pyEQL 0.5.2__py3-none-any.whl → 1.1.0__py3-none-any.whl

pyEQL/water_properties.py

@@ -1,352 +0,0 @@
-"""
-pyEQL water properties library
-
-This file contains functions for retrieving various physical properties
-of water substance
-
-:copyright: 2013-2020 by Ryan S. Kingsbury
-:license: LGPL, see LICENSE for more details.
-
-"""
-import math
-
-from pyEQL import unit
-
-# logging system
-import logging
-
-# add a filter to emit only unique log messages to the handler
-from pyEQL.logging_system import Unique
-
-logger = logging.getLogger(__name__)
-unique = Unique()
-logger.addFilter(unique)
-
-# add a handler for console output, since pyEQL is meant to be used interactively
-ch = logging.StreamHandler()
-
-# create formatter for the log
-formatter = logging.Formatter("(%(name)s) - %(levelname)s - %(message)s")
-
-# add formatter to the handler
-ch.setFormatter(formatter)
-logger.addHandler(ch)
-
-
-def water_density(temperature=25 * unit("degC"), pressure=1 * unit("atm")):
-    # TODO add pressure??
-    # TODO more up to date equation??
-    """
-    Return the density of water in kg/m3 at the specified temperature and pressure.
-
-    Parameters
-    ----------
-    temperature : float or int, optional
-                  The temperature in Celsius. Defaults to 25 degrees if not specified.
-    pressure    : float or int, optional
-                  The ambient pressure of the solution in Pascals (N/m2).
-                  Defaults to atmospheric pressure (101325 Pa) if not specified.
-
-    Returns
-    -------
-    float
-            The density of water in kg/m3.
-
-    Notes
-    -----
-    Based on the following empirical equation reported in [#]_
-
-
-    .. math:: \\rho_W = 999.65 + 0.20438 T - 6.1744e-2 T ^ {1.5}
-
-    Where :math:`T` is the temperature in Celsius.
-
-
-    .. [#] Sohnel, O and Novotny, P. *Densities of Aqueous Solutions of Inorganic Substances.* Elsevier Science,
-           Amsterdam, 1985.
-
-    Examples
-    --------
-    >>> water_density(25*unit('degC')) #doctest: +ELLIPSIS
-    <Quantity(997.0415, 'kilogram / meter ** 3')>
-
-    """
-    # calculate the magnitude
-    density = (
-        999.65
-        + 0.20438 * temperature.to("degC").magnitude
-        - 6.1744e-2 * temperature.to("degC").magnitude ** 1.5
-    )
-    # assign the proper units
-    density = density * unit("kg/m**3")
-    logger.info(
-        "Computed density of water as %s at T= %s and P = %s"
-        % (density, temperature, pressure)
-    )
-    logger.debug(
-        "Computed density of water using empirical relation in Sohnel and Novotny, "
-        "Densities of Aqueous Solutions of Inorganic Substances, 1985"
-    )
-    return density.to("kg/m**3")
-
-
-def water_specific_weight(temperature=25 * unit("degC"), pressure=1 * unit("atm")):
-    """
-    Return the specific weight of water in N/m3 at the specified temperature and pressure.
-
-    Parameters
-    ----------
-    temperature : Quantity, optional
-                  The temperature. Defaults to 25 degC if omitted.
-    pressure    : Quantity, optional
-                  The ambient pressure of the solution.
-                  Defaults to atmospheric pressure (1 atm) if omitted.
-
-    Returns
-    -------
-    Quantity
-            The specific weight of water in N/m3.
-
-    Examples
-    --------
-    >>> water_specific_weight() #doctest: +ELLIPSIS
-    <Quantity(9777.637025975, 'newton / meter ** 3')>
-
-    See Also
-    --------
-    water_density
-
-    """
-    spweight = water_density(temperature, pressure) * unit.g_n
-    logger.info(
-        "Computed specific weight of water as %s at T=%s and P = %s"
-        % (spweight, temperature, pressure)
-    )
-    return spweight.to("N/m ** 3")
-
-
-def water_viscosity_dynamic(temperature=25 * unit("degC"), pressure=1 * unit("atm")):
-    """
-    Return the dynamic (absolute) viscosity of water in N-s/m2 = Pa-s = kg/m-s
-    at the specified temperature.
