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DOE OSTI · 3376021

An immersed interface method for microstructure-scale electrochemical battery models: numerical formulation and performance portable implementation

Sitaraman, Hariswaran [National Laboratory of the Rockies (NLR), Golden, CO (United States)] (ORCID:0000000153041664)·Allen, Jeffery [National Laboratory of the Rockies (NLR), Golden, CO (United States)]·Brazell, Michael [National Laboratory of the Rockies (NLR), Golden, CO (United States)]·Usseglio-Viretta, Francois [National Laboratory of the Rockies (NLR), Golden, CO (United States)] (ORCID:0000000275598874)
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Abstract

We present the numerical formulation, verification, and performance portable implementation of an immersed interface method for microstructure scale electrochemical modeling of batteries. The innovation in this approach is the resolution of chemical species and electrostatic potential discontinuities at active interfaces without the use of interface conforming unstructured grids. A unified formulation on Cartesian grids for all domains (electrodes and electrolyte) is used with interfacial flux conditions applied using volume fraction or “color” function gradients. We have developed one dimensional and two dimensional test cases with analytic solutions for electrochemical modeling using which we verified the consistency and accuracy of our scheme. Our solver is also validated against solutions from a macroscale model and an unstructured multi-subdomain solver for a full lithium ion cell. We then demonstrated the utility of our solver on an image-based complex battery electrode microstructure at high charging rate. Our technique also exhibits good scalability on distributed memory architectures using central processing units (CPU), with problem sizes up to 1.8 billion degrees of freedom and with 5400 ranks. Initial performance studies of our open-source performance portable solver showed about 70 times speed up using a graphics processing unit (GPU) compared to single compute core for a problem with 4 million cells.

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25 ENERGY STORAGE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYbatterieselectrochemistryimmersed interface methodsinterfacial reactions

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Sitaraman, Hariswaran [National Laboratory of the Rockies (NLR), Golden, CO (United States)] (ORCID:0000000153041664), Allen, Jeffery [National Laboratory of the Rockies (NLR), Golden, CO (United States)], Brazell, Michael [National Laboratory of the Rockies (NLR), Golden, CO (United States)], Usseglio-Viretta, Francois [National Laboratory of the Rockies (NLR), Golden, CO (United States)] (ORCID:0000000275598874). 2026-10-01. An immersed interface method for microstructure-scale electrochemical battery models: numerical formulation and performance portable implementation. https://doi.org/10.1016/j.cpc.2026.110241

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