ThermoPack 2.1.0
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The thermo class, found in addon/pycThermopack/thermopack/thermo.py, is the core of the ThermoPack Python interface. All equation of state classes inherit from thermo. This is the class that contains the interface to all practical calculations that can be done from the python-side of ThermoPack. Derived classes only implement specific functions for parameter handling etc.

Table of contents

TV-property interfaces

Computing properties as a function of temperature and volume. Derivatives returned by methods in this section are computed as functions of (T, V, n).

Table of contents

chemical_potential_tv(self, temp, volume, n, dmudt=None, dmudv=None, dmudn=None, property_flag='IR')

Calculate chemical potential given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dmudt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dmudv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dmudn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

         

Returns:

     float:

          Chemical potential (J/mol)

          Optionally chemical potential differentials

         

enthalpy_tv(self, temp, volume, n, dhdt=None, dhdv=None, dhdn=None, property_flag='IR')

Calculate enthalpy given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dhdt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dhdv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dhdn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

         

Returns:

     float:

          Enthalpy (J)

          Optionally enthalpy differentials

         

entropy_tv(self, temp, volume, n, dsdt=None, dsdv=None, dsdn=None, property_flag='IR')

Calculate entropy given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dsdt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dsdv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dsdn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

         

Returns:

     float:

          Entropy (J/K)

          Optionally entropy differentials

         

fugacity_tv(self, temp, volume, n, dlnphidt=None, dlnphidv=None, dlnphidn=None)

Calculate natural logarithm of fugacity given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dlnphidt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dlnphidv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dlnphidn (No type, optional):

          Flag to activate calculation. Defaults to None.

         

Returns:

     ndarry:

          Natural logarithm of fugacity

          Optionally differentials

         

helmholtz_tv(self, temp, volume, n, dadt=None, dadv=None, dadn=None, property_flag='IR')

Calculate Helmholtz energy given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dadt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dadv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dadn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

Returns:

     float:

          Helmholtz energy (J)

          Optionally energy differentials

         

internal_energy_tv(self, temp, volume, n, dedt=None, dedv=None, dedn=None, property_flag='IR')

Calculate internal energy given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dedt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dedv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dedn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (str, optional):

          Calculate residual (‘R’), ideal (‘I’) or total (‘IR’) internal energy. Defaults to ‘IR’.

         

Returns:

     float:

          Energy (J)

          Optionally energy differentials

         

pressure_tv(self, temp, volume, n, dpdt=None, dpdv=None, dpdn=None, property_flag='IR')

Calculate pressure given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dpdt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dpdv (No type, optional):

          Flag to activate calculation. Defaults to None.

     dpdn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (str, optional):

          Calculate residual (‘R’), ideal (‘I’) or total (‘IR’) pressure. Defaults to ‘IR’.

         

Returns:

     float:

          Pressure (Pa)

          Optionally pressure differentials

         

speed_of_sound_tv(self, temp, volume, n)

Calculate speed of sound for single phase fluid

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

         

Returns:

     float:

          Speed of sound (m/s)

         

Tp-property interfaces

Computing properties as a function of temperature and pressure. Derivatives returned by methods in this section are computed as functions of (T, p, n).

Table of contents

enthalpy(self, temp, press, x, phase, dhdt=None, dhdp=None, dhdn=None, residual=False)

Calculate specific single-phase enthalpy Note that the order of the output match the default order of input for the differentials. Note further that dhdt, dhdp and dhdn only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Molar composition

     phase (int):

          Calculate root for specified phase

     dhdt (logical, optional):

          Calculate enthalpy differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dhdp (logical, optional):

          Calculate enthalpy differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dhdn (logical, optional):

          Calculate enthalpy differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

     residual (logical, optional):

          Calculate residual enthalpy. Defaults to False.

         

Returns:

     float:

          Specific enthalpy (J/mol), and optionally differentials

         

entropy(self, temp, press, x, phase, dsdt=None, dsdp=None, dsdn=None, residual=False)

Calculate specific single-phase entropy Note that the order of the output match the default order of input for the differentials. Note further that dsdt, dhsp and dsdn only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Molar composition

     phase (int):

          Calculate root for specified phase

     dsdt (logical, optional):

          Calculate entropy differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dsdp (logical, optional):

          Calculate entropy differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dsdn (logical, optional):

          Calculate entropy differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

     residual (logical, optional):

          Calculate residual entropy. Defaults to False.