-
-    Parameters
-    ----------
-    temperature : Quantity, optional
-                  The temperature. Defaults to 25 degC if omitted.
-    pressure    : Quantity, optional
-                  The ambient pressure of the solution.
-                  Defaults to atmospheric pressure (1 atm) if omitted.
-
-    Returns
-    -------
-    Quantity
-                The dynamic (absolute) viscosity of water in N-s/m2 = Pa-s = kg/m-s
-
-    Notes
-    -----
-    Implements the international equation for viscosity of water as specified by NIST [#]_
-
-    Valid for 273 < temperature < 1073 K and 0 < pressure < 100,000,000 Pa
-
-    References
-    ----------
-    .. [#] Sengers, J.V. "Representative Equations for the Viscosity of Water Substance."
-        *J. Phys. Chem. Ref. Data* 13(1), 1984.http://www.nist.gov/data/PDFfiles/jpcrd243.pdf
-
-    Examples
-    --------
-    >>> water_viscosity_dynamic(20*unit('degC')) #doctest: +ELLIPSIS
-    <Quantity(0.000998588610804179, 'kilogram / meter / second')>
-    >>> water_viscosity_dynamic(unit('100 degC'),unit('25 MPa')) #doctest: +ELLIPSIS
-    <Quantity(0.00028165034364318573, 'kilogram / meter / second')>
-    >>> water_viscosity_dynamic(25*unit('degC'),0.1*unit('MPa')) #doctest: +ELLIPSIS
-    <Quantity(0.0008872817880143659, 'kilogram / meter / second')>
-
-    #TODO - check these again after I implement pressure-dependent density function
-
-    """
-    # generate warnings if temp or pressure are outside valid range of equation
-    if temperature < 273 * unit("K") or temperature > 1073 * unit("K"):
-        logger.error(
-            "Specified temperature (%s) exceeds valid range of NIST equation for viscosity of water. "
-            " Cannot extrapolate."
-            % temperature
-        )
-        return None
-
-    if pressure < 0 * unit("Pa") or pressure > 100000000 * unit("Pa"):
-        logger.error(
-            "Specified pressure (%s) exceeds valid range of NIST equation for viscosity of water. Cannot extrapolate."
-            % pressure
-        )
-        return None
-
-    # calculate dimensionless temperature and pressure
-    T_star = 647.27  # K
-    P_star = 22115000  # Pa
-    rho_star = 317.763  # kg/m3
-
-    T_bar = temperature.to("K").magnitude / T_star
-    P_bar = pressure.to("Pa").magnitude / P_star
-    rho_bar = water_density(temperature, pressure).magnitude / rho_star
-
-    # calculate the first function, mu_o
-    mu_star = 1e-6  # Pa-s
-    a = [0.0181583, 0.0177624, 0.0105287, -0.0036477]
-    sum_o = 0
-    mu_temp = 0
-    for index in range(len(a)):
-        sum_o += a[index] * T_bar ** -index
-
-    mu_o = mu_star * math.sqrt(T_bar) / sum_o
-
-    # calculate the second fucntion, mu_1
-    b = [
-        [0.501938, 0.235622, -0.274637, 0.145831, -0.0270448],
-        [0.162888, 0.789393, -0.743539, 0.263129, -0.0253093],
-        [-0.130356, 0.673665, -0.959456, 0.347247, -0.0267758],
-        [0.907919, 1.207552, -0.687343, 0.213486, -0.0822904],
-        [-0.551119, 0.0670665, -0.497089, 0.100754, 0.0602253],
-        [0.146543, -0.0843370, 0.195286, -0.032932, -0.0202595],
-    ]
-    mu_1 = 0
-
-    for i in range(len(b)):
-        for j in range(len(b[i])):
-            mu_temp += rho_bar * b[i][j] * (1 / T_bar - 1) ** i * (rho_bar - 1) ** j
-
-    mu_1 = math.exp(mu_temp)
-    # multiply the functions to return the viscosity
-    viscosity = mu_o * mu_1 * unit("kg/m/s")
-
-    logger.info(
-        "Computed dynamic (absolute) viscosity of water as %s at T=%s and P = %s"
-        % (viscosity, temperature, pressure)
-    )
-
-    logger.debug(
-        "Computed dynamic (absolute) viscosity of water using empirical NIST equation described in Sengers, J.V. "
-        "Representative Equations for the Viscosity of Water Substance. J. Phys. Chem. Ref. Data 13(1), 1984."
