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polykin.properties.pvt¤

Tait ¤

Tait equation of state for the specific volume of a liquid.

This EoS implements the following explicit PVT dependence:

\[ \hat{v}(T,P) = \hat{v}(T,0) \left[1 - C \ln \left( 1 + \frac{P}{B(T)} \right) \right] \]

with:

\[ \begin{gather*} \hat{v}(T,0) = A_0 + A_1(T - 273.15) + A_2(T - 273.15)^2 \\ B(T) = B_0\exp\left [-B_1(T - 273.15)\right] \end{gather*} \]

where \(\hat{v}\) is the specific volume, \(T\) is the absolute temperature, \(P\) is the pressure, and \(A_i\) and \(B_i\) are constant parameters.

References

  • Danner, Ronald P., and Martin S. High. Handbook of polymer solution thermodynamics. John Wiley & Sons, 2010.
PARAMETER DESCRIPTION
A0

Parameter of equation [m³/kg].

TYPE: float

A1

Parameter of equation [m³/(kg·K)].

TYPE: float

A2

Parameter of equation [m³/(kg·K²)].

TYPE: float

B0

Parameter of equation [Pa].

TYPE: float

B1

Parameter of equation [K⁻¹].

TYPE: float

Tmin

Lower temperature bound [K].

TYPE: float DEFAULT: 0.0

Tmax

Upper temperature bound [K].

TYPE: float DEFAULT: inf

Pmin

Lower pressure bound [Pa].

TYPE: float DEFAULT: 0.0

Pmax

Upper pressure bound [Pa].

TYPE: float DEFAULT: inf

name

Name.

TYPE: str DEFAULT: ''

Source code in src/polykin/properties/pvt/tait.py
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class Tait:
    r"""Tait equation of state for the specific volume of a liquid.

    This EoS implements the following explicit PVT dependence:

    $$ \hat{v}(T,P) = \hat{v}(T,0)
       \left[1 - C \ln \left( 1 + \frac{P}{B(T)} \right) \right] $$

    with:

    $$ \begin{gather*}
    \hat{v}(T,0) = A_0 + A_1(T - 273.15) + A_2(T - 273.15)^2 \\
    B(T) = B_0\exp\left [-B_1(T - 273.15)\right]
    \end{gather*} $$

    where $\hat{v}$ is the specific volume, $T$ is the absolute temperature, 
    $P$ is the pressure, and $A_i$ and $B_i$ are constant parameters.

    **References**

    *   Danner, Ronald P., and Martin S. High. Handbook of polymer
        solution thermodynamics. John Wiley & Sons, 2010.

    Parameters
    ----------
    A0 : float
        Parameter of equation [m³/kg].
    A1 : float
        Parameter of equation [m³/(kg·K)].
    A2 : float
        Parameter of equation [m³/(kg·K²)].
    B0 : float
        Parameter of equation [Pa].
    B1 : float
        Parameter of equation [K⁻¹].
    Tmin : float
        Lower temperature bound [K].
    Tmax : float
        Upper temperature bound [K].
    Pmin : float
        Lower pressure bound [Pa].
    Pmax : float
        Upper pressure bound [Pa].
    name : str
        Name.
    """

    Trange: tuple[float, float]
    Prange: tuple[float, float]
    symbol = r"$\hat{V}$"
    unit = "m³/kg"

    A0: float
    A1: float
    A2: float
    B0: float
    B1: float

    _C = 0.0894

    def __init__(
        self,
        A0: float,
        A1: float,
        A2: float,
        B0: float,
        B1: float,
        Tmin: float = 0.0,
        Tmax: float = np.inf,
        Pmin: float = 0.0,
        Pmax: float = np.inf,
        name: str = "",
    ) -> None:

