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Modeling and Simulation of Concentrated Aqueous Solutions of LiTFSI for Battery Applications

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Title
Modeling and Simulation of Concentrated Aqueous Solutions of LiTFSI for Battery Applications
Author(s)
Jonggu Jeon; Hochan Lee; Jun-Ho Choi; Minhaeng Cho
Subject
FORCE-FIELD, ; MOLECULAR-DYNAMICS, ; IONIC LIQUIDS, ; DIFFUSION-COEFFICIENTS, ; TRANSPORT-PROPERTIES, ; WATER, ; ELECTROLYTES, ; AGGREGATION, ; LI+
Publication Date
2020-06
Journal
JOURNAL OF PHYSICAL CHEMISTRY C, v.124, no.22, pp.11790 - 11799
Publisher
AMER CHEMICAL SOC
Abstract
© 2020 American Chemical Society. We propose a new nonpolarizable molecular mechanics force field for concentrated aqueous solutions of lithium bistriflylimide (LiTFSI), a promising candidate for battery applications. The model describes the TFSI anion by GAFF2-based Lennard-Jones parameters and new MP2-optimized intramolecular parameters. They are combined with existing models of Li+ and water (TIP4P-Ew). The charge transfer and electronic polarization effects between oppositely charged ions, depicted with ionic charge scaling by 0.8 in the present model, turn out to be crucial for the correct prediction of solution density and diffusivity of ions and water molecules over the concentration range from 1 to 21 m. Molecular dynamics simulations using this new model reveal that TFSI- interacts with Li+ predominantly through its sulfonyl oxygens (O-T) and that O-T can readily form hydrogen bonds (H-bonds) with water molecules. Moreover, a single Li+ is, on average, coordinated by approximately four oxygen atoms, either O-T or O-W, at all concentrations studied. These observations indicate that the extended and heterogeneous H-bond network formed by water and O-T facilitates the solvation and ion conduction of Li+ in concentrated aqueous solutions of LiTFSI. The present modeling approach is applicable to a wide range of electrolyte solutions
URI
https://pr.ibs.re.kr/handle/8788114/7830
DOI
10.1021/acs.jpcc.0c02187
ISSN
1932-7447
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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