-    )
-
-    return viscosity.to("kg/m/s")
-
-
-def water_viscosity_kinematic(temperature=25 * unit("degC"), pressure=1 * unit("atm")):
-    """
-    Return the kinematic viscosity of water in m2/s = Stokes
-    at the specified temperature.
-
-    Parameters
-    ----------
-    temperature : Quantity, optional
-                  The temperature. Defaults to 25 degC if omitted.
-    pressure    : Quantity, optional
-                  The ambient pressure of the solution.
-                  Defaults to atmospheric pressure (1 atm) if omitted.
-
-    Returns
-    -------
-    Quantity
-            The kinematic viscosity of water in Stokes (m2/s)
-
-    Examples
-    --------
-    >>> water_viscosity_kinematic()  #doctest: +ELLIPSIS
-    <Quantity(8.899146003595295e-07, 'meter ** 2 / second')>
-
-    See Also
-    --------
-    water_viscosity_dynamic
-    water_density
-
-    """
-    kviscosity = water_viscosity_dynamic(temperature, pressure) / water_density(
-        temperature, pressure
-    )
-    logger.info(
-        "Computed kinematic viscosity of water as %s at T=%s and P = %s "
-        % (kviscosity, temperature, pressure)
-    )
-    return kviscosity.to("m**2 / s")
-
-
-def water_dielectric_constant(temperature=25 * unit("degC")):
-    """
-    Return the dielectric constant of water at the specified temperature.
-
-    Parameters
-    ----------
-    temperature : Quantity, optional
-                  The temperature. Defaults to 25 degC if omitted.
-
-    Returns
-    -------
-    float
-            The dielectric constant (or permittivity) of water relative to the
-            permittivity of a vacuum. Dimensionless.
-
-    Notes
-    -----
-    This function implements a quadratic fit of measured permittivity data as
-    reported in the CRC Handbook [#]_. The parameters given are valid over the
-    range 273 K to 372 K. Permittivity should not be extrapolated beyond this
-    range.
-
-    .. math:: \\epsilon(T) = a + b T + c T^2
-
-    References
-    ----------
-    .. [#] "Permittivity (Dielectric Constant) of Liquids." *CRC Handbook of
-            Chemistry and Physics*, 92nd ed, pp 6-187 - 6-208.
-
-    Examples
-    --------
-    >>> water_dielectric_constant(unit('20 degC')) #doctest: +ELLIPSIS
-    80.15060...
-
-    Display an error if 'temperature' is outside the valid range
-
-    >>> water_dielectric_constant(-5*unit('degC'))
-
-
-    """
-    # do not return anything if 'temperature' is outside the range for which
-    # this fit applies
-    if temperature < 273 * unit("K") or temperature > 372 * unit("K"):
-        logger.error(
-            "Specified temperature (%s) exceeds valid range of data. Cannot extrapolate."
