Finite element simulations of 3D ionic transportation properties in Li-ion electrolytes

V. Zadin, D. Danilov, D. Brandell, P.H.L. Notten, A. Aabloo

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Abstract

In current work, the ionic transport limitations in the Li-ion battery liquid electrolyte with separator are studied by a finite element method. This theoretical approach is based on the Nernst–Planck equation. It is shown that instead of solving coupled PDE system for concentration and potential, it is sufficient to calculate only the concentration profile in a three-dimensional (3D) structure to obtain a full description of the diffusion–migration ionic transport in the electrolyte in the steady-state. Subsequently, the overpotential and electric field can be calculated by using the provided equations. It was found that diffusion and migration overpotentials are equal in the steady-state. Consequently, two algorithms exploiting electrolyte simulations are proposed and successfully used to calculate the limiting current for the simulated battery system. In the present study a single perforated layer of the separator is inserted into the electrolyte and the simulations are carried out by increasing the complexity of the membrane holes. The ionic transportation dependence on the pore shape was found to be local and limited by the spatial area around the perforated separator.
Original languageEnglish
Pages (from-to)165-173
Number of pages9
JournalElectrochimica Acta
Volume65
DOIs
Publication statusPublished - 2012

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Electrolytes
Separators
Ions
Electric fields
Membranes
Finite element method
Liquids

Cite this

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title = "Finite element simulations of 3D ionic transportation properties in Li-ion electrolytes",
abstract = "In current work, the ionic transport limitations in the Li-ion battery liquid electrolyte with separator are studied by a finite element method. This theoretical approach is based on the Nernst–Planck equation. It is shown that instead of solving coupled PDE system for concentration and potential, it is sufficient to calculate only the concentration profile in a three-dimensional (3D) structure to obtain a full description of the diffusion–migration ionic transport in the electrolyte in the steady-state. Subsequently, the overpotential and electric field can be calculated by using the provided equations. It was found that diffusion and migration overpotentials are equal in the steady-state. Consequently, two algorithms exploiting electrolyte simulations are proposed and successfully used to calculate the limiting current for the simulated battery system. In the present study a single perforated layer of the separator is inserted into the electrolyte and the simulations are carried out by increasing the complexity of the membrane holes. The ionic transportation dependence on the pore shape was found to be local and limited by the spatial area around the perforated separator.",
author = "V. Zadin and D. Danilov and D. Brandell and P.H.L. Notten and A. Aabloo",
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Finite element simulations of 3D ionic transportation properties in Li-ion electrolytes. / Zadin, V.; Danilov, D.; Brandell, D.; Notten, P.H.L.; Aabloo, A.

In: Electrochimica Acta, Vol. 65, 2012, p. 165-173.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Finite element simulations of 3D ionic transportation properties in Li-ion electrolytes

AU - Zadin, V.

AU - Danilov, D.

AU - Brandell, D.

AU - Notten, P.H.L.

AU - Aabloo, A.

PY - 2012

Y1 - 2012

N2 - In current work, the ionic transport limitations in the Li-ion battery liquid electrolyte with separator are studied by a finite element method. This theoretical approach is based on the Nernst–Planck equation. It is shown that instead of solving coupled PDE system for concentration and potential, it is sufficient to calculate only the concentration profile in a three-dimensional (3D) structure to obtain a full description of the diffusion–migration ionic transport in the electrolyte in the steady-state. Subsequently, the overpotential and electric field can be calculated by using the provided equations. It was found that diffusion and migration overpotentials are equal in the steady-state. Consequently, two algorithms exploiting electrolyte simulations are proposed and successfully used to calculate the limiting current for the simulated battery system. In the present study a single perforated layer of the separator is inserted into the electrolyte and the simulations are carried out by increasing the complexity of the membrane holes. The ionic transportation dependence on the pore shape was found to be local and limited by the spatial area around the perforated separator.

AB - In current work, the ionic transport limitations in the Li-ion battery liquid electrolyte with separator are studied by a finite element method. This theoretical approach is based on the Nernst–Planck equation. It is shown that instead of solving coupled PDE system for concentration and potential, it is sufficient to calculate only the concentration profile in a three-dimensional (3D) structure to obtain a full description of the diffusion–migration ionic transport in the electrolyte in the steady-state. Subsequently, the overpotential and electric field can be calculated by using the provided equations. It was found that diffusion and migration overpotentials are equal in the steady-state. Consequently, two algorithms exploiting electrolyte simulations are proposed and successfully used to calculate the limiting current for the simulated battery system. In the present study a single perforated layer of the separator is inserted into the electrolyte and the simulations are carried out by increasing the complexity of the membrane holes. The ionic transportation dependence on the pore shape was found to be local and limited by the spatial area around the perforated separator.

U2 - 10.1016/j.electacta.2012.01.039

DO - 10.1016/j.electacta.2012.01.039

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VL - 65

SP - 165

EP - 173

JO - Electrochimica Acta

JF - Electrochimica Acta

SN - 0013-4686

ER -