, zs, ws, method)
#PR = 'PR' CRC_VIRIAL = 'CRC_VIRIAL' TSONOPOULOS_EXTENDED = 'TSONOPOULOS_EXTENDED' TSONOPOULOS = 'TSONOPOULOS' ABBOTT = 'ABBOTT' PITZER_CURL = 'PITZER_CURL' IDEAL = 'IDEAL' volume_gas_methods = [COOLPROP, EOS, CRC_VIRIAL, TSONOPOULOS_EXTENDED, TSONOPOULOS, ABBOTT, PITZER_CURL, IDEAL] """Holds all methods available for the :obj:`VolumeGas` class, for use in iterating over them."""
[docs]class VolumeGas(TPDependentProperty): r'''Class for dealing with gas molar volume as a function of temperature and pressure. All considered methods are both temperature and pressure dependent. Included are four CSP methods for calculating second virial coefficients, one source of polynomials for calculating second virial coefficients, one equation of state (Peng-Robinson), and the ideal gas law. Parameters ---------- CASRN : str, optional The CAS number of the chemical MW : float, optional Molecular weight, [g/mol] Tc : float, optional Critical temperature, [K] Pc : float, optional Critical pressure, [Pa] omega : float, optional Acentric factor, [-] dipole : float, optional Dipole, [debye] load_data : bool, optional If False, do not load property coefficients from data sources in files [-] 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 ----- A string holding each method's name is assigned to the following variables in this module, intended as the most convenient way to refer to a method. To iterate over all methods, use the list stored in :obj:`volume_gas_methods`. **PR**: Peng-Robinson Equation of State. See the appropriate module for more information. **CRC_VIRIAL**: Short polynomials, for 105 fluids from [1]_. The full expression is: .. math:: B = \sum_1^4 a_i\left[T_0/298.15-1\right]^{i-1} **TSONOPOULOS_EXTENDED**: CSP method for second virial coefficients, described in :obj:`chemicals.virial.BVirial_Tsonopoulos_extended` **TSONOPOULOS**: CSP method for second virial coefficients, described in :obj:`chemicals.virial.BVirial_Tsonopoulos` **ABBOTT**: CSP method for second virial coefficients, described in :obj:`chemicals.virial.BVirial_Abbott`. This method is the simplest CSP method implemented. **PITZER_CURL**: CSP method for second virial coefficients, described in :obj:`chemicals.virial.BVirial_Pitzer_Curl`. **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 [2]_. Very slow, but unparalled in accuracy for pressure dependence. See Also -------- :obj:`chemicals.virial.BVirial_Pitzer_Curl` :obj:`chemicals.virial.BVirial_Abbott` :obj:`chemicals.virial.BVirial_Tsonopoulos` :obj:`chemicals.virial.BVirial_Tsonopoulos_extended` References ---------- .. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014. .. [2] 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/ ''' name = 'Gas molar volume' units = 'm^3/mol' interpolation_T = None """No interpolation transformation by default.""" interpolation_P = None """No interpolation transformation by default.""" interpolation_property = None """No interpolation transformation by default.""" interpolation_property_inv = None """No interpolation transformation by default.""" tabular_extrapolation_permitted = True """Allow tabular extrapolation by default.""" property_min = 0 """Mimimum valid value of gas molar volume. It should normally be well above this.""" property_max = 1E10 """Maximum valid value of gas molar volume. Set roughly at an ideal gas at 1 Pa and 2 billion K.""" Pmax = 1E9 # 1 GPa """Maximum pressure at which no method can calculate gas molar volume above.""" Pmin = 0 """Minimum pressure at which no method can calculate gas molar volume under.""" ranked_methods = [] """Default rankings of the low-pressure methods.""" ranked_methods_P = [IDEAL, COOLPROP, EOS, TSONOPOULOS_EXTENDED, TSONOPOULOS, ABBOTT, PITZER_CURL, CRC_VIRIAL] """Default rankings of the pressure-dependent methods.""" custom_args = ('MW', 'Tc', 'Pc', 'omega', 'dipole', 'eos') def __init__(self, CASRN='', MW=None, Tc=None, Pc=None, omega=None, dipole=None, eos=None, extrapolation=None, **kwargs): # Only use TPDependentPropoerty functions here self.CASRN = CASRN self.MW = MW self.Tc = Tc self.Pc = Pc self.omega = omega self.dipole = dipole self.eos = eos super().