-            % temperature.to("K")
-        )
-        return None
-
-    # otherwise, calculate the dielectric constant using the quadratic fit
-    a = 0.24921e3
-    b = -0.79069e0
-    c = 0.72997e-3
-    dielectric = (
-        a + b * temperature.to("K").magnitude + c * temperature.to("K").magnitude ** 2
-    )
-
-    logger.info(
-        "Computed dielectric constant of water as %s at %s" % (dielectric, temperature)
-    )
-
-    logger.debug(
-        "Computed dielectric constant of water using empirical equation given in Permittivity (Dielectric Constant) "
-        "of Liquids. CRC Handbook of Chemistry and Physics, 92nd ed, pp 6-187 - 6-208."
-    )
-
-    return dielectric
-
-
-def water_conductivity(temperature):
-    pass
-
-
-# TODO - turn doctest back on when the nosigint error is gone
-if __name__ == "__main__":
-    import doctest
-
-    doctest.testmod()

pyEQL-0.5.2.dist-info/AUTHORS

@@ -1,7 +0,0 @@
-pyEQL is written and maintained by Ryan S. Kingsbury <RyanSKingsbury@alumni.unc.edu>
-
-Other contributors, listed alphabetically, are:
-
-* Hernan Grecco <hernan.grecco@gmail.com>
-
-(If you think that your name belongs here, please let the maintainer know)

pyEQL-0.5.2.dist-info/METADATA

@@ -1,72 +0,0 @@
-Metadata-Version: 2.1
-Name: pyEQL
-Version: 0.5.2
-Summary: A Python library for solution chemistry
-Home-page: https://github.com/rkingsbury/pyEQL
-Author: Ryan S. Kingsbury
-Author-email: RyanSKingsbury@alumni.unc.edu
-License: GNU Lesser General Public License v3 (LGPLv3)
-Keywords: thermodynamics chemistry chemical equilibrium desalination MinEQL ChemEQL PHREEQC
-Platform: UNKNOWN
-Classifier: Development Status :: 3 - Alpha
-Classifier: Intended Audience :: Science/Research
-Classifier: Topic :: Scientific/Engineering
-Classifier: Topic :: Software Development :: Libraries
-Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.2
-Classifier: Programming Language :: Python :: 3.3
-Classifier: Programming Language :: Python :: 3.4
-Classifier: Programming Language :: Python :: 3.5
-Requires-Dist: pint
-Requires-Dist: scipy
-
-![](pyeql-logo.png)
-
-A Python library for solution chemistry
-=======================================
-
-pyEQL is a Python library that provides tools for modeling aqueous electrolyte
-solutions. It allows the user to manipulate solutions as Python
-objects, providing methods to populate them with solutes, calculate 
-species-specific properties (such as activity and diffusion coefficients),
-and retreive bulk properties (such as density, conductivity, or volume).
-
-![](pyeql-demo.png)
----
-
-pyEQL is designed to be customizable and easy to integrate into projects 
-that require modeling of chemical thermodyanmics of aqueous solutions.
-It aspires to provide a flexible, extensible framework for the user, with a 
-high level of transparency about data sources and calculation methods. 
-
-pyEQL runs on Python 3.0+ and is licensed under LGPL.
-
-Key Features
-------------
-
-- Build accurate solution properties using a minimum of inputs. Just specify
-  the identity and quantity of a solute and pyEQL will do the rest.
-
-- "Graceful Decay" from more sophisticated, data-intensive modeling approaches 
-  to simpler, less accurate ones depending on the amount of data supplied. 
-
-- Not limited to dilute solutions. pyEQL contains out of the box support for 
-  the Pitzer Model and other methods for modeling concentrated solutions.
-
-- Extensible database system that allows one to supplement pyEQL's default
-  parameters with project-specific data.