         

Returns:

     float:

          Specific entropy (J/mol/K), and optionally differentials

         

idealenthalpysingle(self, temp, j, dhdt=None)

Calculate specific ideal enthalpy Note that the order of the output match the default order of input for the differentials. Note further that dhdt only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     j (int):

          Component index (FORTRAN)

     dhdt (logical, optional):

          Calculate ideal enthalpy differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

         

Returns:

     float:

          Specific ideal enthalpy (J/mol), and optionally differentials

         

idealentropysingle(self, temp, press, j, dsdt=None, dsdp=None)

Calculate specific ideal entropy Note that the order of the output match the default order of input for the differentials. Note further that dhdt, and dhdp only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     j (int):

          Component index (FORTRAN)

     dsdt (logical, optional):

          Calculate ideal entropy differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dsdp (logical, optional):

          Calculate ideal entropy differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

         

Returns:

     float:

          Specific ideal entropy (J/mol/K), and optionally differentials

         

specific_volume(self, temp, press, x, phase, dvdt=None, dvdp=None, dvdn=None)

Calculate single-phase specific volume Note that the order of the output match the default order of input for the differentials. Note further that dvdt, dvdp and dvdn only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Molar composition

     phase (int):

          Calculate root for specified phase

     dvdt (logical, optional):

          Calculate molar volume differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dvdp (logical, optional):

          Calculate molar volume differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dvdn (logical, optional):

          Calculate molar volume differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

         

Returns:

     float:

          Specific volume (m3/mol), and optionally differentials

         

speed_of_sound(self, temp, press, x, y, z, betaV, betaL, phase)

Calculate speed of sound for single phase or two phase mixture assuming mechanical, thermal and chemical equilibrium.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Liquid molar composition

     y (array_like):

          Gas molar composition

     z (array_like):

          Overall molar composition

     betaV (float):

          Molar gas phase fraction

     betaL (float):

          Molar liquid phase fraction

     phase (int):

          Calculate root for specified phase

         

Returns:

     float:

          Speed of sound (m/s)

         

thermo(self, temp, press, x, phase, dlnfugdt=None, dlnfugdp=None, dlnfugdn=None, ophase=None, v=None)

Calculate logarithm of fugacity coefficient given composition, temperature and pressure. Note that the order of the output match the default order of input for the differentials. Note further that dlnfugdt, dlnfugdp, dlnfugdn and ophase only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Molar composition (.)

     phase (int):

          Calculate root for specified phase

     dlnfugdt (logical, optional):

          Calculate fugacity coefficient differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dlnfugdp (logical, optional):

          Calculate fugacity coefficient differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dlnfugdn (logical, optional):

          Calculate fugacity coefficient differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

     ophase (int, optional):

          Phase flag. Only set when phase=MINGIBBSPH.

     v (float, optional):

          Specific volume (m3/mol)

Returns:

     ndarray:

          fugacity coefficient (-), and optionally differentials

         

zfac(self, temp, press, x, phase, dzdt=None, dzdp=None, dzdn=None)

Calculate single-phase compressibility Note that the order of the output match the default order of input for the differentials. Note further that dzdt, dzdp and dzdn only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     x (array_like):

          Molar composition

     phase (int):

          Calculate root for specified phase

     dzdt (logical, optional):

          Calculate compressibility differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dzdp (logical, optional):

          Calculate compressibility differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dzdn (logical, optional):

          Calculate compressibility differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

         

Returns:

     float:

          Compressibility (-), and optionally differentials

         

TVp-property interfaces

Computing properties given Temperature, volume and mole numbers, but evaluate derivatives as functions of (T, p, n). See Advanced Usage => The different property interfaces for further explanation.

Table of contents

enthalpy_tvp(self, temp, volume, n, dhdt=None, dhdp=None, dhdn=None, property_flag='IR')

Calculate enthalpy given temperature, volume and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dhdt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dhdp (No type, optional):

          Flag to activate calculation. Defaults to None.

     dhdn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

         

Returns:

     float:

          Enthalpy (J)

          Optionally enthalpy differentials

         

entropy_tvp(self, temp, volume, n, dsdt=None, dsdp=None, dsdn=None, property_flag='IR')

Calculate entropy given temperature, pressure and mol numbers.