        # Check bounds
        check_bounds(A0, 1e-4, 2e-3, "A0")
        check_bounds(A1, 1e-7, 2e-6, "A1")
        check_bounds(A2, -2e-9, 1e-8, "A2")
        check_bounds(B0, 1e7, 1e9, "B0")
        check_bounds(B1, 1e-3, 2e-2, "B1")
        check_bounds(Tmin, 0, np.inf, "Tmin")
        check_bounds(Tmax, 0, np.inf, "Tmax")
        check_bounds(Tmax - Tmin, eps, np.inf, "Tmax-Tmin")
        check_bounds(Pmin, 0, np.inf, "Pmin")
        check_bounds(Pmax, 0, np.inf, "Pmax")
        check_bounds(Pmax - Pmin, eps, np.inf, "Pmax-Pmin")

        self.A0 = A0
        self.A1 = A1
        self.A2 = A2
        self.B0 = B0
        self.B1 = B1
        self.Trange = (Tmin, Tmax)
        self.Prange = (Pmin, Pmax)
        self.name = name

    def __repr__(self) -> str:
        """Return a string representation of the Tait equation object."""
        return (
            f"name         : {self.name}\n"
            f"symbol       : {self.symbol}\n"
            f"unit         : {self.unit}\n"
            f"Trange [K]   : {self.Trange}\n"
            f"Prange [Pa]  : {self.Prange}\n"
            f"A0 [m³/kg]   : {self.A0}\n"
            f"A1 [m³/kg·K] : {self.A1}\n"
            f"A2 [m³/kg·K²]: {self.A2}\n"
            f"B0 [Pa]      : {self.B0}\n"
            f"B1 [K⁻¹]     : {self.B1}"
        )

    def eval(
        self,
        T: float | FloatArray,
        P: float | FloatArray,
    ) -> float | FloatArray:
        r"""Evaluate the specific volume, $\hat{v}$, at given SI conditions
        without unit conversions or checks.

        Parameters
        ----------
        T : float | FloatArray
            Temperature [K].
        P : float | FloatArray
            Pressure [Pa].

        Returns
        -------
        float | FloatArray
            Specific volume [m³/kg].
        """
        TC = T - 273.15
        v0 = self.A0 + self.A1 * TC + self.A2 * TC**2
        B = self._B(T)
        v = v0 * (1 - self._C * ln(1 + P / B))
        return v

    def _B(self, T: float | FloatArray) -> float | FloatArray:
        r"""Parameter B(T).

        Parameters
        ----------
        T : float | FloatArray
            Temperature [K].

        Returns
        -------
        float | FloatArray
            B(T) [Pa].
        """
        return self.B0 * exp(-self.B1 * (T - 273.15))

    def beta(
        self,
        T: float | FloatArray,
        P: float | FloatArray,
    ) -> float | FloatArray:
        r"""Calculate the thermal expansion coefficient, $\beta$.

        $$ \beta \equiv
            \frac{1}{\hat{v}}
            \left( \frac{\partial \hat{v}}{\partial T} \right)_{P} $$

        Parameters
        ----------
        T : float | FloatArray
            Temperature [K].
        P : float | FloatArray
            Pressure [Pa].

        Returns
        -------
        float | FloatArray
            Thermal expansion coefficient, $\beta$ [K⁻¹].
        """
        A0 = self.A0
        A1 = self.A1
        A2 = self.A2
        TC = T - 273.15
        beta0 = (A1 + 2 * A2 * TC) / (A0 + A1 * TC + A2 * TC**2)
        return beta0 - P * self.B1 * self.kappa(T, P)

    def kappa(
        self,
        T: float | FloatArray,
        P: float | FloatArray,
    ) -> float | FloatArray:
        r"""Calculate the isothermal compressibility coefficient, $\kappa$.

        $$ \kappa \equiv
            -\frac{1}{\hat{v}}
            \left( \frac{\partial \hat{v}}{\partial P} \right)_{T} $$

        Parameters
        ----------
        T : float | FloatArray
            Temperature [K].
        P : float | FloatArray
            Pressure [Pa].