-
-- Units-aware calculations (by means of the [pint](https://github.com/hgrecco/pint) library)
-
-Documentation
--------------
-Detailed documentation is available at <https://pyeql.readthedocs.io/>
-
-Dependencies
-------------
- - Python 3
- - [pint](https://github.com/hgrecco/pint) - for units-aware calculations
- - [scipy](https://www.scipy.org/) - for certain nonlinear equation solvers
-
-

pyEQL-0.5.2.dist-info/RECORD

@@ -1,47 +0,0 @@
-pyEQL/__init__.py,sha256=VMtj7Cj_PbI-pkLjcKBddzruXi2ujTwbOCi0iyWl5Ck,1323
-pyEQL/activity_correction.py,sha256=SzDfIvU1R_l0khDXBrsXyExWiYfvIcnZAs_R5ezjBl8,37965
-pyEQL/chemical_formula.py,sha256=eVTRdGppkqjIg1-i3k8-voZZziaR3hzwDrUzrW8XoI8,30286
-pyEQL/database.py,sha256=tFgUS_Q-Ey2CeC1DvP3BfiYxLAWiu1FT5DGsQOLtCsI,11576
-pyEQL/elements.py,sha256=jAIK4jWHgtKOenGwvKuIDvjkckeEETdnhkL5kdVFff4,137341
-pyEQL/equilibrium.py,sha256=FQ1lPwAOwefk3GAPQklu5T2JP2CiBnMP_D4R5Zqjhsw,9281
-pyEQL/functions.py,sha256=l15Rfonu7mJD6vWRT_-kDvIBdDt6Ic_-SbMFVEvo0kk,18893
-pyEQL/logging_system.py,sha256=MUjaz6V5iJEMAaFbtMfOr-y7vew44vfDfxPrs1_JEFI,1895
-pyEQL/parameter.py,sha256=tF9eKzhaBOE_NEQ1ZrsVPD1UFJ2Ldl3v67Ld1xK5tqU,16593
-pyEQL/pint_custom_units.txt,sha256=WwyfWmRRwBgglDS7sBKAcqrSqwqqxpz55x8flryzadk,2887
-pyEQL/salt_ion_match.py,sha256=On_SoGcwerjGkKgvg5AHHNIhMtxwLJX1l5fkehO1Js4,10757
-pyEQL/solute.py,sha256=7XDu37pal5b_rDqURUpiQvM2OVJWzruTni8YEhj9oiE,7096
-pyEQL/solution.py,sha256=oYdB9LABSRvgZbX7VIZWMTwWE-Z0449TRfNZiJQg9Ws,94225
-pyEQL/water_properties.py,sha256=wrINLulAuSXYkeNyEzIL2u2UxHQmkGqHXJPICAReqZA,10933
-pyEQL/database/Erying_viscosity.tsv,sha256=8i51TjhE-oKc0aPx2BjnVGSUWfDB2A1DNp5FIRwTRxU,717
-pyEQL/database/Jones_Dole_B.tsv,sha256=Kf5ob78bPqz_MYiEjsEW4skeEeiRu_bydL28AGxVejw,804
-pyEQL/database/Jones_Dole_B_inorganic_Jenkins.tsv,sha256=L3ERJVglUAifG1fIUNKUdzQ2uAfXphdxl6bk4PXK8MU,1211
-pyEQL/database/LICENSE,sha256=HvJ5_cU8LwB3LYPJ8QMCebe6lDufb3Lrd57BzU4TUY0,243
-pyEQL/database/dielectric_parameter.tsv,sha256=Ayd608by4iGHzUPD4mLKaMDWvE03NybMYRFgaKnVRsQ,659
-pyEQL/database/diffusion_coefficient.tsv,sha256=8vXDaxilPSkiOgmHhnB8HSFIb62IEJHLFMePkefzYLs,2042
-pyEQL/database/hydrated_radius.tsv,sha256=jrpY-CByCodPxRuTmYERcHG_EInJAoEXXBZVu6ZMfoI,672
-pyEQL/database/ionic_radius.tsv,sha256=KfR_d66qHQSqPmNWzR-Wwl-Ip87z-jW3cZtVe00qWK8,737