Args:

     temp (float):

          Temperature (K)

     volume (float):

          Volume (m3)

     n (array_like):

          Mol numbers (mol)

     dsdt (No type, optional):

          Flag to activate calculation. Defaults to None.

     dsdp (No type, optional):

          Flag to activate calculation. Defaults to None.

     dsdn (No type, optional):

          Flag to activate calculation. Defaults to None.

     property_flag (integer, optional):

          Calculate residual (R) and/or ideal (I) entropy. Defaults to IR.

         

Returns:

     float:

          Entropy (J/K)

          Optionally entropy differentials

         

thermo_tvp(self, temp, v, n, phase, dlnfugdt=None, dlnfugdp=None, dlnfugdn=None)

Calculate logarithm of fugacity coefficient given molar numbers, temperature and pressure. Note that the order of the output match the default order of input for the differentials. Note further that dlnfugdt, dlnfugdp, dlnfugdn and ophase only are flags to enable calculation.

Args:

     temp (float):

          Temperature (K)

     v (float):

          Volume (m3)

     n (array_like):

          Molar numbers (mol)

     dlnfugdt (logical, optional):

          Calculate fugacity coefficient differentials with respect to temperature while pressure and composition are held constant. Defaults to None.

     dlnfugdp (logical, optional):

          Calculate fugacity coefficient differentials with respect to pressure while temperature and composition are held constant. Defaults to None.

     dlnfugdn (logical, optional):

          Calculate fugacity coefficient differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None.

Returns:

     ndarray:

          fugacity coefficient (-), and optionally differentials

         

Other property interfaces

Property interfaces in other variables than $TV$ or $Tp$, for example computing density given $\mu - T$.

Table of contents

density_lnf_t(self, temp, lnf, rho_initial)

Solve densities (lnf=lnf(T,rho)) given temperature and fugcaity coefficients.

Args:

     temp (float):

          Temperature (K)

     lnf (array_like):

          Logaritm of fugacity coefficients.

     rho_initial (array_like):

          Initial guess for component densities (mol/m3).

         

Returns:

     rho (array_like):

          Array of component densities (mol/m3).

         

density_mu_t(self, temp, mu, rho_initial)

Solve for densities (mu=mu(T,rho)) given temperature and chemical potential.

Args:

     temp (float):

          Temperature (K)

     mu (array_like):

          Flag to activate calculation.

     rho_initial (array_like):

          Initial guess for component densities (mol/m3).

         

Returns:

     rho (array_like):

          Array of component densities (mol/m3).

         

Flash interfaces

Methods for flash calculations.

Table of contents

guess_phase(self, temp, press, z)

If only one root exsist for the equation of state the phase type can be determined from either the psedo-critical volume or a volume ratio to the co-volume

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

         

Returns:

     int:

          Phase int (VAPPH or LIQPH)

         

set_ph_tolerance(self, tol)

Set tolerance of isobaric-isentalpic (PH) flash

Args:

     tol (float):

          Tolerance

         

two_phase_phflash(self, press, z, enthalpy, temp=None)

Do isenthalpic-isobaric (HP) flash

Args:

     press (float):

          Pressure (Pa)

     z (array_like):

          Overall molar composition

     enthalpy (float):

          Specific enthalpy (J/mol)

     temp (float, optional):

          Initial guess for temperature (K)

         

Returns:

     tuple :

          (Temperature, x, y, betaV, betaL, phase)

         

two_phase_psflash(self, press, z, entropy, temp=None)

Do isentropic-isobaric (SP) flash

Args:

     press (float):

          Pressure (Pa)

     z (array_like):

          Overall molar composition

     entropy (float):

          Specific entropy (J/mol/K)

     temp (float, optional):

          Initial guess for temperature (K)

         

Returns:

     tuple :

          (Temperature, x, y, betaV, betaL, phase)

         

two_phase_tpflash(self, temp, press, z)

Do isothermal-isobaric (TP) flash

Args:

     temp (float):

          Temperature (K)

     press (float):

          Pressure (Pa)

     z (array_like):

          Overall molar composition

         

Returns:

     tuple :

          (x, y, betaV, betaL, phase)

         

two_phase_uvflash(self, z, specific_energy, specific_volume, temp=None, press=None)

Do isoenergetic-isochoric (UV) flash

Args:

     press (float):

          Pressure (Pa)

     z (array_like):

          Overall molar composition

     specific_energy (float):

          Specific energy (J/mol)

     specific_volume (float):

          Specific volume (m3/mol)

     temp (float, optional):

          Initial guess for temperature (K)

     press (float, optional):

          Initial guess for pressure (Pa)

         

Returns:

     tuple :

          (T, p, x, y, betaV, betaL, phase)

         

Saturation interfaces

Bubble- and dew point calculations and phase envelopes.

