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Title: Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells

Abstract

The main objective of this paper is to analyze transport models for lithium symmetric cells and arrive at an efficient model and code to simulate the same. Two one-dimensional models are considered. The first model uses the dilute solution Nernst–Planck equations in conjunction with the electroneutrality assumption (EN-NP model). For binary electrolytes, an analytical solution for electrolyte concentration is derived and compared with numerical solutions by an approximate finite volume method. The second approach relaxes the electroneutrality assumption by way of Poisson’s equation for the electrostatic potential (PNP model). The computational difficulties of the PNP model are tackled using the approximate finite volume method, with demonstrated convergence characteristics even with bulk dimensions several orders of magnitude larger than the characteristic double layer size. A robust code is developed for the PNP model. The computationally efficient transport models can facilitate simulations, physical understanding, and analysis. This is illustrated by a case study in which these models are coupled with modified kinetic models, which are then parameterized with experimental voltage response data using a systems-level approach. The estimated parameters provide further insight into the electrochemical phenomena underpinning voltage transitions in symmetric cells.

Authors:
 [1]; ORCiD logo [1];  [2];  [3]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [2]
  1. Univ. of Washington, Seattle, WA (United States)
  2. Univ. of Texas, Austin, TX (United States)
  3. Stanford Univ., CA (United States)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOD
OSTI Identifier:
1596962
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Volume: 166; Journal Issue: 15; Journal ID: ISSN 0013-4651
Publisher:
IOP Publishing - The Electrochemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Subramaniam, Akshay, Chen, Jerry, Jang, Taejin, Geise, Natalie R., Kasse, Robert M., Toney, Michael F., and Subramanian, Venkat R. Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells. United States: N. p., 2019. Web. doi:10.1149/2.0261915jes.
Subramaniam, Akshay, Chen, Jerry, Jang, Taejin, Geise, Natalie R., Kasse, Robert M., Toney, Michael F., & Subramanian, Venkat R. Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells. United States. doi:10.1149/2.0261915jes.
Subramaniam, Akshay, Chen, Jerry, Jang, Taejin, Geise, Natalie R., Kasse, Robert M., Toney, Michael F., and Subramanian, Venkat R. Fri . "Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells". United States. doi:10.1149/2.0261915jes. https://www.osti.gov/servlets/purl/1596962.
@article{osti_1596962,
title = {Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells},
author = {Subramaniam, Akshay and Chen, Jerry and Jang, Taejin and Geise, Natalie R. and Kasse, Robert M. and Toney, Michael F. and Subramanian, Venkat R.},
abstractNote = {The main objective of this paper is to analyze transport models for lithium symmetric cells and arrive at an efficient model and code to simulate the same. Two one-dimensional models are considered. The first model uses the dilute solution Nernst–Planck equations in conjunction with the electroneutrality assumption (EN-NP model). For binary electrolytes, an analytical solution for electrolyte concentration is derived and compared with numerical solutions by an approximate finite volume method. The second approach relaxes the electroneutrality assumption by way of Poisson’s equation for the electrostatic potential (PNP model). The computational difficulties of the PNP model are tackled using the approximate finite volume method, with demonstrated convergence characteristics even with bulk dimensions several orders of magnitude larger than the characteristic double layer size. A robust code is developed for the PNP model. The computationally efficient transport models can facilitate simulations, physical understanding, and analysis. This is illustrated by a case study in which these models are coupled with modified kinetic models, which are then parameterized with experimental voltage response data using a systems-level approach. The estimated parameters provide further insight into the electrochemical phenomena underpinning voltage transitions in symmetric cells.},
doi = {10.1149/2.0261915jes},
journal = {Journal of the Electrochemical Society},
number = 15,
volume = 166,
place = {United States},
year = {2019},
month = {11}
}

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