Modeling transport of charged species in pore networks: solution of the
Nernst-Planck equations coupled with fluid flow and charge conservation
equations
A pore network modeling (PNM) framework for the simulation of transport of
charged species, such as ions, in porous media is presented. It includes the
Nernst-Planck (NP) equations for each charged species in the electrolytic
solution in addition to a charge conservation equation which relates the
species concentration to each other. Moreover, momentum and mass conservation
equations are adopted and there solution allows for the calculation of the
advective contribution to the transport in the NP equations.
The proposed framework is developed by first deriving the numerical model
equations (NMEs) corresponding to the partial differential equations (PDEs)
based on several different time and space discretization schemes, which are
compared to assess solutions accuracy. The derivation also considers various
charge conservation scenarios, which also have pros and cons in terms of speed
and accuracy. Ion transport problems in arbitrary pore networks were considered
and solved using both PNM and finite element method (FEM) solvers. Comparisons
showed an average deviation, in terms of ions concentration, between PNM and
FEM below 5% with the PNM simulations being over 104 times faster
than the FEM ones for a medium including about 104 pores. The improved
accuracy is achieved by utilizing more accurate discretization schemes for both
the advective and migrative terms, adopted from the CFD literature. The NMEs
were implemented within the open-source package OpenPNM based on the iterative
Gummel algorithm with relaxation.
This work presents a comprehensive approach to modeling charged species
transport suitable for a wide range of applications from electrochemical
devices to nanoparticle movement in the subsurface