        Returns
        -------
        float | FloatArray
            Isothermal compressibility coefficient, $\kappa$ [Pa⁻¹].
        """
        B = self._B(T)
        return (self._C / (P + B)) / (1 - self._C * ln(1 + P / B))

    def vs(
        self,
        T: float | FloatVectorLike,
        P: float | FloatVectorLike,
        Tunit: Literal["C", "K"] = "K",
        Punit: Literal["bar", "MPa", "Pa"] = "Pa",
    ) -> float | FloatArray:
        r"""Evaluate the specific volume, $\hat{v}$, at given temperature and
        pressure, including unit conversion and range check.

        Parameters
        ----------
        T : float | FloatArrayLike
            Temperature [`Tunit`].
        P : float | FloatArrayLike
            Pressure [`Punit`].
        Tunit : Literal['C', 'K']
            Temperature unit.
        Punit : Literal['bar', 'MPa', 'Pa']
            Pressure unit.

        Returns
        -------
        float | FloatArray
            Specific volume [m³/kg].
        """
        TK = convert_check_temperature(T, Tunit, self.Trange)
        Pa = convert_check_pressure(P, Punit, self.Prange)
        return self.eval(TK, Pa)

    @classmethod
    def from_database(cls, name: str) -> Tait | None:
        r"""Construct `Tait` with parameters from the database.

        Parameters
        ----------
        name : str
            Polymer code name.
        """
        table = load_PVT_parameters(method=cls.__name__)
        try:
            mask = table.index == name
            parameters = table[mask].iloc[0, :].to_dict()
            return cls(**parameters, name=name)
        except IndexError:
            print(
                f"Error: '{name}' does not exist in polymer database.\n"
                f"Valid names are: {table.index.to_list()}"
            )

    @classmethod
    def get_database(cls) -> pd.DataFrame:
        r"""Get database with parameters for the Tait equation.

        Parameters from Table 3B-1 (p. 41) of Danner and High (2010).

        **References**

        *  Danner, Ronald P., and Martin S. High. Handbook of polymer
            solution thermodynamics. John Wiley & Sons, 2010, p. 41.
        """
        return load_PVT_parameters(method=cls.__name__)

__repr__ ¤

__repr__() -> str

Return a string representation of the Tait equation object.

Source code in src/polykin/properties/pvt/tait.py
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def __repr__(self) -> str:
    """Return a string representation of the Tait equation object."""
    return (
        f"name         : {self.name}\n"
        f"symbol       : {self.symbol}\n"
        f"unit         : {self.unit}\n"
        f"Trange [K]   : {self.Trange}\n"
        f"Prange [Pa]  : {self.Prange}\n"
        f"A0 [m³/kg]   : {self.A0}\n"
        f"A1 [m³/kg·K] : {self.A1}\n"
        f"A2 [m³/kg·K²]: {self.A2}\n"
        f"B0 [Pa]      : {self.B0}\n"
        f"B1 [K⁻¹]     : {self.B1}"
    )

beta ¤

beta(
    T: float | FloatArray, P: float | FloatArray
) -> float | FloatArray

Calculate the thermal expansion coefficient, \(\beta\).

\[ \beta \equiv \frac{1}{\hat{v}} \left( \frac{\partial \hat{v}}{\partial T} \right)_{P} \]
PARAMETER DESCRIPTION
T

Temperature [K].

TYPE: float | FloatArray

P

Pressure [Pa].

TYPE: float | FloatArray

RETURNS DESCRIPTION
float | FloatArray

Thermal expansion coefficient, \(\beta\) [K⁻¹].

Source code in src/polykin/properties/pvt/tait.py
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def beta(
    self,
    T: float | FloatArray,
    P: float | FloatArray,
) -> float | FloatArray:
    r"""Calculate the thermal expansion coefficient, $\beta$.

    $$ \beta \equiv
        \frac{1}{\hat{v}}
        \left( \frac{\partial \hat{v}}{\partial T} \right)_{P} $$

    Parameters
    ----------
    T : float | FloatArray
        Temperature [K].
    P : float | FloatArray
        Pressure [Pa].

