openpnm 1.0.0__zip

OpenPNM-1.1/OpenPNM/Phases/models/misc.py

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+r"""
+===============================================================================
+Submodule -- miscillaneous
+===============================================================================
+
+Models for applying basic phase properties
+
+"""
+import scipy as _sp
+
+def constant(phase,value,**kwargs):
+    r"""
+    Assigns specified constant value
+    """
+    temp = _sp.ones(_sp.shape(phase.pores()))*value
+    return temp
+
+def random(phase,seed=None,**kwargs):
+    r"""
+    Assigns specified constant value
+    """
+    _sp.random.seed(seed)
+    value = _sp.random.rand(_sp.shape(phase.pores())[0])
+    return value
+
+def linear(phase,m,b,poreprop='pore.temperature',**kwargs):
+    r"""
+    Calculates a property as a linear function of a given property
+
+    Parameters
+    ----------
+    m, b: floats
+        Slope and intercept of the linear corelation
+
+    poreprop : string
+        The property name of the independent variable or phase property.  The
+        default is 'pore.temperature'.
+
+    """
+    T = phase[poreprop]
+    value = b + m*T
+    return value
+
+def polynomial(phase,a,poreprop='pore.temperature',**kwargs):
+    r"""
+    Calculates a property as a polynomial function of a given property
+
+    Parameters
+    ----------
+    a: list of floats
+        A list containing the polynomial coefficients, where element 0 in the
+        list corresponds to a0 and so on.  Note that no entries can be skipped
+        so 0 coefficients must be sent as 0.
+
+    poreprop : string
+        The property name of the independent variable or phase property.  The
+        default is 'pore.temperature'.
+
+    """
+    x = phase[poreprop]
+    value = 0.0
+    for i in range(0,len(a)):
+        value += a[i]*x**i
+    return value
+
+def ideal_mixture(phase,propname,pore_prop=None,composition='pore.mole_fraction',**kwargs):
+    r'''
+    Calcualtes a given mixture property as the composition weighted average
+    of the pure compononent properties
+
+    Parameters
+    ----------
+    pore_prop : string
+        The name of the property on the pure component
+    composition : string, optional (default is 'pore.mole_fraction')
+        The name of the pore property where the composition information
+        is stored on each pure component
+
+    Returns
+    -------
+    The composition weighted average of the given property
+
+    Notes
+    -----
+    The average is calculated as follows:
+
+    .. math::
+
+        P_{mixture}=\Sigma(x_{i}P_{i})
+
+    where
+
+        :math:`P_{mix}` is the average mixture property
+
+        :math:`x_{i}` is the fractional composition of species *i*
+
+        :math:`P_{i}` is the property of interest for pure species *i*
+
+
+    '''
+    if pore_prop is None:
+        pore_prop = propname
+    value = _sp.zeros((phase.Np,))
+    for comp in phase._phases:
+        value= value + comp[pore_prop]*comp[composition]
+    return value
+
+def mixture_value(phase,propname,**kwargs):
+    r'''
+    Adopts the specified property value from the parent mixture phase
+
+    Parameters
+    ----------
+    propname :
+        The propname to which this model is assigned (i.e. 'pore.temperature')
+        is automatically passed and used as the property name to fetch from
+        the mixture object
+
+    '''
+    mixture = phase._phases[0]
+    vals = mixture[propname]
+    return vals
+
+
+

