Reworked wilke_fuller model, fixed bug in fuller

openpnm/models/phases/mixtures.py

@@ -116,7 +116,7 @@ def fuller_diffusivity(target, molecular_weight='pore.molecular_weight',
  MA = species_A[molecular_weight]
  MB = species_B[molecular_weight]
  vA = species_A[molar_diffusion_volume]
- vB = species_A[molar_diffusion_volume]
+ vB = species_B[molar_diffusion_volume]
  MAB = 1e3*2*(1.0/MA + 1.0/MB)**(-1)
  P = P*1e-5
  value = 0.00143*T**1.75/(P*(MAB**0.5)*(vA**(1./3) + vB**(1./3))**2)*1e-4
@@ -167,42 +167,34 @@ def wilke_fuller_diffusivity(target, molecular_weight='pore.molecular_weight',
  `DOI: 10.1021/ie50483a022 <https://doi.org/10.1021/ie50483a022>`_
  """
  comps = list(target.components.values())
- # Find diffusivity for each pair
- for i in range(len(comps)):
- for j in range(len(comps)):
- if j > i:
- A = comps[i]
- B = comps[j]
- temp = MixDict(target)
- temp.components = {A.name: A, B.name: B}
- D = fuller_diffusivity(target=temp,
- molecular_weight=molecular_weight,
- molar_diffusion_volume=molar_diffusion_volume,
- temperature=temperature, pressure=pressure)
- A['pore.D_in_' + B.name] = D
- B['pore.D_in_' + A.name] = D
-
- # Find the denominator
  values = {}
  for i in range(len(comps)):
- denom = 0.0
  A = comps[i]
- yA = target['pore.mole_fraction.' + A.name]
+ denom = 0.0
  for j in range(len(comps)):
  if i != j:
  B = comps[j]
+ temp = MixDict(target=target, components=(A, B))
+ D = fuller_diffusivity(target=temp,
+ molecular_weight=molecular_weight,
+ molar_diffusion_volume=molar_diffusion_volume,
+ temperature=temperature,
+ pressure=pressure)
  yB = target['pore.mole_fraction.' + B.name]
- Dab = A['pore.D_in_' + B.name]
-  denom += yB/Dab
+ denom += yB/D
+ yA = target['pore.mole_fraction.' + A.name]
  values[A.name] = (1 - yA)/denom
-
  return values
 
 
 class MixDict(dict):
  r"""
  This utility dict is used to create a temporary mixture object containing
- only two components of mixture hhat has several. This is necessary for
+ only two components of a mixture that has several. This is necessary for
  use of the fuller model for calculating binary diffusivities.
  """
- pass
+ def __init__(self, target, components):
+ super().__init__(target)
+ self.components = {}
+ for item in components:
+ self.components.update({item.name: item})