Electrokinetic Solvers for Multi-component-mixture Thermophysical Transport in Nanoscale Pores

  • Vo, Tinh (Technische Universität Darmstadt)
  • Marschall, Holger (IANUS Simulation GmbH)

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The modulation of electrolyte solutions at the nanoscale has recently gained importance due to recent developments in electrochemical devices in renewable energy generation and conversion, as well as proposed electrically modulated nanopores for use in separation and transport of ionic species. However, predictive computational tools for the design of these systems lack inclusion of the interactions between fluid mechanics and electrochemistry, leading to either a lack of accuracy due to influences at the atomic scale, or exceedingly prohibitive computational costs. Overcoming these theoretical modeling and computational challenges requires flexible integration of different modeling strategies and computational solvers, to which OpenFOAM provides a common computational interface. This work implemented the Poisson-Nernst-Planck equations as an electrokinetic extension of the existing thermophysicalModels library in OpenFOAM, by providing additional physical properties and fields. The integration of electrokinetics is done via a multi-component-mixture framework, which integrates diffusion modeling and species transport with turbulence, viscosity, thermophysical, and chemical transport modeling for an arbitrary number of species for use in either compressible or incompressible models. This integration allows full incorporation of any reactive, thermal, diffusion, or kinetic modeling to modeling of electrochemistry and electrokinetic processes. The solver is verified against known analytical electrophoresis solutions to establish numerical accuracy and robustness. Application to electrically driven flow in nanoscale pores demonstrates the module's capability to capture strong dynamics generated by electrical effects at very small time and length scales, providing further insight into transport characteristics of strongly coupled electrokinetic systems at non-dilute conditions and under high applied voltage, pushing beyond classical Poisson-Nernst-Planck models. A semi-coupled solver of the electrokinetic solver demonstrates the framework's potential for flexible extension to monolithic block coupling schemes, enabling higher stability at larger timesteps. This stability allows for the investigation of late-time charging dynamics and transient electrical modulation, which has been computationally prohibitive up to now.