Table of contents

binary_triple_point_pressure(self, temp, maximum_pressure=15000000.0, minimum_pressure=10000.0)

Calculate triple point for binary mixture at specified temperature

Args:

     temp (float):

          Temperature (K)

     maximum_pressure (float, optional):

          Exit on maximum pressure (Pa). Defaults to 1.5e7.

     minimum_pressure (float, optional):

          Exit on minimum pressure (Pa). Defaults to 1.0e4.

         

Returns:

     has_triple_point (boolean):

          Does the mixture have a triple point?

     x (np.ndarray):

          Liquid 1 composition

     y (np.ndarray):

          Gas composition

     w (np.ndarray):

          Liquid 2 composition

     P (float):

          Pressure (Pa)

         

bubble_pressure(self, temp, z)

Calculate bubble pressure given temperature and composition

Args:

     temp (float):

          Temperature (K)

     z (array_like):

          Composition (-)

         

Raises:

     Exception:

          Faild to calculate

         

Returns:

     float:

          Pressure (Pa)

     ndarray:

          Incipient phase composition

         

bubble_temperature(self, press, z)

Calculate bubble temperature given pressure and composition

Args:

     press (float):

          Pressure (Pa)

     z (array_like):

          Composition (-)

         

Raises:

     Exception:

          Faild to calculate

         

Returns:

     float:

          Temperature (K)

     ndarray:

          Incipient phase composition

         

dew_pressure(self, temp, z)

Calculate dew pressure given temperature and composition

Args:

     temp (float):

          Temperature (K)

     z (float):

          Composition (-)

         

Raises:

     Exception:

          Not able to solve for dew point

         

Returns:

     float :

          Pressure (Pa)

     ndarray :

          Incipient phase composition (-)

         

dew_temperature(self, press, z)

Calculate dew temperature given pressure and composition

Args:

     press (float):

          Pressure (Pa)

     z (float):

          Composition (-)

         

Raises:

     Exception:

          Not able to solve for dew point

         

Returns:

     float :

          Temperature (K)

     ndarray :

          Incipient phase composition (-)

         

get_binary_pxy(self, temp, maximum_pressure=15000000.0, minimum_pressure=100000.0, maximum_dz=0.003, maximum_dlns=0.01)

Calculate binary three phase envelope

Args:

     temp (float):

          Temperature (K)

     maximum_pressure (float, optional):

          Exit on maximum pressure (Pa). Defaults to 1.5e7.

     minimum_pressure (float, optional):

          Exit on minimum pressure (Pa). Defaults to 1.0e5.

     maximum_dz (float, optional):

          Maximum composition step. Defaults to 0.003.

     maximum_dlns (float, optional):

          Maximum step in most sensitive envelope variable (the specification variable), see doc/memo/binaryxy for details on usage. Defaults to 0.01.

         

Returns:

     tuple of arrays:

          LLE, L1VE, L2VE

         

     LLE :

          Liquid 1 - Liquid 2 Equilibrium

          LLE[0] -> Liquid 1 composition (mole fraction of component 1)

          LLE[1] -> Liquid 2 composition (mole fraction of component 1)

          LLE[2] -> Pressure [Pa]

     L1VE :

          Liquid 1 - Vapour Equilibrium

          L1VE[0] -> Bubble line composition (mole fraction of component 1)

          L1VE[1] -> Dew line composition (mole fraction of component 1)

          L1VE[2] -> Pressure [Pa]

     L2VE :

          Liquid 2 - Vapour Equilibrium

          L2VE[0] -> Bubble line composition (mole fraction of component 1)

          L2VE[1] -> Dew line composition (mole fraction of component 1)

          L2VE[2] -> Pressure [Pa]

         

          If one or more of the equilibria are not found the corresponding tuple is (None, None, None)

