Multi-scale electrolyte transport simulations for lithium ion batteries
Multi-scale electrolyte transport simulations for lithium ion batteries
Establishing a link between atomistic processes and battery cell behavior is a major challenge for lithium ion batteries. Focusing on liquid electrolytes, we describe parameter-free molecular dynamics predictions of their mass and charge transport properties. The simulations agree quantitatively with experiments across the full range of relevant ion concentrations and for different electrolyte compositions.We introduce a simple analytic form to describe the transport properties. Our results are used in an extended Newman electrochemical model, including a cell temperature prediction. This cross-scale approach provides quantitative agreement between calculated and measured discharge voltage of a battery and enables the computational optimization of the electrolyte formulation.
Hanke, Felix
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Modrow, Nils
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Akkermans, Reinier L.C.
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Korotkin, Ivan
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Mocanu, Felix C.
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Neufeld, Verena A.
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Veit, Max
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1 January 2020
Hanke, Felix
71211026-de4c-4ce2-96e4-a4e734578050
Modrow, Nils
5df871e5-54ab-4006-8a86-3a4eec191ec9
Akkermans, Reinier L.C.
518a8375-6750-4bd5-84c5-d9dada429cf9
Korotkin, Ivan
1ca96363-075e-41d9-a0c1-153c8c0cc31a
Mocanu, Felix C.
70112786-0c26-4e90-8ba2-2599a4da0a7f
Neufeld, Verena A.
57c1459a-2864-477d-ac2c-68fa80e1bce8
Veit, Max
f4e3997f-fb75-4b1d-8e04-a337889e5acb
Hanke, Felix, Modrow, Nils, Akkermans, Reinier L.C., Korotkin, Ivan, Mocanu, Felix C., Neufeld, Verena A. and Veit, Max
(2020)
Multi-scale electrolyte transport simulations for lithium ion batteries.
Journal of the Electrochemical Society, 167 (1), [013522].
(doi:10.1149/2.0222001JES).
Abstract
Establishing a link between atomistic processes and battery cell behavior is a major challenge for lithium ion batteries. Focusing on liquid electrolytes, we describe parameter-free molecular dynamics predictions of their mass and charge transport properties. The simulations agree quantitatively with experiments across the full range of relevant ion concentrations and for different electrolyte compositions.We introduce a simple analytic form to describe the transport properties. Our results are used in an extended Newman electrochemical model, including a cell temperature prediction. This cross-scale approach provides quantitative agreement between calculated and measured discharge voltage of a battery and enables the computational optimization of the electrolyte formulation.
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e-pub ahead of print date: 22 November 2019
Published date: 1 January 2020
Additional Information:
Funding Information:
The authors thank Giles Richardson, Victor Milman, and Julia Ott for helpful discussions. FCM, VAN, and MV acknowledge the EPSRC Centre for Doctoral Training for Computational Methods for Materials Science under grant number EP/L015552/1 for funding and for setting up a placement at Dassault Systèmes. IK was supported by the Faraday Institution (grant EP/S003053/1). A representative sample of trajectory files underpinning the data in Fig. 3 is available at doi:10.17863/CAM.45332.
Publisher Copyright:
© The Author(s) 2019.
Identifiers
Local EPrints ID: 467654
URI: http://eprints.soton.ac.uk/id/eprint/467654
ISSN: 0013-4651
PURE UUID: c710b166-0e06-4cf4-9b18-fadb42427f79
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Date deposited: 18 Jul 2022 18:11
Last modified: 18 Mar 2024 03:50
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Contributors
Author:
Felix Hanke
Author:
Nils Modrow
Author:
Reinier L.C. Akkermans
Author:
Felix C. Mocanu
Author:
Verena A. Neufeld
Author:
Max Veit
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