Molecular dynamics investigation of electric field altered behavior of lithium ion battery electrolytes

Ravikumar, Bharath; Mynam, Mahesh; Rai, Beena

doi:10.1016/j.molliq.2019.112252

Cited by 25 publications

(19 citation statements)

References 67 publications

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“…The electrolyte structures in the presence of the electric field will be different from those without the electric field, as electrolyte components are subject to the electric field force. Therefore, it is of necessity to simulate the presence of the external electric field and probe its effects on solvation structures. − As shown in Figure a, EC molecules randomly distribute around Li + in the electric-field-free environment . The application of a unidirectional electric field along the z -axis makes the distribution asymmetric, and EC is predominantly present toward the positive z -direction.…”

Section: Electrolyte Microstructuresmentioning

confidence: 99%

“…Red and blue represent different values of the probability density. Reproduced with permission from ref . Copyright 2020 Elsevier Inc. (b) CNs of EC and PF 6 – surrounding Li + as a function of E z .…”

Section: Electrolyte Microstructuresmentioning

confidence: 99%

“…Copyright 2020 Elsevier Inc. (b) CNs of EC and PF 6 – surrounding Li + as a function of E z . Reproduced with permission from ref . Copyright 2020 Elsevier Inc. (c) Spatial distribution functions (SDFs) of Li + (blue surface, isovalue = 25) around TFSI – (1, 4), BF 4 – (2), and PF 6 – (3) in different IL electrolytes under external electric fields.…”

Section: Electrolyte Microstructuresmentioning

confidence: 99%

“…In addition, charged species in electrolytes drift under the electric field. Cations and anions move in the opposite direction, and anions can drift faster than cations mainly because cations are tightly coordinated by solvent molecules and anions compared to much more free anions (Figure b) …”

Section: Physicochemical Properties Of Electrolytesmentioning

confidence: 99%

Section: Physicochemical Properties Of Electrolytesmentioning

confidence: 99%

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Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

et al. 2022

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Rechargeable batteries have become indispensable implements in our daily life and are considered a promising technology to construct sustainable energy systems in the future. The liquid electrolyte is one of the most important parts of a battery and is extremely critical in stabilizing the electrode–electrolyte interfaces and constructing safe and long-life-span batteries. Tremendous efforts have been devoted to developing new electrolyte solvents, salts, additives, and recipes, where molecular dynamics (MD) simulations play an increasingly important role in exploring electrolyte structures, physicochemical properties such as ionic conductivity, and interfacial reaction mechanisms. This review affords an overview of applying MD simulations in the study of liquid electrolytes for rechargeable batteries. First, the fundamentals and recent theoretical progress in three-class MD simulations are summarized, including classical, ab initio, and machine-learning MD simulations (section 2). Next, the application of MD simulations to the exploration of liquid electrolytes, including probing bulk and interfacial structures (section 3), deriving macroscopic properties such as ionic conductivity and dielectric constant of electrolytes (section 4), and revealing the electrode–electrolyte interfacial reaction mechanisms (section 5), are sequentially presented. Finally, a general conclusion and an insightful perspective on current challenges and future directions in applying MD simulations to liquid electrolytes are provided. Machine-learning technologies are highlighted to figure out these challenging issues facing MD simulations and electrolyte research and promote the rational design of advanced electrolytes for next-generation rechargeable batteries.

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