__init__(extrapolation, **kwargs) def load_all_methods(self, load_data): 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:`all_methods_P` 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. ''' methods_P = [IDEAL] self.T_limits = T_limits = {} CASRN = self.CASRN # no point in getting Tmin, Tmax if all((self.Tc, self.Pc, self.omega)): methods_P.extend([TSONOPOULOS_EXTENDED, TSONOPOULOS, ABBOTT, PITZER_CURL]) if self.eos: methods_P.append(EOS) T_limits[TSONOPOULOS_EXTENDED] = (1e-4, 1e5) T_limits[TSONOPOULOS] = (1e-4, 1e5) T_limits[ABBOTT] = (1e-4, 1e5) T_limits[PITZER_CURL] = (1e-4, 1e5) if load_data and CASRN: if CASRN in volume.rho_data_CRC_virial.index: methods_P.append(CRC_VIRIAL) self.CRC_VIRIAL_coeffs = volume.rho_values_CRC_virial[volume.rho_data_CRC_virial.index.get_loc(CASRN)].tolist() T_limits[CRC_VIRIAL] = (1e-4, 1e5) if has_CoolProp() and CASRN in coolprop_dict: methods_P.append(COOLPROP) self.CP_f = coolprop_fluids[CASRN] T_limits[CRC_VIRIAL] = (self.CP_f.Tmin, self.CP_f.Tmax) self.all_methods = set() self.all_methods_P = set(methods_P) for m in self.ranked_methods_P: if m in self.all_methods_P: self.method_P = m break
[docs] def calculate_P(self, T, P, method): r'''Method to calculate pressure-dependent gas molar volume at temperature `T` and pressure `P` with a given method. This method has no exception handling; see :obj:`TP_dependent_property <thermo.utils.TPDependentProperty.TP_dependent_property>` for that. Parameters ---------- T : float Temperature at which to calculate molar volume, [K] P : float Pressure at which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vm : float Molar volume of the gas at T and P, [m^3/mol] ''' if method == EOS: if T < 0.0 or P < 0.0: return None self.eos[0] = self.eos[0].to_TP(T=T, P=P) Vm = self.eos[0].V_g elif method == TSONOPOULOS_EXTENDED: B = BVirial_Tsonopoulos_extended(T, self.Tc, self.Pc, self.omega, dipole=self.dipole) Vm = ideal_gas(T, P) + B elif method == TSONOPOULOS: B = BVirial_Tsonopoulos(T, self.Tc, self.Pc, self.omega) Vm = ideal_gas(T, P) + B elif method == ABBOTT: B = BVirial_Abbott(T, self.Tc, self.Pc, self.omega) Vm = ideal_gas(T, P) + B elif method == PITZER_CURL: B = BVirial_Pitzer_Curl(T, self.Tc, self.Pc, self.omega) Vm = ideal_gas(T, P) + B elif method == CRC_VIRIAL: a1, a2, a3, a4, a5 = self.CRC_VIRIAL_coeffs t = 298.15/T - 1. B = (a1 + t*(a2 + t*(a3 + t*(a4 + a5*t))))*1E-6 Vm = ideal_gas(T, P) + B elif method == IDEAL: Vm = ideal_gas(T, P) elif method == COOLPROP: assert PhaseSI('T', T, 'P', P, self.CASRN) in ['gas', 'supercritical_gas', 'supercritical', 'supercritical_liquid'] Vm = 1./PropsSI('DMOLAR', 'T', T, 'P', P, self.CASRN) else: return self._base_calculate_P(T, P, method) return Vm
[docs] def test_method_validity_P(self, T, P, method): r'''Method to check the validity of a pressure and temperature dependent gas molar volume method. For the four CSP methods that calculate second virial coefficient, the method is considered valid for all temperatures and pressures, with validity checking based on the result only. For **CRC_VIRIAL**, there is no limit but there should be one; at some conditions, a negative volume will result! For **COOLPROP**, the fluid must be both a gas at the given conditions and under the maximum pressure of the fluid's EOS. For the equation of state **PR**, the determined phase must be a gas. For **IDEAL**, there are no limits. 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 and pressures. 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] P : float Pressure at which to test the method, [Pa] method : str Name of the method to test Returns ------- validity : bool Whether or not a method is valid ''' validity = True if T < 0 or P < 0: validity = False elif method in [TSONOPOULOS_EXTENDED, TSONOPOULOS, ABBOTT, PITZER_CURL, CRC_VIRIAL, IDEAL, EOS]: pass # Would be nice to have a limit on CRC_VIRIAL elif method == EOS: eos = self.eos[0] # Some EOSs do not implement Psat, and so we must assume Vmg is # unavailable try: if T < eos.Tc and P > eos.Psat(T): validity = False except: validity = False elif method == COOLPROP: validity = PhaseSI('T', T, 'P', P, self.CASRN) in ['gas', 'supercritical_gas', 'supercritical', 'supercritical_liquid'] else: return super().test_method_validity_P(T, P, method) return validity
LINEAR_MISSING_IDEAL = 'LINEAR_MISSING_IDEAL' volume_gas_mixture_methods = [EOS, LINEAR, IDEAL] """Holds all methods available for the :obj:`VolumeGasMixture` class, for use in iterating over them."""
