Multiscale Model for Electrokinetic Transport in Networks of Pores, Part II: Computational Algorithms and...

Area of Science:

• Physical Chemistry
• Chemical Engineering
• Materials Science

Background:

• Accurate prediction of electrokinetic phenomena in porous media is crucial for various applications.
• Existing models may struggle with complex topologies and diverse transport phenomena.

Purpose of the Study:

• To present a numerical algorithm for solving electrokinetic phenomena in complex porous networks.
• To demonstrate the framework's capability in capturing a wide range of transport phenomena.

Main Methods:

• Development of a numerical algorithm to solve model equations for electrokinetic phenomena.
• Validation against direct numerical simulations of deionization shocks and concentration polarization.
• Application to canonical problems of increasing complexity in micro- and nanochannel systems.

Main Results:

• The framework efficiently solves model equations for electrokinetic phenomena.
• Accurate prediction of induced osmotic pressure in thin pores due to electrostatic interactions.
• Successful capture of current rectification in a conical nanopore.
• Demonstration of deionization shocks and induced-flow loops in various pore configurations.

Conclusions:

• The developed framework provides a robust and efficient tool for predicting electrokinetic phenomena in complex microstructures.
• The model naturally predicts macroscopic phenomena like induced osmotic pressure from microscopic interactions.
• The study highlights the framework's versatility in analyzing diverse transport phenomena in engineered porous systems.