Self‐Diffusion Coefficients in Solutions of Lithium Bis(fluorosulfonyl)imide with Dimethyl Carbonate and Ethylene Carbonate

Neuhaus, Johannes; Bellaire, Daniel; Kohns, Maximilian; Harbou, Erik von; Hasse, Hans

doi:10.1002/cite.201900040

Cited by 12 publications

(13 citation statements)

References 34 publications

(31 reference statements)

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“…As in the previous studies, Li + ion diffusion was observed to be the lowest (one order of magnitude lower than bis(fluorosulfonyl)imide(FSI)), despite having the smallest size, due to its strong coordination with the solvent molecules [119]. The diffusivity of ions in DMC was three times higher than those in EC [119]. Furthermore, the transport properties (self-diffusion coefficient and ionic conductivity) of LiPF6 and tris(pentafluoroethane)-trifluorophosphate (LiFAP) were measured in an EC:DMC mixture (50:50 w:w) [120].…”

Section: Methodssupporting

confidence: 71%

“…The error in the experimentally measured Li + transference numbers (using the PFG-NMR method) was estimated to be 5 % and 20 % in binary and ternary solutions, respectively [117]. In addition, organic solutions of lithium bis(fluorosulfonyl)imide (LiFSI) in DMC, EC, or mixtures of them [55,118] were also investigated at 298 K using the PFG-NMR method [119]. As in the previous studies, Li + ion diffusion was observed to be the lowest (one order of magnitude lower than bis(fluorosulfonyl)imide(FSI)), despite having the smallest size, due to its strong coordination with the solvent molecules [119].…”

Section: Methodsmentioning

confidence: 99%

“…In addition, organic solutions of lithium bis(fluorosulfonyl)imide (LiFSI) in DMC, EC, or mixtures of them [55,118] were also investigated at 298 K using the PFG-NMR method [119]. As in the previous studies, Li + ion diffusion was observed to be the lowest (one order of magnitude lower than bis(fluorosulfonyl)imide(FSI)), despite having the smallest size, due to its strong coordination with the solvent molecules [119]. The diffusivity of ions in DMC was three times higher than those in EC [119].…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Ion Transport in Organic Electrolyte Solutions for Lithium-ion Batteries and Beyond

Karatrantos¹,

Khan²,

Yan³

et al. 2021

JEPT

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The performance of metal-ion batteries at low temperatures and their fast charge/discharge rates are determined mainly by the electrolyte (ion) transport. Accurate transport properties must be evaluated for designing and/or optimization of lithium-ion and other metal-ion batteries. In this review, we report and discuss experimental and atomistic computational studies on ion transport, in particular, ion diffusion/dynamics, transference number, and ionic conductivity. Although a large number of studies focusing on lithium-ion transport in organic liquids have been performed, only a few experimental studies have been conducted in the organic liquid electrolyte phase for other alkali metals that are used in batteries (such as sodium, potassium, magnesium, etc.). Atomistic computer simulations can play a primary role and predict ion transport in organic liquids. However, to date, atomistic force fields and models have not been explored and developed exhaustively to simulate such organic liquids in quantitative agreement to experimental measurements.

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Section: Methodssupporting

confidence: 71%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Ion Transport in Organic Electrolyte Solutions for Lithium-ion Batteries and Beyond

Karatrantos¹,

Khan²,

Yan³

et al. 2021

JEPT

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“…The B parameters, which corresponds to activation energy of the ion transport, of the ionic gels also increased with increasing of the [Li]/[O] molar ratio. It is known that increase of Li ion concentration in carbonate solutions decreased self‐diffusion coefficients of Li and counter anion 24,25 . The self‐diffusion coefficient corresponds to the activation energy of the ion transport, and decrease of the self‐diffusion coefficient increases the activation energy.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of gels by means of Michael addition reaction of multi‐functional acetoacetate and diacrylate compounds and their application to ionic conductive gels

Naga

Satoh

Magara

et al. 2021

Journal of Polymer Science

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Michael‐addition reactions of multi‐functional acetoacetate, meso‐erythritol tetraacetoacetate (ETAA), trimethylolpropane triacetoacetate (TPTAA), and diacrylate compounds, 1,4‐butanediol diacrylate, 1,6‐hexanediol diacrylate, 1,9‐nonanediol diacrylate, or poly(ethylene glycol) diacrylate (PEGDA), in dimethyl sulfoxide have successfully yielded the corresponding gels in the presence of 1,8‐diazabicyclo[5.5.0]undecane‐7‐ene as a catalyst at room temperature. The gel formation rates of the reaction systems with TPTAA were higher than those with ETAA. The gels prepared with the alkyl diacrylate compounds or low molecular weight PEGDA showed higher Young's modulus in compression test. The ETAA‐PEGDA gels were also prepared in propylene carbonate containing Li ion or in an ionic liquid. These gels showed good ionic conductivity with conductivity value as high as 2.26 and 2.38 mS/cm at room temperature for the Li ion and ionic liquid containing systems respectively.

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“…− 10 'W 𝑚 + /𝑠, which is comparable to the values reported for Na + in organic electrolytes conventionally used in rechargeable batteries 26,[95][96][97] . Experimental measurements [98][99][100] and numerical calculations [101][102][103][104][105] indicate that the diffusion coefficient of Li + is in almost the same range (sometimes even lower) in different battery electrolytes. This means that with WiS electrolytes, water can be used in batteries as a safe, available, and environmentally friendly solvent, while the diffusion coefficient of ions, which is expected to be greatly reduced due to the very high salt concentrations of WiS solutions 26 , is still within the working range of batteries.…”

Section: Wis Electrolytes In Rechargeable Batteriesmentioning

confidence: 99%

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Rezaei

Sakong

Groß

2023

Preprint

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To model a NaOTF Water-in-Salt (WiS) electrolyte using classical Molecular Dynamics (MD) simulations, we explore various force fields where atomic polarization is accounted for at three different levels: a non-polarizable all-atom force field where polarization is only implicitly included in its Van der Waals interaction parameters, the same force field with uniformly scaled ionic charges mimicing electron polarization within a mean-field approximation, and an explicit polarizable force field where polarization is modeled via Drude oscillators. We also probe combining different polarization levels for salt ions and water: when ion polarization is described by the Drude method, water is modeled by either the non-polarizable SPC/E model or the polarizable SWM4-NDP model. The main goal is to achieve simulation stability for different force fields and investigate the influence of the force field parameters on the electrolyte properties. Force field parameters that adjust the interactions of cations or Drude pairs are found to significantly affect the electrolyte structure and its dynamic properties. This effect is primarily due to the strong dependence of the degree of salt dissociation on these parameters. Among the force fields studied in this work, we identify an efficient combination of the Drude polarizable force field with non-polarizable water models, which is sufficiently flexible to reproduce various properties of WiS solutions, while the computational cost is affordable and simulation stability is ensured over a relatively wide range of force field parameters.

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Self‐Diffusion Coefficients in Solutions of Lithium Bis(fluorosulfonyl)imide with Dimethyl Carbonate and Ethylene Carbonate

Cited by 12 publications

References 34 publications

Ion Transport in Organic Electrolyte Solutions for Lithium-ion Batteries and Beyond

Ion Transport in Organic Electrolyte Solutions for Lithium-ion Batteries and Beyond

Synthesis of gels by means of Michael addition reaction of multi‐functional acetoacetate and diacrylate compounds and their application to ionic conductive gels

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

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