OpenPNM-1.1/OpenPNM/Phases/models/molar_density.py

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+r"""
+===============================================================================
+Submodule -- molar_density
+===============================================================================
+
+"""
+import scipy as sp
+
+def standard(phase,**kwargs):
+    r'''
+    Calculates the molar density from the molecular with and mass density
+    '''
+    MW = phase['pore.molecular_weight']
+    rho = phase['pore.density']
+    value = rho/MW
+    return value
+
+def ideal_gas(phase,**kwargs):
+    r"""
+    Uses ideal gas law to calculate the molar density of an ideal gas
+ 
+    Parameters
+    ----------
+    P, T, MW: float, array_like
+        P pressure of the gas in [Pa]
+        T temperature of the gas in [K]
+        MW molecular weight of the gas in [kg/kmole]
+            
+    Returns
+    -------
+    rho, the density in [mol/m3]
+    
+    """
+   
+    P = phase['pore.pressure']
+    T = phase['pore.temperature']
+    R = 8.31447
+    value = P/(R*T)
+    return value
+
+def vanderwaals(phase,P,T,Pc,Tc,MW,**kwargs):
+    r"""
+    Uses Van der Waals equation of state to calculate the density of a real gas
+ 
+    Parameters
+    ----------
+    P, T, Pc, Tc, MW: float, array_like
+        P pressure of the gas in [Pa]
+        T temperature of the gas in [K]
+        Pc critical pressure of the gas in [Pa]
+        T critical temperature of the gas in [K]
+        MW molecular weight of the gas in [kg/mol]
+            
+    Returns
+    -------
+    rho, the density in [mol/m3]
+    
+    """
+    
+    P = phase['pore.pressure']
+    T = phase['pore.temperature']
+    Pc = phase['pore.criticalpressure']
+    Tc = phase['pore.criticaltemperature']
+    R = 8.314
+    a = 27*(R**2)*(Tc**2)/(64*Pc); b = R*Tc/(8*Pc)
+    a0 = 1; a1 = -1/b; a2 = (R*T+b*P)/(a*b); a3 = -P/(a*b)
+    density = sp.roots([a0, a1, a2, a3])
+    value = sp.real(density[2])
+    return value

OpenPNM-1.1/OpenPNM/Phases/models/molar_mass.py

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+r"""
+===============================================================================
+Submodule -- molar_mass
+===============================================================================
+
+"""
+import scipy as sp
+
+def mixture(phase,
+            molar_mass = 'pore.molar_mass',
+            mole_frac = 'pore.mole_fraction',
+            **kwargs):
+    r"""
+    Calculates the average molecular weight of a mixture using mole fraction weighting
+    
+    Parameters
+    ----------
+    phase : OpenPNM Phase Object
+        The phase for which the molar mass is to be calculated.  This phase
+        must have sub-phases
+        
+    molar_mass : string, optional (default = 'pore.molar_mass')
+        The property name for the molar masses of each sub-phase
+        
+    mole_frac : string, optional (default = 'pore.mole_fraction')
+        The property name for the mole fraction of each sub-phase
+    """
+    MW = sp.zeros((phase.Np,))
+    for comp in phase._phases:
+        MW = MW + comp[molar_mass]*comp[mole_frac]
+    return MW

