phasepy.component¶

phasepy.component object stores pure component information needed for equilibria and interfacial properties computation. A component can be created as follows:

>>> from phasepy import component
>>> water = component(name='water', Tc=647.13, Pc=220.55, Zc=0.229, Vc=55.948, w=0.344861,
                      Ant=[11.64785144, 3797.41566067, -46.77830444],
                      GC={'H2O':1})

Besides storing pure component data, the class incorporates basics methods for e.g. saturation pressure evaluation using Antoine equation, and liquid volume estimation with Rackett equation.

>>> water.psat(T=373.0) # vapor saturation pressure [bar]
1.0072796747419537
>>> water.vlrackett(T=310.0) # liquid molar volume [cm3/mol]
16.46025809309672

Warning

User is required to supply the necessary parameters for methods

class component(name='None', Tc=0, Pc=0, Zc=0, Vc=0, w=0, c=0, cii=0, ksv=[0, 0], Ant=[0, 0, 0], GC=None, Mw=1.0, ri=0.0, qi=0.0, alpha_params=0.0, dHf=0.0, Tf=0.0, ms=1, sigma=0, eps=0, lambda_r=12.0, lambda_a=6.0, eAB=0.0, rcAB=1.0, rdAB=0.4, sites=[0, 0, 0])[source]¶

Object class for storing pure component information.

Parameters:

name (str) – Name of the component
Tc (float) – Critical temperature [K]
Pc (float) – Critical pressure [bar]
Zc (float) – Critical compressibility factor
Vc (float) – Critical molar volume [\(\mathrm{cm^3/mol}\)]
w (float) – Acentric factor
c (float) – Volume translation parameter used in cubic EoS [\(\mathrm{cm^3/mol}\)]
cii (List[float]) – Polynomial coefficients for influence parameter used in SGT model
ksv (List[float]) – Parameter for alpha for PRSV EoS
Ant (List[float]) – Antoine correlation parameters
GC (dict) – Group contribution information used in Modified-UNIFAC activity coefficient model. Group definitions can be found here.
Mw (float) – molar weight of the fluid [g/mol]
ri (float) – Component molecular volume for UNIQUAC model
qi (float) – Component molecular surface for UNIQUAC model
alpha_params (Any) – Parameters for alpha function used in cubic EoS
dHf (float) – Enthalpy of fusion [J/mol]
Tf (float) – Temperature of fusion [K]

ci(T)[source]¶

Returns value of SGT model influence parameter [\(\mathrm{J m^5 / mol}\)] at a given temperature.

Parameters:	T (float) – absolute temperature [K]

psat(T)[source]¶

Returns vapor saturation pressure [bar] at a given temperature using Antoine equation. Exponential base is \(e\).

The following Antoine’s equation is used:

:math:`ln (P /bar) = A -

rac{B}{T/K + C}`

T : float

Absolute temperature [K]

tsat(P)[source]¶

Returns vapor saturation temperature [K] at a given pressure using Antoine equation. Exponential base is \(e\).

The following Antoine’s equation is used:

:math:`ln (P /bar) = A -

rac{B}{T/K + C}`

P : float

Saturation pressure [bar]

vlrackett(T)[source]¶

Returns liquid molar volume [\(\mathrm{cm^3/mol}\)] at a given temperature using the Rackett equation.

\(v = v_c Z_c^{(1 - T_r)^{2/7}}\)

Parameters:	T (float) – Absolute temperature [K]