Effect of temperature on concentrated electrolytes for advanced lithium ion batteries

Mynam, Mahesh; Kumari, Surbhi; Ravikumar, Bharath; Rai, Beena

doi:10.1063/5.0049259

Cited by 10 publications

(12 citation statements)

References 88 publications

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“…301 Albeit there is no consensus regarding the effects of temperature on electrolyte structures, a high temperature is supposed to deliver faster molecular motions, and transport properties such as the diffusion coefficient and ionic conductivity show a rising trend with increasing temperatures. [301][302][303]423 Thereinto, the ionic conductivity changes in an exponential manner which conforms with the Arrhenius equation (Figure 22). In addition, Li + ions are coordinated by more anions in HCEs, rendering a larger diffusion barrier compared with those in LCEs.…”

Section: Chemicalsupporting

confidence: 77%

“…The thermal motions of ions and molecules depend on temperatures so that solvation structures are supposed to be correspondingly altered. Kumar et al, Mynam et al, Karatrantos et al, and Kartha et al , all studied the temperature-dependent cation–solvent and cation–anion interactions but came to different conclusions. Some of them claimed that the temperature change had negligible effects on the distribution of both solvents and anions in the solvation shell of cations (Figure a).…”

Section: Electrolyte Microstructuresmentioning

confidence: 99%

“…The temperature-dependent molar conductivity (Λ) of electrolytes with different salt concentrations, which is plotted as a function of 1000/ T . Reproduced with permission from ref . Copyright 2021 AIP Publishing.…”

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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Section: Chemicalsupporting

confidence: 77%

Section: Electrolyte Microstructuresmentioning

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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“…A Nosé–Hoover thermostat (time constant 100 fs) and a Nosé–Hoover barostat (time constant 1000 fs) were applied to maintain the simulation systems at prescribed states. 32…”

Section: Model and Methodsmentioning

confidence: 99%

Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF₆ electrolytes: a coarse-grained simulation study

Zhang

2023

Phys. Chem. Chem. Phys.

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“…Concentrated electrolytes have attracted much attention for their better chemical/electrochemical stability [12,13,17] . The typical method for preparing concentrated electrolytes is adding extra expensive lithium salts to diluent electrolytes [18] .…”

Section: Introductionmentioning

confidence: 99%

In‐situ Electrochemical Strategy for Preparing Concentrated Electrolytes in Inorganic Mineral Frameworks by Exhausting Solvent Molecules

Kang

Long

et al. 2023

ChemistrySelect

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Concentrated electrolytes are attracting attention because of superior electrochemical stability. A typical method to prepare concentrated electrolytes is by adding additional expensive lithium salts to the diluent electrolytes. Herein, a novel quasisolid electrolyte, "concentrated electrolyte-in-mineral frameworks" (CEIMF), was prepared by in-situ exhausting solvent molecules. The obtained electrolyte showed an outstanding lithium-ion transference number of 0.936 and Li-ion conductivity of 3.85 × 10 À 4 S cm À 1 at room temperature, and exhibited excellent electrochemical stability (corresponding to the oxidation voltage of 5.2 V). The LiFePO 4 //Li cells assembled with CEIMF displayed superior long-term cycle stability with an initial discharge specific capacity of 92.7 mA h g À 1 and capacity retention of 72.4 % after 1100 cycles at 1 C. In addition, the cycle performance of LiNi 0.8 Co 0.1 Mn 0.1 O 2 //Li batteries was improved by the use of CEIMF as electrolytes. This work provides a novel in-situ strategy to construct hybrid electrolytes for advanced lithium-ion batteries.

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Effect of temperature on concentrated electrolytes for advanced lithium ion batteries

Cited by 10 publications

References 88 publications

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

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

Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF₆ electrolytes: a coarse-grained simulation study

In‐situ Electrochemical Strategy for Preparing Concentrated Electrolytes in Inorganic Mineral Frameworks by Exhausting Solvent Molecules

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Effect of temperature on concentrated electrolytes for advanced lithium ion batteries

Cited by 10 publications

References 88 publications

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

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

Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF6 electrolytes: a coarse-grained simulation study

In‐situ Electrochemical Strategy for Preparing Concentrated Electrolytes in Inorganic Mineral Frameworks by Exhausting Solvent Molecules

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Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF₆ electrolytes: a coarse-grained simulation study