[docs]class VolumeGasMixture(MixtureProperty): '''Class for dealing with the molar volume of a gas mixture as a function of temperature, pressure, and composition. Consists of an equation of state, the ideal gas law, and one mole-weighted averaging method. Prefered method is **EOS**, or **IDEAL** if critical properties of components are unavailable. Parameters ---------- CASs : list[str], optional The CAS numbers of all species in the mixture, [-] VolumeGases : list[VolumeGas], optional VolumeGas objects created for all species in the mixture, [-] eos : container[EOS Object], optional Equation of state mixture object, [-] MWs : list[float], optional Molecular weights of all species in the mixture, [g/mol] Notes ----- To iterate over all methods, use the list stored in :obj:`volume_gas_mixture_methods`. **EOS**: Equation of state mixture object; see :obj:`thermo.eos_mix` for more details. **LINEAR**: Linear mole fraction mixing rule described in :obj:`mixing_simple <chemicals.utils.mixing_simple>`; more correct than the ideal gas law. **IDEAL**: The ideal gas law. See Also -------- chemicals.volume.ideal_gas :obj:`thermo.eos_mix` References ---------- .. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000. ''' name = 'Gas volume' units = 'm^3/mol' property_min = 0. """Mimimum valid value of gas molar volume. It should normally be well above this.""" property_max = 1E10 """Maximum valid value of gas molar volume. Set roughly at an ideal gas at 1 Pa and 2 billion K.""" ranked_methods = [EOS, LINEAR, IDEAL, LINEAR_MISSING_IDEAL] pure_references = ('VolumeGases',) pure_reference_types = (VolumeGas, ) pure_constants = ('MWs', ) custom_args = ('MWs', 'eos') def __init__(self, eos=None, CASs=[], VolumeGases=[], MWs=[], **kwargs): self.CASs = CASs self.VolumeGases = VolumeGases self.eos = eos self.MWs = MWs super().__init__(**kwargs) def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods which should work to calculate the property. 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. ''' methods = [LINEAR, IDEAL, LINEAR_MISSING_IDEAL] if self.eos: methods.append(EOS) self.all_methods = all_methods = set(methods)
[docs] def calculate(self, T, P, zs, ws, method): r'''Method to calculate molar volume of a gas mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see :obj:`mixture_property <thermo.utils.MixtureProperty.mixture_property>` for that. Parameters ---------- T : float Temperature at which to calculate the property, [K] P : float Pressure at which to calculate the property, [Pa] zs : list[float] Mole fractions of all species in the mixture, [-] ws : list[float] Weight fractions of all species in the mixture, [-] method : str Name of the method to use Returns ------- Vm : float Molar volume of the gas mixture at the given conditions, [m^3/mol] ''' if method == LINEAR: Vms = [i(T, P) for i in self.VolumeGases] return mixing_simple(zs, Vms) elif method == LINEAR_MISSING_IDEAL: Vms = [i(T, P) for i in self.VolumeGases] V_ideal = ideal_gas(T, P) for i, Vm in enumerate(Vms): if Vm is None: Vms[i] = V_ideal return mixing_simple(zs, Vms) elif method == IDEAL: return ideal_gas(T, P) elif method == EOS: self.eos[0] = self.eos[0].to_TP_zs(T=T, P=P, zs=zs) return self.eos[0].V_g return super().calculate(T, P, zs, ws, method)
[docs] def test_method_validity(self, T, P, zs, ws, method): if method in self.all_methods: return True return super().test_method_validity(T, P, zs, ws, method)
GOODMAN = 'GOODMAN' CRC_INORG_S = 'CRC_INORG_S' volume_solid_methods = [GOODMAN, CRC_INORG_S] """Holds all methods available for the :obj:`VolumeSolid` class, for use in iterating over them."""
