Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.101
Publication date: 28th August 2024
Computational modeling of electrochemical systems has gained significant interest over the past decade. In this talk, we will focus upon how experimental data can be used in continuum modeling, best-practices and lessons learned, as well as emergent continuum-scale approaches that resolve pore-level phenomena and provide macroscopic design and operation recommendations.
To provide context for some of these ideas, some of our past models that utilize experimental/computational collaborations and/or novel computational approaches will be highlighted. In particular, we will discuss our recently developed pore-scale model of an ion-exchange membrane. Ion exchange membranes (IEMs) are crucial to the efficient operation of many electrochemical devices but detailed understanding of the microscopic transport mechanisms within an IEM remain elusive. Volume-averaged continuum modeling approaches have typically been applied to the entire IEM domain and are useful for macroscopic properties, however the water domains thought to be responsible for the bulk of ionic transport have rarely been modeled explicitly. In this contribution, we build upon previous modeling efforts and assume that water domains can be modeled as cylindrical, charged pores. We develop a generalizable, two-dimensional continuum model of a water domain through an ion exchange membrane using a modified Poisson-Nernst-Planck framework. Our model incorporates solvent transport, migration, diffusion, adaptive permittivity and viscosity models, and the finite-size effects of co- and counter-ions. By using our model to simulate transport under different operating conditions, we can visualize resultant spatial profiles of concentration and potential within a nanopore. Additionally, we quantify the relative contribution of each transport mechanism to the flux of co- and counter-ions through pores of varying properties and demonstrate the utility of this model through its adaptability to its many applications for electrosynthesis, carbon removal, and fuel cell technologies.
Finally, as electrochemical processes are inherently multi-scale, we will provide our perspective and upcoming work on opportunities for coupling continuum modeling with other time- and length-scales for a deeper understanding of electrochemical transport phenomena.
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