-pyEQL/database/partial_molar_volume.tsv,sha256=62SlUGzTmrYMKU56I37mavaELIM3521r_dGiFuXZILo,487
-pyEQL/database/pitzer_activity.tsv,sha256=nwlnb30r9vk8SmBgTD7eJ4WU7pStPHsqNJvlkmWJfyI,6418
-pyEQL/database/pitzer_volume.tsv,sha256=GuoFkWtjJkyssiKWP8f5ZTlSC3hXvYqm8_6A8OO8U5E,6632
-pyEQL/database/template.tsv,sha256=eqU1IYlMQNfn_PzbHj9IifziT8BsFDsTFnu1mzhJLFw,668
-pyEQL/tests/__init__.py,sha256=KnPsldLXqwhHwIu8NSpQfDY5a6BIE6kwRNlDIXENweI,699
-pyEQL/tests/test_activity.py,sha256=0rBQK_OiweHQAQwcR0esStos_DEAPxL9Zw_QChCxV4E,20101
-pyEQL/tests/test_bulk_properties.py,sha256=o6jSdMNp53ej48IJ6_Ax5lbFi694c9YrqfKj8O-5qi4,2600
-pyEQL/tests/test_chemical_formula.py,sha256=A1uW0BVMapQlyhDAeWLjX190yyG5mu_uhLMVBVvXIsM,8284
-pyEQL/tests/test_debye_length.py,sha256=ImjKxih4oU2nrzgQWtHGpMIqrJ9VW8VMl-IRMcvztxk,1947
-pyEQL/tests/test_density.py,sha256=4ISEmTf7SKGzmFdsNeoAz3IDC6f2rdLifskG9icmR9Y,3371
-pyEQL/tests/test_dielectric.py,sha256=7mrPbyexNJEr-RInwZByas23CRcBZ8cahQcqbxJVhrM,4373
-pyEQL/tests/test_effective_pitzer.py,sha256=D4fwo3Zo6sUk2J6RMqMslf2XaEcRRnmV9PtT45nCKvw,9830
-pyEQL/tests/test_mixed_electrolyte_activity.py,sha256=P1N5bnand5VDbMh6wOy9j8H55nFD6ttSLtMthQqQj_U,6112
-pyEQL/tests/test_osmotic_coeff.py,sha256=mYttL2_tONyWBiwDCaZ9y9FYWC0gYVnFMxg2peHyFqU,3589
-pyEQL/tests/test_pyeql_volume_concentration.py,sha256=Q-7I1F0FLyJvyabH1w_IejrXZeonaYOxFGSfCPZiQ8U,15304
-pyEQL/tests/test_salt_matching.py,sha256=nbdGJOxadeSol-w8qd8vnfcC9FTcy6J_yiMU288Ixxo,8691
-pyEQL/tests/test_solute_properties.py,sha256=4cm6T9TlwrBIZIJTQHw4wAS4MqTBzt5pWV6FE4PMjwA,9876
-pyEQL-0.5.2.dist-info/AUTHORS,sha256=zx09hchqmbsKPaO3PNJYjCSxgv3oVjCvfsnWUn2MOyE,253
-pyEQL-0.5.2.dist-info/COPYING,sha256=4_dNaZemS9vMORtVnqEbYLCMeyqxRS92o_KTQnB0DFk,7648
-pyEQL-0.5.2.dist-info/LICENSE,sha256=wOgaPqK-namm93G2qZ5mx-o3Sqaop47M_mOjh1lTCsg,1153
-pyEQL-0.5.2.dist-info/METADATA,sha256=uIfq6tR9qZAYPye4lwP34Cdjs9jdWLYpKj-kJtCKdtI,2770
-pyEQL-0.5.2.dist-info/WHEEL,sha256=g4nMs7d-Xl9-xC9XovUrsDHGXt-FT0E17Yqo92DEfvY,92
-pyEQL-0.5.2.dist-info/entry_points.txt,sha256=TmTEUVZcwU6Ine3HfbTSTKiRezBhhAwGFmakO-AbbfY,38
-pyEQL-0.5.2.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
-pyEQL-0.5.2.dist-info/RECORD,,

pyEQL-0.5.2.dist-info/entry_points.txt

@@ -1,3 +0,0 @@
-[console_scripts]
-pyEQL = pyEQL:main
-