OpenPNM-1.1/OpenPNM/Phases/models/surface_tension.py

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+r"""
+===============================================================================
+Submodule -- surface_tension
+===============================================================================
+
+Some text here?
+
+"""
+
+import scipy as sp
+
+def water(phase,**kwargs):
+    r"""
+    Calculates surface tension of pure water or seawater at atmospheric pressure
+    using Eq. (28) given by Sharqawy et. al [1]_. Values at temperature higher 
+    than the normal boiling temperature are calculated at the saturation pressure.
+
+    Parameters
+    ----------
+    T, S: strings
+        Property names where phase temperature and salinity are located.
+    
+    Returns
+    -------
+    sigma_sw, the surface tension of seawater in [N/m]
+    
+    Notes
+    -----
+     T must be in K, and S in g of salt per kg of phase, or ppt (parts per
+        thousand)
+    VALIDITY: 273 < T < 313 K; 0 < S < 40 g/kg;
+    ACCURACY: 0.2 %
+    
+    References
+    ----------
+    [1] Sharqawy M. H., Lienhard J. H., and Zubair, S. M., Desalination and Water Treatment, 2010.
+
+    """
+    T = phase['pore.temperature']
+    try:
+        S = phase['pore.salinity']
+    except:
+        S = 0
+    sigma_w = 0.2358*((1-(T/647.096))**1.256)*(1-0.625*(1-(T/647.096)));
+    a1 = 2.2637334337E-04; a2 = 9.4579521377E-03; a3 = 3.3104954843E-02
+    TC = T-273.15
+    sigma_sw = sigma_w*(1+(a1*TC+a2)*sp.log(1+a3*S));    
+    value = sigma_sw
+    return value
+    
+def eotvos(phase,
+           k,
+           pore_molar_density='pore.molar_density',
+           **kwargs):
+    r'''
+    Documentation for this method is being updated, we are sorry for the inconvenience.
+    '''
+    Tc = phase['pore.Tc']
+    T = phase['pore.temperature']
+    Vm = 1/phase[pore_molar_density]
+    value = k*(Tc-T)/(Vm**(2/3))
+    return value
+
+def guggenheim_katayama(phase,
+                        K2,
+                        n,
+                        **kwargs):
+    r'''
+    Documentation for this method is being updated, we are sorry for the inconvenience.
+    '''
+    T = phase['pore.temperature']
+    Pc = phase['pore.Pc']
+    Tc = phase['pore.Tc']
+    sigma_o = K2*Tc**(1/3)*Pc**(2/3)
+    value = sigma_o*(1-T/Tc)**n
+    return value
+
+def brock_bird_scaling(phase,
+                       sigma_o,
+                       To,
+                       **params):
+    r"""
+    Uses Brock_Bird model to adjust surface tension from it's value at a given 
+    reference temperature to temperature of interest
+
+    Parameters
+    ----------
+    phase : OpenPNM Phase Object
+
+    sigma_o : float
+        Surface tension at reference temperature (N/m)
+
+    To : float
+        Temperature at reference conditions (K)
+    """
+    Tc = phase['pore.Tc']
+    Ti = phase['pore.temperature']
+    Tro = To/Tc
+    Tri = Ti/Tc
+    value = sigma_o*(1-Tri)**(11/9)/(1-Tro)**(11/9)
+    return value
+
+
+

OpenPNM-1.1/OpenPNM/Phases/models/thermal_conductivity.py

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+# -*- coding: utf-8 -*-
+r"""
+===============================================================================
+Submodule -- thermal_conductance
+===============================================================================
+
+"""
+import scipy as sp
+
+def water(phase,**kwargs):
+    r"""
+    Calculates thermal conductivity of pure water or seawater at atmospheric pressure
+    using the correlation given in [1]_. Values at temperature higher 
+    than the normal boiling temperature are calculated at the saturation pressure.
+
+    Parameters
+    ----------
+    T, S: strings
+        Property names where phase temperature and salinity are located.
+    
+    Returns
+    -------
+    k_sw, the thermal conductivity of water/seawater in [W/m.K]
+    
+    Notes
+    -----
+    T must be in K, and S in g of salt per kg of phase, or ppt (parts per
+        thousand)
+    VALIDITY: 273 < T < 453 K; 0 < S < 160 g/kg;
+    ACCURACY: 3 %
+    
+    References
+    ----------
+    [1] D. T. Jamieson, and J. S. Tudhope, Desalination, 8, 393-401, 1970.
+
+    """
+    T = phase['pore.temperature']
+    try:
+        S = phase['pore.salinity']
+    except:
+        S = 0
+    T68 = 1.00024*T;      # convert from T_90 to T_68" 
+    SP = S/1.00472;       # convert from S to S_P"
+    k_sw = 0.001*(10**(sp.log10(240+0.0002*SP)+0.434*(2.3-(343.5+0.037*SP)/T68)*((1-T68/(647.3+0.03*SP)))**(1/3)))
+    value = k_sw
+    return value
+
+def chung(phase,
+          Cv,
+          MW,
+          acentric,
+          pore_viscosity='pore.viscosity',
+          **kwargs):
+    r"""
+    Uses Chung et al. model to estimate thermal conductivity for gases with 
+    low pressure(<10 bar) from first principles at conditions of interest
+
+    Parameters
+    ----------
+    Cv :  float, array_like
+        Heat capacity at constant volume (J/(mol.K))
+    MW : float, array_like
+        Molecular weight of the component (kg/mol)
+    acentric : float, array_like
+        Acentric factor of the component
+
+    """
+    R = 8.314
+    T = phase['pore.temperature']
+    mu = phase[pore_viscosity]
+    Tc = phase['pore.Tc']
+    Tr = T/Tc
+    z = 2.0 + 10.5*Tr**2
+    beta = 0.7862 - 0.7109*acentric + 1.3168*acentric**2
+    alpha = Cv/R -3/2
+    s = 1 + alpha*((0.215+0.28288*alpha-1.061*beta+0.26665*z)/(0.6366+beta*z+1.061*alpha*beta))
+    value = 3.75*s*(mu)*R/(MW)
+    return value
+
+def sato(phase,Tb,MW,**params):
+    r"""
+    Uses Sato et al. model to estimate thermal conductivity for pure liquids 
+    from first principles at conditions of interest
+
+    Parameters
+    ----------
+    Tb :  float, array_like
+        Boiling temperature of the component (K)
+    MW : float, array_like
+        Molecular weight of the component (kg/mol)
+
+    """
+    T = phase['pore.temperature']
+    Tc = phase['pore.Tc']
+    Tbr = Tb/Tc
+    Tr = T/Tc
+    value = (1.11/((MW*1e3)**0.5))*(3+20*(1-Tr)**(2/3))/(3+20*(1-Tbr)**(2/3))
+    return value