    Returns
    -------
    float | FloatArray
        Thermal expansion coefficient, $\beta$ [K⁻¹].
    """
    A0 = self.A0
    A1 = self.A1
    A2 = self.A2
    TC = T - 273.15
    beta0 = (A1 + 2 * A2 * TC) / (A0 + A1 * TC + A2 * TC**2)
    return beta0 - P * self.B1 * self.kappa(T, P)

eval ¤

eval(
    T: float | FloatArray, P: float | FloatArray
) -> float | FloatArray

Evaluate the specific volume, \(\hat{v}\), at given SI conditions without unit conversions or checks.

PARAMETER DESCRIPTION
T

Temperature [K].

TYPE: float | FloatArray

P

Pressure [Pa].

TYPE: float | FloatArray

RETURNS DESCRIPTION
float | FloatArray

Specific volume [m³/kg].

Source code in src/polykin/properties/pvt/tait.py
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def eval(
    self,
    T: float | FloatArray,
    P: float | FloatArray,
) -> float | FloatArray:
    r"""Evaluate the specific volume, $\hat{v}$, at given SI conditions
    without unit conversions or checks.

    Parameters
    ----------
    T : float | FloatArray
        Temperature [K].
    P : float | FloatArray
        Pressure [Pa].

    Returns
    -------
    float | FloatArray
        Specific volume [m³/kg].
    """
    TC = T - 273.15
    v0 = self.A0 + self.A1 * TC + self.A2 * TC**2
    B = self._B(T)
    v = v0 * (1 - self._C * ln(1 + P / B))
    return v

from_database classmethod ¤

from_database(name: str) -> Tait | None

Construct Tait with parameters from the database.

PARAMETER DESCRIPTION
name

Polymer code name.

TYPE: str

Source code in src/polykin/properties/pvt/tait.py
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@classmethod
def from_database(cls, name: str) -> Tait | None:
    r"""Construct `Tait` with parameters from the database.

    Parameters
    ----------
    name : str
        Polymer code name.
    """
    table = load_PVT_parameters(method=cls.__name__)
    try:
        mask = table.index == name
        parameters = table[mask].iloc[0, :].to_dict()
        return cls(**parameters, name=name)
    except IndexError:
        print(
            f"Error: '{name}' does not exist in polymer database.\n"
            f"Valid names are: {table.index.to_list()}"
        )

get_database classmethod ¤

get_database() -> pd.DataFrame

Get database with parameters for the Tait equation.

Parameters from Table 3B-1 (p. 41) of Danner and High (2010).

References

  • Danner, Ronald P., and Martin S. High. Handbook of polymer solution thermodynamics. John Wiley & Sons, 2010, p. 41.
Source code in src/polykin/properties/pvt/tait.py
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@classmethod
def get_database(cls) -> pd.DataFrame:
    r"""Get database with parameters for the Tait equation.

    Parameters from Table 3B-1 (p. 41) of Danner and High (2010).

    **References**

    *  Danner, Ronald P., and Martin S. High. Handbook of polymer
        solution thermodynamics. John Wiley & Sons, 2010, p. 41.
    """
    return load_PVT_parameters(method=cls.__name__)

kappa ¤

kappa(
    T: float | FloatArray, P: float | FloatArray
) -> float | FloatArray

Calculate the isothermal compressibility coefficient, \(\kappa\).

\[ \kappa \equiv -\frac{1}{\hat{v}} \left( \frac{\partial \hat{v}}{\partial P} \right)_{T} \]
PARAMETER DESCRIPTION
T

Temperature [K].

TYPE: float | FloatArray

P

Pressure [Pa].

TYPE: float | FloatArray

RETURNS DESCRIPTION
float | FloatArray

Isothermal compressibility coefficient, \(\kappa\) [Pa⁻¹].

Source code in src/polykin/properties/pvt/tait.py
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def kappa(
    self,
    T: float | FloatArray,
    P: float | FloatArray,
) -> float | FloatArray:
    r"""Calculate the isothermal compressibility coefficient, $\kappa$.

    $$ \kappa \equiv
        -\frac{1}{\hat{v}}
        \left( \frac{\partial \hat{v}}{\partial P} \right)_{T} $$

    Parameters
    ----------
    T : float | FloatArray
        Temperature [K].
    P : float | FloatArray
        Pressure [Pa].

