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Title: Comparing Macroscale and Microscale Simulations of Porous Battery Electrodes

Journal Article · · Journal of the Electrochemical Society
DOI:https://doi.org/10.1149/2.0501711jes· OSTI ID:1419954
 [1];  [1]; ORCiD logo [2];  [1];  [3];  [1];  [4]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Engineering Div.
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Physical Sciences and Engineering Directorate
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This article describes a vertically-integrated exploration of NMC electrode rate limitations, combining experiments with corresponding macroscale (macro-homogeneous) and microscale models. Parameters common to both models were obtained from experiments or based on published results. Positive electrode tortuosity was the sole fitting parameter used in the macroscale model, while the microscale model used no fitting parameters, instead relying on microstructural domains generated from X-ray microtomography of pristine electrode material held under compression while immersed in electrolyte solution (additionally providing novel observations of electrode wetting). Macroscale simulations showed that the capacity decrease observed at higher rates resulted primarily from solution-phase diffusion resistance. This ability to provide such qualitative insights at low computational costs is a strength of macroscale models, made possible by neglecting electrode spatial details. To explore the consequences of such simplification, the corresponding, computationally-expensive microscale model was constructed. This was found to have limitations preventing quantitatively accurate predictions, for reasons that are discussed in the hope of guiding future work. Nevertheless, the microscale simulation results complement those of the macroscale model by providing a reality-check based on microstructural information; in particular, this novel comparison of the two approaches suggests a reexamination of salt diffusivity measurements.

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231
OSTI ID:
1419954
Alternate ID(s):
OSTI ID: 1414765
Journal Information:
Journal of the Electrochemical Society, Vol. 164, Issue 11; Conference: Meeting of the Electrochemical Society, San Diego, CA (United States), 29 May-2 Jun 2016; ISSN 0013-4651
Publisher:
The Electrochemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science

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Cited By (3)

Quantifying the Trade‐Off between Absolute Capacity and Rate Performance in Battery Electrodes journal July 2019
Quasi-Isothermal External Short Circuit Tests Applied to Lithium-Ion Cells: Part II. Modeling and Simulation journal January 2019
Numerical Prediction of Multiscale Electronic Conductivity of Lithium-Ion Battery Positive Electrodes journal January 2019

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