OpenPNM-1.1/OpenPNM/Phases/models/vapor_pressure.py

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+# -*- coding: utf-8 -*-
+r"""
+===============================================================================
+Submodule -- vapor_pressure
+===============================================================================
+
+Methods for predicing the vapor pressure of pure species
+
+"""
+import scipy as sp
+
+def antoine(phase,A,B,C,**kwargs):
+    r"""
+    Uses Antoine equation [1]_ to estimate vapor pressure of a pure component
+
+    Parameters
+    ----------
+    A, B, C :  float, array_like
+            Antoine vapor pressure coefficients for pure compounds. Note that
+            these coefficients should be converted such that the Temperature
+            is in [K] and the vapor pressure is in [Pa].
+
+    [1] Antoine, C. (1888), Vapor Pressure: a new relationship between pressure 
+        and temperature, Comptes Rendus des Séances de l'Académie des Sciences 
+        (in French) 107: 681–684, 778–780, 836–837
+    
+    """
+    T = phase['pore.temperature']
+    value = (10**(A-B/(C+T)))
+    return value
+
+def water(phase,**kwargs):
+    r"""
+    Calculates vapor pressure of pure water or seawater given by [1]_ based on
+    Raoult's law. The pure water vapor pressure is given by [2]_ 
+   
+    Parameters
+    ----------
+    T, S: strings
+        Property names where phase temperature and salinity are located.
+    
+    Returns
+    -------
+    Pv_sw, the vapor pressure of water/seawater in [Pa]
+    
+    Notes
+    -----
+     T must be in K, and S in g of salt per kg of phase, or ppt (parts per
+        thousand)
+    VALIDITY: 273 < T < 473 K; 0 < S < 240 g/kg;
+    ACCURACY: 0.5 %
+    
+    References
+    ----------
+    [1] Sharqawy M. H., Lienhard J. H., and Zubair, S. M., Desalination and Water Treatment, 2010.
+    [2] ASHRAE handbook: Fundamentals, ASHRAE; 2005.
+
+    """
+    T = phase['pore.temperature']
+    try:
+        S = phase['pore.salinity']
+    except:
+        S = 0
+    a1=-5.8002206E+03; a2=1.3914993E+00; a3=-4.8640239E-02;
+    a4=4.1764768E-05; a5=-1.4452093E-08; a6=6.5459673E+00
+    Pv_w = sp.exp((a1/T) + a2 + a3*T + a4*T**2 + a5*T**3 + a6*sp.log(T));
+    Pv_sw = Pv_w/(1+0.57357*(S/(1000-S)));
+    value = Pv_sw
+    return value