         

get_bp_term(self, i_term)

Get error description for binary plot error

Args:

     i_term (int):

          binary plot error identifyer

         

Returns:

     str:

          Error message

         

get_envelope_twophase(self, initial_pressure, z, maximum_pressure=15000000.0, minimum_temperature=None, step_size_factor=1.0, step_size=None, calc_v=False, initial_temperature=None)

Get the phase-envelope at a given composition

Args:

     initial_pressure (float):

          Start mapping form dew point at initial pressure (Pa).

     z (array_like):

          Composition (-)

     maximum_pressure (float , optional):

          Exit on maximum pressure (Pa). Defaults to 1.5e7.

     minimum_temperature (float , optional):

          Exit on minimum pressure (Pa). Defaults to None.

     step_size_factor (float , optional):

          Scale default step size for envelope trace. Defaults to 1.0. Reducing step_size_factor will give a denser grid.

     step_size (float , optional):

          Set maximum step size for envelope trace. Overrides step_size_factor. Defaults to None.

     calc_v (bool, optional):

          Calculate specific volume of saturated phase? Defaults to False

     initial_temperature (bool, optional):

          Start mapping form dew point at initial temperature.

          Overrides initial pressure. Defaults to None (K).

Returns:

     ndarray:

          Temperature values (K)

     ndarray:

          Pressure values (Pa)

     ndarray (optional, if calc_v=True):

          Specific volume (m3/mol)

         

get_pure_fluid_saturation_curve(self, initial_pressure, initial_temperature=None, i=None, max_delta_press=20000.0, nmax=100, log_linear_grid=False)

Get the pure fluid saturation line

     To start mapping from and initial temperature, use:

         

          get_pure_fluid_saturation_curve(None, initial_temperature=)

         

Args:

     initial_pressure (float):

          Start mapping form dew point at initial pressure (Pa).

     initial_temperature (float, optional):

          Start mapping form dew point at initial temperature (K). Default None.

     i (int, optional):

          FORTRAN component index. Default None. Must be given if self.nc > 1.

     max_delta_press (float , optional):

          Maximum delta pressure between points (Pa). Defaults to 0.2e5.

     nmax (int, optional):

          Maximum number of points on envelope. Defaults to 100.

     log_linear_grid (logical, optional):

          Use log-linear grid?. Defaults to False.

         

Returns:

     ndarray:

          Temperature values (K)

     ndarray:

          Pressure values (Pa)

     ndarray:

          Specific liquid volume (m3/mol)

     ndarray:

          Specific gas volume (m3/mol)

         

global_binary_plot(self, maximum_pressure=15000000.0, minimum_pressure=100000.0, minimum_temperature=150.0, maximum_temperature=500.0, include_azeotropes=False)

Calculate global binary phase envelope

Args:

     maximum_pressure (float, optional):

          Exit on maximum pressure (Pa). Defaults to 1.5e7.

     minimum_pressure (float, optional):

          Exit on minimum pressure (Pa). Defaults to 1.0e5.

     minimum_temperature (float, optional):

          Terminate phase line traceing at minimum temperature. Defaults to 150.0 K.

     maximum_temperature (float, optional):

          Terminate phase line traceing at maximum temperature. Defaults to 500.0 K.

     include_azeotropes (bool, optional):

          Include azeotropic lines. Defaults to False.

         

Returns:

          tuple of arrays

         

melting_pressure_correlation(self, i, maximum_temperature=None, nmax=100, scale_to_eos=True)

Calculate melting line form correlation

Args:

     i (int):

          component FORTRAN index (first index is 1)

     maximum_temperature (float, optional):

          Get values up to maximum_temperature. Defaults to correlation limit.

     nmax (int):

          Number of points in equidistant grid. Defaults to 100.

     scale_to_eos (bool, optional):

          Scale pressures to match triple point pressure? Defaults to True

         

Returns:

     T_melt (ndarray):

          Melting temperature (K)

     p_melt (ndarray):

          Melting pressure (Pa)

         

solid_envelope_plot(self, initial_pressure, z, maximum_pressure=15000000.0, minimum_temperature=170.0, calc_esv=False)

Calculate phase envelope including solid lines

Args:

     initial_pressure (float):

          Start mapping from initial pressure (Pa).

     z (array_like):

          Composition (-)

     maximum_pressure (float , optional):

