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Deformation-dependent effective mobility in Structural Battery Electrolytes

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Název: Deformation-dependent effective mobility in Structural Battery Electrolytes
Autoři: Tu, Vinh, 1995, Larsson, Fredrik, 1975, Runesson, Kenneth, 1948, Janicke, R.
Zdroj: Numerisk modelreduktion for homogenisering av polykristallina material Utveckling av strukturella batterier Modellering och beräkningsbaserad homogenisering av ett poröst medium med vätsketransport i ett nätverk av propagerande sprickor Beräkningsbaserad modellering av elektrokemisk aktuation av en klass av kolfiber-kompositer International Journal of Solids and Structures. 315
Témata: Computational homogenization, Hyperelasticity, Structural battery electrolyte, Fickian diffusion, Compressible Neo-Hooke, Deformation-dependent mobility
Popis: This paper considers chemical diffusion in a Structural Battery Electrolyte (SBE) under the influence of finite deformation, which serves as a first step towards the more rigorous electro-chemically coupled modeling of deformation-dependent ionic transport in SBEs. The SBE is a porous (bicontinuous) microstructure consisting of a solid (polymer) skeleton, and pores filled with a liquid electrolyte. We present a variationally consistent computational homogenization scheme and exploit 3D-representation of the microstructure to compute the deformation-dependent effective mobility via direct upscaling in a two-step procedure (sequentially coupled approach). The pertinent RVE problem is established for the mechanical (equilibrium) problem under macro-scale deformation control, while adopting Neo-Hooke hyperelasticity for the fine-scale modeling of the solid skeleton. Thereby, the elastic moduli are calibrated based on experimental data for the effective response. Subsequently, Fickian diffusion, with a constant mobility in the liquid electrolyte is considered in the deformed pore space. Exploiting a pull-back to the reference configuration, we avoid remeshing while still incorporating the necessary pore space deformation. By adopting a suitable constitutive model for the fictitious solid in the pore space, we also prevent self-penetration of the solid skeleton during deformation, which mimics contact behavior without explicitly solving a computationally expensive contact problem involving contact search. Upon homogenizing the local ionic flux, we obtain the effective mobility pertaining to the macro-scale chemical potential gradient, while noting that the RVE-problem is linear in the chemical potential for a given macro-scale deformation gradient. The numerical results show that when the macro-scale loading is of compressive type, the pore volume is reduced and, as a direct consequence, the effective mobility becomes smaller. In essence, the framework can track the geometrically induced anisotropy of the RVE under mechanical loading, corresponding to a change in the computational domain for the transport problem, thereby influencing the ionic flux. E.g. for a bicontinuous SBE with 37% initial porosity and an externally applied macroscopic compression of 20% strain, we could observe up to 26% reduction in the effective mobility components.
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Přístupová URL adresa: https://research.chalmers.se/publication/545824
https://research.chalmers.se/publication/545824/file/545824_Fulltext.pdf
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  Data: Deformation-dependent effective mobility in Structural Battery Electrolytes
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  Data: <searchLink fieldCode="AR" term="%22Tu%2C+Vinh%22">Tu, Vinh</searchLink>, 1995<br /><searchLink fieldCode="AR" term="%22Larsson%2C+Fredrik%22">Larsson, Fredrik</searchLink>, 1975<br /><searchLink fieldCode="AR" term="%22Runesson%2C+Kenneth%22">Runesson, Kenneth</searchLink>, 1948<br /><searchLink fieldCode="AR" term="%22Janicke%2C+R%2E%22">Janicke, R.</searchLink>
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  Data: <i>Numerisk modelreduktion for homogenisering av polykristallina material Utveckling av strukturella batterier Modellering och beräkningsbaserad homogenisering av ett poröst medium med vätsketransport i ett nätverk av propagerande sprickor Beräkningsbaserad modellering av elektrokemisk aktuation av en klass av kolfiber-kompositer International Journal of Solids and Structures</i>. 315
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  Data: <searchLink fieldCode="DE" term="%22Computational+homogenization%22">Computational homogenization</searchLink><br /><searchLink fieldCode="DE" term="%22Hyperelasticity%22">Hyperelasticity</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+battery+electrolyte%22">Structural battery electrolyte</searchLink><br /><searchLink fieldCode="DE" term="%22Fickian+diffusion%22">Fickian diffusion</searchLink><br /><searchLink fieldCode="DE" term="%22Compressible+Neo-Hooke%22">Compressible Neo-Hooke</searchLink><br /><searchLink fieldCode="DE" term="%22Deformation-dependent+mobility%22">Deformation-dependent mobility</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: This paper considers chemical diffusion in a Structural Battery Electrolyte (SBE) under the influence of finite deformation, which serves as a first step towards the more rigorous electro-chemically coupled modeling of deformation-dependent ionic transport in SBEs. The SBE is a porous (bicontinuous) microstructure consisting of a solid (polymer) skeleton, and pores filled with a liquid electrolyte. We present a variationally consistent computational homogenization scheme and exploit 3D-representation of the microstructure to compute the deformation-dependent effective mobility via direct upscaling in a two-step procedure (sequentially coupled approach). The pertinent RVE problem is established for the mechanical (equilibrium) problem under macro-scale deformation control, while adopting Neo-Hooke hyperelasticity for the fine-scale modeling of the solid skeleton. Thereby, the elastic moduli are calibrated based on experimental data for the effective response. Subsequently, Fickian diffusion, with a constant mobility in the liquid electrolyte is considered in the deformed pore space. Exploiting a pull-back to the reference configuration, we avoid remeshing while still incorporating the necessary pore space deformation. By adopting a suitable constitutive model for the fictitious solid in the pore space, we also prevent self-penetration of the solid skeleton during deformation, which mimics contact behavior without explicitly solving a computationally expensive contact problem involving contact search. Upon homogenizing the local ionic flux, we obtain the effective mobility pertaining to the macro-scale chemical potential gradient, while noting that the RVE-problem is linear in the chemical potential for a given macro-scale deformation gradient. The numerical results show that when the macro-scale loading is of compressive type, the pore volume is reduced and, as a direct consequence, the effective mobility becomes smaller. In essence, the framework can track the geometrically induced anisotropy of the RVE under mechanical loading, corresponding to a change in the computational domain for the transport problem, thereby influencing the ionic flux. E.g. for a bicontinuous SBE with 37% initial porosity and an externally applied macroscopic compression of 20% strain, we could observe up to 26% reduction in the effective mobility components.
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.ijsolstr.2025.113342
    Languages:
      – Text: English
    Subjects:
      – SubjectFull: Computational homogenization
        Type: general
      – SubjectFull: Hyperelasticity
        Type: general
      – SubjectFull: Structural battery electrolyte
        Type: general
      – SubjectFull: Fickian diffusion
        Type: general
      – SubjectFull: Compressible Neo-Hooke
        Type: general
      – SubjectFull: Deformation-dependent mobility
        Type: general
    Titles:
      – TitleFull: Deformation-dependent effective mobility in Structural Battery Electrolytes
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          Name:
            NameFull: Tu, Vinh
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            NameFull: Larsson, Fredrik
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            NameFull: Runesson, Kenneth
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            NameFull: Janicke, R.
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              Y: 2025
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              Value: 315
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            – TitleFull: Numerisk modelreduktion for homogenisering av polykristallina material Utveckling av strukturella batterier Modellering och beräkningsbaserad homogenisering av ett poröst medium med vätsketransport i ett nätverk av propagerande sprickor Beräkningsbaserad modellering av elektrokemisk aktuation av en klass av kolfiber-kompositer International Journal of Solids and Structures
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