OpenPNM-1.1/OpenPNM/Phases/models/viscosity.py

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+# -*- coding: utf-8 -*-
+r"""
+===============================================================================
+Submodule -- viscosity
+===============================================================================
+
+Models for predicting phase viscosity
+
+"""
+import scipy as sp
+
+def water(phase,**kwargs):
+    r"""
+    Calculates viscosity of pure water or seawater at atmospheric pressure
+    using Eq. (22) given by Sharqawy et. al [1]_. Values at temperature higher 
+    than the normal boiling temperature are calculated at the saturation pressure.
+
+    Parameters
+    ----------
+    T, S: strings
+        Property names where phase temperature and salinity are located.
+    
+    Returns
+    -------
+    mu_sw, the viscosity of water/seawater in [kg/m.s]
+    
+    Notes
+    -----
+     T must be in K, and S in g of salt per kg of phase, or ppt (parts per
+        thousand)
+    VALIDITY: 273 < T < 453 K; 0 < S < 150 g/kg;
+    ACCURACY: 1.5 %
+    
+    References
+    ----------
+    [1] Sharqawy M. H., Lienhard J. H., and Zubair, S. M., Desalination and Water Treatment, 2010.
+
+    """
+    T = phase['pore.temperature']
+    try:
+        S = phase['pore.salinity']
+    except:
+        S = 0
+    TC = T-273.15
+    S=S/1000;
+    a1 = 1.5700386464E-01;a2 = 6.4992620050E+01;a3 = -9.1296496657E+01;a4 = 4.2844324477E-05;
+    mu_w = a4 + 1/(a1*(TC+a2)**2+a3)
+    a5 = 1.5409136040E+00;a6 = 1.9981117208E-02;a7 = -9.5203865864E-05
+    a8 = 7.9739318223E+00;a9 = -7.5614568881E-02;a10 = 4.7237011074E-04
+    A = a5 + a6*T + a7*T**2
+    B = a8 + a9*T + a10*T**2
+    mu_sw = mu_w*(1 + A*S + B*S**2)
+    value = mu_sw
+    return value
+    
+def reynolds(phase,uo,b,**kwargs):
+    r"""
+    Uses exponential model by Reynolds [1]_ for the temperature dependance of 
+    shear viscosity
+    
+    Parameters
+    ----------
+    u0, b : float, array_like
+            Coefficients of the viscosity exponential model (mu = u0*Exp(-b*T)
+            where T is the temperature in Kelvin
+            
+    [1] Reynolds O. (1886). Phil Trans Royal Soc London, v. 177, p.157.
+    
+    """
+    T = phase['pore.temperature']
+    value = uo*sp.exp(b*T)
+    return value
+
+def chung(phase,MW='molecular_weight',Tc='critical_temperature',Vc='critical_volume',**kwargs):
+    r"""
+    Uses Chung et al. [2]_ model to estimate viscosity for gases with low pressure 
+    (much less than the critical pressure) at conditions of interest
+
+    Parameters
+    ----------
+    Vc :  float, array_like
+        Critical volume of the gas (m3/kmol)
+    Tc :  float, array_like
+        Critical temperature of the gas (K)
+    MW : float, array_like
+        Molecular weight of the gas (kg/kmol)
+    
+    [2] Chung, T.H., Lee, L.L., and Starling, K.E., Applications of Kinetic Gas 
+        Theories and Multiparameter Correlation for Prediction of Dilute Gas 
+        Viscosity and Thermal Conductivity”, Ind. Eng. Chem. Fundam.23:8, 1984.
+
+    """
+    T = phase['pore.temperature']
+    MW = phase['pore.'+MW]
+    Tc = phase['pore.'+Tc]
+    Vc = phase['pore.'+Vc]
+    Tr= T/Tc
+    Tstar = 1.2593*Tr
+    A = 1.161415; B = 0.14874; C = 0.52487; D = 0.77320; E = 2.16178; F = 2.43787
+    omega = (A*(Tstar)**(-B)) + C*(sp.exp(-D*Tstar)) + E*(sp.exp(-F*Tstar))
+    sigma=0.809*(Vc**(1/3))
+    value = 26.69E-9*sp.sqrt(MW*T)/(omega*sigma**2)
+    return value