          Exit on maximum pressure (Pa). Defaults to 1.5e7.

     calc_esv (bool, optional):

          Calculate specific volume of saturated phase? Defaults to False

         

Returns:

          tuple of arrays

         

sublimation_pressure_correlation(self, i, minimum_temperature=None, nmax=100, scale_to_eos=True)

Calculate melting line form correlation

Args:

     i (int):

          component FORTRAN index (first index is 1)

     minimum_temperature (float, optional):

          Get values from minimum_temperature. Defaults to correlation limit.

     nmax (int):

          Number of points in equidistant grid. Defaults to 100.

     scale_to_eos (bool, optional):

          Scale pressures to match triple point pressure? Defaults to True

         

Returns:

     T_subl (ndarray):

          Sublimation temperature (K)

     p_subl (ndarray):

          Sublimation pressure (Pa)

         

Isolines

Computing isolines.

Table of contents

get_isenthalp(self, enthalpy, z, minimum_pressure=100000.0, maximum_pressure=15000000.0, minimum_temperature=200.0, maximum_temperature=500.0, nmax=100)

Get isenthalpic line at specified enthalpy. Use as T, p, v, s = get_isenthalp(h, z), where (T, p, v, s) is the temperature, pressure, specific volume and specific entropy along the isenthalp with specific enthalpy h and molar composition z.

Args:

     enthalpy (float):

          Enthalpy (J/mol)

     z (array_like):

          Composition (-)

     minimum_pressure (float, optional):

          Minimum pressure. Defaults to 1.0e5. (Pa)

     maximum_pressure (float, optional):

          Maximum pressure. Defaults to 1.5e7. (Pa)

     minimum_temperature (float, optional):

          Minimum temperature. Defaults to 200.0. (K)

     maximum_temperature (float, optional):

          Maximum temperature. Defaults to 500.0. (K)

     nmax (int, optional):

          Maximum number of points on isenthalp. Defaults to 100.

         

Returns:

     (tuple of arrays) :

          Corresponding to (temperature, pressure, specific volume, specific entropy) along the

          isenthalp.

         

get_isentrope(self, entropy, z, minimum_pressure=100000.0, maximum_pressure=15000000.0, minimum_temperature=200.0, maximum_temperature=500.0, nmax=100)

Get isentrope at specified entropy. Use as T, p, v, h = get_isenthalp(s, z), where (T, p, v, h) is the temperature, pressure, specific volume and specific enthalpy along the isentrope with specific entropy s and molar composition z.

Args:

     entropy (float):

          Entropy (J/mol/K)

     z (array_like):

          Composition (-)

     minimum_pressure (float, optional):

          Minimum pressure. Defaults to 1.0e5. (Pa)

     maximum_pressure (float, optional):

          Maximum pressure. Defaults to 1.5e7. (Pa)

     minimum_temperature (float, optional):

          Minimum temperature. Defaults to 200.0. (K)

     maximum_temperature (float, optional):

          Maximum temperature. Defaults to 500.0. (K)

     nmax (int, optional):

          Maximum number of points on isentrope. Defaults to 100.

         

Returns:

     (tuple of arrays) :

          Corresponding to (temperature, pressure, specific volume, specific enthalpy) along the

          isentrope.

         

get_isobar(self, press, z, minimum_temperature=200.0, maximum_temperature=500.0, nmax=100)

Get isobar at specified pressure. Use as T, v, s, h = get_isobar(p, z), where (T, v, s, h) is the temperature, specific volume, specific entropy and specific enthalpy along the isobar with pressure p and molar composition z.

Args:

     press (float):

          Pressure (Pa)

     z (array_like):

          Composition (-)

     minimum_temperature (float, optional):

          Minimum temperature. Defaults to 200.0. (K)

     maximum_temperature (float, optional):

          Maximum temperature. Defaults to 500.0. (K)

     nmax (int, optional):

          Maximum number of points on iso-bar. Defaults to 100.

         

Returns:

     (tuple of arrays) :

          Corresponding to (temperature, specific volume, specific entropy, specific enthalpy)

          along the isobar.