    Returns
    -------
    float | FloatArray
        Isothermal compressibility coefficient, $\kappa$ [Pa⁻¹].
    """
    B = self._B(T)
    return (self._C / (P + B)) / (1 - self._C * ln(1 + P / B))

vs ¤

vs(
    T: float | FloatVectorLike,
    P: float | FloatVectorLike,
    Tunit: Literal["C", "K"] = "K",
    Punit: Literal["bar", "MPa", "Pa"] = "Pa",
) -> float | FloatArray

Evaluate the specific volume, \(\hat{v}\), at given temperature and pressure, including unit conversion and range check.

PARAMETER DESCRIPTION
T

Temperature [Tunit].

TYPE: float | FloatArrayLike

P

Pressure [Punit].

TYPE: float | FloatArrayLike

Tunit

Temperature unit.

TYPE: Literal['C', 'K'] DEFAULT: 'K'

Punit

Pressure unit.

TYPE: Literal['bar', 'MPa', 'Pa'] DEFAULT: 'Pa'

RETURNS DESCRIPTION
float | FloatArray

Specific volume [m³/kg].

Source code in src/polykin/properties/pvt/tait.py
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def vs(
    self,
    T: float | FloatVectorLike,
    P: float | FloatVectorLike,
    Tunit: Literal["C", "K"] = "K",
    Punit: Literal["bar", "MPa", "Pa"] = "Pa",
) -> float | FloatArray:
    r"""Evaluate the specific volume, $\hat{v}$, at given temperature and
    pressure, including unit conversion and range check.

    Parameters
    ----------
    T : float | FloatArrayLike
        Temperature [`Tunit`].
    P : float | FloatArrayLike
        Pressure [`Punit`].
    Tunit : Literal['C', 'K']
        Temperature unit.
    Punit : Literal['bar', 'MPa', 'Pa']
        Pressure unit.

    Returns
    -------
    float | FloatArray
        Specific volume [m³/kg].
    """
    TK = convert_check_temperature(T, Tunit, self.Trange)
    Pa = convert_check_pressure(P, Punit, self.Prange)
    return self.eval(TK, Pa)