[docs]class VolumeSolid(TDependentProperty): r'''Class for dealing with solid molar volume as a function of temperature. Consists of one constant value source, and one simple estimator based on liquid molar volume. Parameters ---------- CASRN : str, optional CAS number MW : float, optional Molecular weight, [g/mol] Tt : float, optional Triple temperature Vml_Tt : float, optional Liquid molar volume at the triple point load_data : bool, optional If False, do not load property coefficients from data sources in files [-] 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 ----- A string holding each method's name is assigned to the following variables in this module, intended as the most convenient way to refer to a method. To iterate over all methods, use the list stored in :obj:`volume_solid_methods`. **CRC_INORG_S**: Constant values in [1]_, for 1872 chemicals. **GOODMAN**: Simple method using the liquid molar volume. Good up to 0.3*Tt. See :obj:`Goodman <chemicals.volume.Goodman>` for details. See Also -------- chemicals.volume.Goodman References ---------- .. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014. ''' name = 'Solid molar volume' units = 'm^3/mol' interpolation_T = None """No interpolation transformation by default.""" interpolation_property = None """No interpolation transformation by default.""" interpolation_property_inv = None """No interpolation transformation by default.""" tabular_extrapolation_permitted = True """Allow tabular extrapolation by default.""" property_min = 0. """Molar volume cannot be under 0.""" property_max = 2e-3 """Maximum value of Heat capacity; arbitrarily set to 0.002, as the largest in the data is 0.00136.""" ranked_methods = [CRC_INORG_S, GOODMAN] # """Default rankings of the available methods.""" custom_args = ('MW', 'Tt', 'Vml_Tt') def __init__(self, CASRN='', MW=None, Tt=None, Vml_Tt=None, extrapolation='linear', **kwargs): self.CASRN = CASRN self.MW = MW self.Tt = Tt self.Vml_Tt = Vml_Tt 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. ''' methods = [] self.T_limits = T_limits = {} CASRN = self.CASRN if load_data and CASRN: if CASRN in volume.rho_data_CRC_inorg_s_const.index: methods.append(CRC_INORG_S) self.CRC_INORG_S_Vm = float(volume.rho_data_CRC_inorg_s_const.at[CASRN, 'Vm']) T_limits[CRC_INORG_S] = (1e-4, 1e4) if all((self.Tt, self.Vml_Tt, self.MW)): methods.append(GOODMAN) T_limits[GOODMAN] = (1e-4, self.Tt) self.all_methods = set(methods)
[docs] def calculate(self, T, method): r'''Method to calculate the molar volume of a solid at tempearture `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 which to calculate molar volume, [K] method : str Name of the method to use Returns ------- Vms : float Molar volume of the solid at T, [m^3/mol] ''' if method == CRC_INORG_S: Vms = self.CRC_INORG_S_Vm elif method == GOODMAN: Vms = Goodman(T, self.Tt, self.Vml_Tt) else: return self._base_calculate(T, method) return Vms
[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 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 ''' validity = True if T < 0: validity = False elif method == CRC_INORG_S: pass # Assume the solid density value is good at any possible T elif method == GOODMAN: if T < self.Tt*0.3: validity = False else: return super().test_method_validity(T, method) return validity
try: VolumeSolid._custom_set_poly_fit = VolumeLiquid._custom_set_poly_fit except: pass volume_solid_mixture_methods = [LINEAR] """Holds all methods available for the :obj:`VolumeSolidMixture` class, for use in iterating over them."""
[docs]class VolumeSolidMixture(MixtureProperty): '''Class for dealing with the molar volume of a solid mixture as a function of temperature, pressure, and composition. Consists of only mole-weighted averaging. Parameters ---------- CASs : list[str], optional The CAS numbers of all species in the mixture, [-] VolumeSolids : list[VolumeSolid], optional VolumeSolid objects created for all species in the mixture, [-] MWs : list[float], optional Molecular weights of all species in the mixture, [g/mol] Notes ----- To iterate over all methods, use the list stored in :obj:`volume_solid_mixture_methods`. **LINEAR**: Linear mole fraction mixing rule described in :obj:`mixing_simple <chemicals.utils.mixing_simple>`. ''' name = 'Solid molar volume' units = 'm^3/mol' property_min = 0 """Molar volume cannot be under 0.""" property_max = 2e-3 """Maximum value of Heat capacity; arbitrarily set to 0.002, as the largest in the data is 0.00136.""" ranked_methods = [LINEAR] pure_references = ('VolumeSolids',) pure_reference_types = (VolumeSolid, ) pure_constants = ('MWs', ) custom_args = pure_constants def __init__(self, CASs=[], VolumeSolids=[], MWs=[], **kwargs): self.CASs = CASs self.VolumeSolids = VolumeSolids self.MWs = MWs self.Tmin = 0 self.Tmax = 1E4 super().__init__(**kwargs) def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods which should work to calculate the property. 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. ''' methods = [LINEAR] self.all_methods = all_methods = set(methods)
[docs] def calculate(self, T, P, zs, ws, method): r'''Method to calculate molar volume of a solid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see :obj:`mixture_property <thermo.utils.MixtureProperty.mixture_property>` for that. Parameters ---------- T : float Temperature at which to calculate the property, [K] P : float Pressure at which to calculate the property, [Pa] zs : list[float] Mole fractions of all species in the mixture, [-] ws : list[float] Weight fractions of all species in the mixture, [-] method : str Name of the method to use Returns ------- Vm : float Molar volume of the solid mixture at the given conditions, [m^3/mol] ''' return super().calculate(T, P, zs, ws, method)
[docs] def test_method_validity(self, T, P, zs, ws, method): if method in self.all_methods: return True return super().test_method_validity(T, P, zs, ws, method)