         

get_isotherm(self, temp, z, minimum_pressure=100000.0, maximum_pressure=15000000.0, nmax=100)

Get iso-therm at specified temperature

Args:

     temp (float):

          Temperature (K)

     z (array_like):

          Composition (-)

     minimum_pressure (float, optional):

          Map to minimum pressure. Defaults to 1.0e5. (Pa)

     maximum_pressure (float, optional):

          Map to maximum pressure. Defaults to 1.5e7. (Pa)

     nmax (int, optional):

          Maximum number of points on iso-therm. Defaults to 100.

         

Returns:

          Multiple numpy arrays.

         

Stability interfaces

Critical point solver.

Table of contents

critical(self, n, temp=0.0, v=0.0, tol=1e-07, v_min=None)

Calculate critical point in variables T and V

Args:

     n (array_like):

          Mol numbers (mol)

     temp (float, optional):

          Initial guess for temperature (K). Defaults to 0.0.

     v (float, optional):

          Initial guess for volume (m3/mol). Defaults to 0.0.

     tol (float, optional):

          Error tolerance (-). Defaults to 1.0e-8.

     v_min (float, optional):

          Minimum volume for search (m3/mol). Defaults to None.

         

Raises:

     Exception:

          Failure to solve for critical point

         

Returns:

     float:

          Temperature (K)

     float:

          Volume (m3/mol)

     float:

          Pressure (Pa)

         

Virial interfaces

Retrieve various virial coefficients.

Table of contents

binary_third_virial_matrix(self, temp)

Calculate composition-independent virial coefficients C, defined as P = RTrho + Brho2 + C*rho3 + O(rho**4) as rho->0. Including cross coefficients Currently the code only support binary mixtures

Args:

     temp (float):

          Temperature (K)

         

Returns:

     ndarray:

          C - Third virial coefficient matrix (m6/mol2)

         

second_virial_matrix(self, temp)

Calculate composition-independent virial coefficients B, defined as P = RTrho + Brho2 + C*rho3 + O(rho**4) as rho->0. Including cross coefficients.

Args:

     temp (float):

          Temperature (K)

         

Returns:

     ndarray:

          B - Second virial coefficient matrix (m3/mol)

         

virial_coeffcients(self, temp, n)

Calculate (composition-dependent) virial coefficients B and C, defined as P/RT = rho + B*rho2 + C*rho3 + O(rho**4) as rho->0.

Args:

     temp (float):

          Temperature

     n (array_like):

          Mol numbers (mol)

         

Returns:

     float:

          B (m3/mol)

     float:

          C (m6/mol2)

         

Joule-Thompson interface

Joule-Thompson inversion curves.

Table of contents

joule_thompson_inversion(self, z, nmax=1000)

Calculate Joule-Thompson inversion curve

Args:

     z (array like):

          Compozition

     nmax (int):

          Array size

         

Returns:

     ndarray:

          temp - Temperature (K)

     ndarray:

          press - Pressure (Pa)

     ndarray:

          vol - Volume (m3/mol)

         

Utility methods

Methods for setting … and getting …

Table of contents

acentric_factor(self, i)

Get acentric factor of component i Args: i (int) component FORTRAN index returns: float: acentric factor

         

compmoleweight(self, comp)

Get component mole weight (g/mol)

Args:

     comp (int):

          Component FORTRAN index

         

Returns:

     float:

          Component mole weight (g/mol)

         

get_comp_name(self, index)

Get component name

Args:

     index (int):

          Component FORTRAN index

         

Returns:

     comp (str):

          Component name

         

get_ideal_enthalpy_reference_value(self, j)

Get specific ideal enthalpy reference value

Args:

     j (integer):

          Component index

         

Returns:

     float:

          Specific ideal enthalpy (J/mol)

         

get_ideal_entropy_reference_value(self, j)

Get specific ideal entropy reference value

Args:

     j (integer):

          Component index

         

Returns:

     float:

          Specific ideal entropy (J/mol/K)

         

get_phase_flags(self)

Get phase identifiers used by thermopack

Returns:

     int:

          Phase int identifiers

         

get_phase_type(self, i_phase)

Get phase type

Args:

     i_phase (int):

          Phase flag returned by thermopack

         

Returns:

     str:

          Phase type

         

get_pmax(self)

Get minimum pressure in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 100 MPa.

Args:

     press (float):

          Pressure (Pa)

         

get_pmin(self)

Get minimum pressure in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 10 Pa.

Args:

     press (float):

          Pressure (Pa)

         

get_tmax(self)

Get maximum temperature in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 999 K.