Parameter databank¤

Polyme A0 A1 A2 B0 B1 Tmin Tmax Pmin Pmax
BR 1.0969E-03 7.6789E-07 -2.2216E-10 1.7596E+08 4.3355E-03 277 328 1.00E+05 2.83E+08 nan
HDPE 1.1567E-03 6.2888E-07 1.1268E-09 1.7867E+08 4.7254E-03 415 472 1.00E+05 2.00E+08 nan
HMDS 1.2727E-03 1.6849E-06 4.3376E-09 5.8910E+07 1.1203E-02 298 343 0.00E+00 9.00E+08 nan
i-PB 1.1561E-03 6.1015E-07 8.3234E-10 1.8382E+08 4.7833E-03 407 514 0.00E+00 1.96E+08 nan
i-PMMA 7.9770E-04 5.5274E-07 -1.4503E-10 2.9210E+08 4.1960E-03 328 463 1.00E+05 2.00E+08 nan
i-PP 1.2033E-03 4.8182E-07 7.7589E-10 1.4236E+08 4.0184E-03 447 571 0.00E+00 1.96E+08 nan
LDPE 1.1004E-03 1.4557E-06 -1.5749E-09 1.7598E+08 4.6677E-03 398 471 1.00E+05 2.00E+08 nan
LLDPE 1.1105E-03 1.2489E-06 -4.0642E-10 1.7255E+08 4.4256E-03 420 473 1.00E+05 2.00E+08 nan
PA 7.8153E-04 3.6134E-07 2.7519E-10 3.4019E+08 3.8021E-03 455 588 0.00E+00 1.77E+08 nan
PBMA 9.3282E-04 5.7856E-07 5.7343E-10 2.2569E+08 5.3116E-03 295 473 1.00E+05 2.00E+08 nan
PC 7.9165E-04 4.4201E-07 2.8583E-10 3.1268E+08 3.9728E-03 430 610 0.00E+00 1.77E+08 nan
PCHMA 8.7410E-04 4.9035E-07 3.2707E-10 3.0545E+08 5.5030E-03 383 472 1.00E+05 2.00E+08 nan
PDMS 1.0122E-03 7.7266E-07 1.9944E-09 8.7746E+07 6.2560E-03 298 343 0.00E+00 1.00E+08 nan
PDMS3 1.0736E-03 1.2837E-06 1.4565E-10 7.3947E+07 8.0773E-03 298 343 0.00E+00 9.00E+08 nan
PDMS10 1.0536E-03 1.1041E-06 4.6289E-10 8.1208E+07 7.1257E-03 298 343 0.00E+00 9.00E+08 nan
PDMS20 1.0271E-03 1.1054E-06 -2.7259E-10 8.5511E+07 6.7944E-03 298 343 0.00E+00 9.00E+08 nan
PDMS100 1.0095E-03 1.0662E-06 -3.6476E-10 8.8352E+07 6.3228E-03 298 343 0.00E+00 9.00E+08 nan
PDMS350 1.0056E-03 1.0003E-06 1.2039E-11 9.0488E+07 6.4221E-03 298 343 0.00E+00 9.00E+08 nan
PDMS1000 1.0076E-03 9.1603E-07 8.2159E-10 8.9137E+07 6.3938E-03 298 343 0.00E+00 9.00E+08 nan
PHENOXY 8.3796E-04 3.6449E-07 5.2933E-10 3.5434E+08 4.3649E-03 349 574 0.00E+00 1.77E+08 nan
PIB 1.0890E-03 2.5554E-07 2.2682E-09 1.9410E+08 3.9995E-03 326 383 0.00E+00 1.00E+08 nan
PMMA 8.2396E-04 3.0490E-07 7.0201E-10 2.9803E+08 4.3789E-03 387 432 1.00E+05 2.00E+08 nan
PMP 1.2078E-03 5.1461E-07 9.7366E-10 1.4978E+08 4.6302E-03 514 592 0.00E+00 1.96E+08 nan
POM 8.3198E-04 2.7550E-07 2.2000E-09 3.1030E+08 4.4652E-03 462 492 0.00E+00 1.96E+08 nan
PoMS 9.3905E-04 5.1288E-07 5.9157E-11 2.4690E+08 3.6633E-03 413 471 1.00E+05 1.80E+08 nan
PS 9.3805E-04 3.3086E-07 6.6910E-10 2.5001E+08 4.1815E-03 389 469 1.00E+05 2.00E+08 nan
PTFE 4.6867E-04 1.1542E-07 1.1931E-09 4.0910E+08 9.2556E-03 604 646 0.00E+00 3.92E+08 nan
PVAC 8.2832E-04 4.7205E-07 1.1364E-09 1.8825E+08 3.8774E-03 337 393 0.00E+00 1.00E+08 nan

Examples¤

Estimate the PVT properties of PMMA.

from polykin.properties.pvt import Tait

# Parameters from Handbook Polymer Solution Thermodynamics, p.39 
m = Tait(
    A0=8.2396e-4,
    A1=3.0490e-7,
    A2=7.0201e-10,
    B0=2.9803e8,
    B1=4.3789e-3,
    Tmin=387.15,
    Tmax=432.15,
    Pmin=0.1e6,
    Pmax=200e6,
    name="PMMA"
    )

print(m.vs(127., 1500, Tunit='C', Punit='bar'))
print(m.beta(400., 1.5e8))
print(m.kappa(400., 1.5e8))
0.0008247751539051464
0.00035883613484047545
2.95109155017507e-10
from polykin.properties.pvt import Tait

# Parameters retrieved from internal databank 
m = Tait.from_database("PMMA")

print(m.vs(127., 1500, Tunit='C', Punit='bar'))
print(m.beta(400., 1.5e8))
print(m.kappa(400., 1.5e8))
0.0008247751539051464
0.00035883613484047545
2.95109155017507e-10