Returns:

     float:

          Temperature (K)

         

get_tmin(self)

Get minimum temperature in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 80 K.

Returns:

     float:

          Temperature (K)

         

getcompindex(self, comp)

Get component index

Args:

     comp (str):

          Component name

         

Returns:

     int:

          Component FORTRAN index

         

redefine_critical_parameters(self, silent=True, Tc_initials=None, vc_initials=None)

Recalculate critical properties of pure fluids

Args:

     silent (bool):

          Ignore warnings? Defaults to True

     Tc_initials (array_like):

          Initial value for pure fluid critical temperatures (K). Negative values will trigger use of SRK values from data base.

     vc_initials (array_like):

          Initial value for pure fluid critical volumes (m3/mol). Negative values will trigger use of SRK values from data base.

         

set_ideal_enthalpy_reference_value(self, j, h0)

Set specific ideal enthalpy reference value

Args:

     j (integer):

          Component index

     h0 (float):

          Ideal enthalpy reference (J/mol)

         

set_ideal_entropy_reference_value(self, j, s0)

Set specific ideal entropy reference value

Args:

     j (integer):

          Component index

     s0 (float):

          Ideal entropy reference (J/mol/K)

         

set_pmax(self, press)

Set minimum pressure in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 100 MPa.

Args:

     press (float):

          Pressure (Pa)

         

set_pmin(self, press)

Set minimum pressure in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 10 Pa.

Args:

     press (float):

          Pressure (Pa)

         

set_tmax(self, temp)

Set maximum temperature in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 999 K.

Args:

     temp (float):

          Temperature (K)

         

set_tmin(self, temp)

Set minimum temperature in Thermopack. Used to limit search domain for numerical solvers. Default value set on init is 80 K.

Args:

     temp (float):

          Temperature (K)

         

Internal methods

Methods for handling communication with the Fortran library.

Table of contents

__del__(self)

Delete FORTRAN memory allocated for this instance

         

__init__(self)

Load libthermopack.(so/dll) and initialize function pointers

         

activate(self)

Activate this instance of thermopack parameters for calculation

         

add_eos(self)

Allocate FORTRAN memory for this class instance

         

delete_eos(self)

de-allocate FORTRAN memory for this class instance

         

get_export_name(self, module, method)

Generate library export name based on module and method name

Args:

     module (str):

          Name of module

     method (str):

          Name of method

         

Returns:

     str:

          Library export name

         

get_model_id(self)

Get model identification

Returns:

     str:

          Eos name

         

init_peneloux_volume_translation(self, parameter_reference='Default')

Initialize Peneloux volume translations

Args:

     parameter_reference (str):

          String defining parameter set, Defaults to “Default”

         

init_solid(self, scomp)

Initialize pure solid

Args:

     scomp (str):

          Component name

         

init_thermo(self, eos, mixing, alpha, comps, nphases, liq_vap_discr_method=None, csp_eos=None, csp_ref_comp=None, kij_ref='Default', alpha_ref='Default', saft_ref='Default', b_exponent=None, TrendEosForCp=None, cptype=None, silent=None)

Initialize thermopack

Args:

     eos (str):

          Equation of state

     mixing (str):

          Mixture model for cubic eos

     alpha (str):

          Alpha formulations for cubic EOS

     comps (string):

          Comma separated list of components

     nphases (int):

          Maximum number of phases considered during multi-phase flash calculations

     liq_vap_discr_method (int, optional):

          Method to discriminate between liquid and vapor in case of an undefined single phase. Defaults to None.

     csp_eos (str, optional):

          Corresponding state equation. Defaults to None.

     csp_ref_comp (str, optional):

          CSP reference component. Defaults to None.

     kij_ref (str, optional):

          Data set identifiers. Defaults to “Default”.

     alpha_ref (str, optional):

          Data set identifiers. Defaults to “Default”.

     saft_ref (str, optional):

          Data set identifiers. Defaults to “Default”.

     b_exponent (float, optional):

          Exponent used in co-volume mixing. Defaults to None.

     TrendEosForCp (str, optional):

          Option to init trend for ideal gas properties. Defaults to None.

     cptype (int array, optional):

          Equation type number for Cp. Defaults to None.

     silent (bool, optional):

          Suppress messages during init?. Defaults to None.