Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study

Vicent-Luna, José Manuel; Romero-Enrique, J. M.; Calero, Sofı́a; Anta, Juan A.

doi:10.1021/acs.jpcb.7b05552

Cited by 43 publications

(32 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The MD methods are extensively applied in scientific researches to obtain in-depth knowledge behind phenomena from a molecular level [37][38][39][40][41] . In the research, MD simulations were carried out to simulate ion transport in the polyIL and IL.…”

mentioning

confidence: 99%

RETRACTED ARTICLE: Comparing ion transport in ionic liquids and polymerized ionic liquids

Xiao

Yang

Zhu

2020

Sci Rep

View full text Add to dashboard Cite

polymerized ionic liquids (polyiLs) combine the unique properties of ionic liquids (iLs) with macromolecular polymers. But anion diffusivities in polyILs can be three orders of magnitude lower than that in ILs. Endeavors to improve ion transport in polyILs urgently need in-depth insights of ion transport in polyILs. As such in the work we compared ion transport in poly (1-butyl-3-vinylimidazoliumtetrafluoroborate) (poly ([BVIM]-[BF 4 ])) polyIL and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF 4 ]) IL. The diffusivities of ions in the polyIL and IL were measured and computed. According to the results of the molecular dynamics simulations performed, in the iL the coupling motion between an anion and the ions around determines the ion diffusivities, and the ion association lifetime gives the time scale of ion transport. But in the polyiL, the hopping of an anion among cages composed of cationic branch chains determines the diffusivity, and the associated anion transport time scale is the trap time, which is the time when an anion is caught inside a cage, not the ion association lifetime, as Mogurampelly et al. regarded. The calculation results of average displacements (ADs) of the polyIL chains show that, besides free volume fraction, average amplitudes of the oscillation of chains and chain translation speed lead to various diffusivities at various temperatures.

show abstract

mentioning

confidence: 99%

RETRACTED ARTICLE: Comparing ion transport in ionic liquids and polymerized ionic liquids

Xiao

Yang

Zhu

2020

Sci Rep

View full text Add to dashboard Cite

show abstract

“…As demonstrated in a MD‐based paper by Anta and co‐workers a lot of these less favorable transport properties are due to increased ionic correlation, which leads to larger clusters, and as a result, more sluggish diffusion in the bulk . This is especially true if the IL is composed of ions with long alkyl chains, as they promote micelle formation, which negatively affects the transport …”

Section: Electrolytes For Nibsmentioning

confidence: 99%

“…[40] This is especially true if the IL is composed of ions with long alkyl chains, as they promote micelle formation, which negatively affects the transport. [41] These factors can be improved through increasing the operational temperature of the battery to temperatures well above room temperature; however, doing so also significantly adds to the operational cost of the battery, as it lowers the energy efficiency. Additionally, the synthesis of ILs can be expensive, posing further drawbacks for their use in NIBs.…”

Section: Ionic Liquid Electrolytesmentioning

confidence: 99%

Electrolytes, SEI Formation, and Binders: A Review of Nonelectrode Factors for Sodium‐Ion Battery Anodes

Bommier

2018

Small

268

181

View full text Add to dashboard Cite

Through intense effort in recent years, knowledge of Na-ion batteries has been advanced significantly, pertaining to electrodes. Often, such progress has been accompanied by using a convenient choice of electrolyte or binder. Nevertheless, it has been witnessed that "external" factors to electrodes, such as electrolytes, solid electrolyte interphase, and binders, affect the functions of electrodes profoundly. And generally, certain types of electrodes favor some electrolytes or binders. With a rapidly increasing number of publications in the area, trends in terms of electrolytes and binders are possibly exploitable. Unfortunately, the field has yet to see a review article that devotes itself to these nonelectrode aspects of Na-ion batteries. Here, the gap is filled by conducting a comprehensive review of these nonelectrode external factors, especially by looking into their correlation with electrochemical properties, such as cycle life, and first cycle coulombic efficiency. Not only are the representative reports reviewed, but also quantitative analyses on the database that are constructed are provided. With such analyses, some new data-driven perspectives are postulated, which are of great value to the community.

show abstract

“…We estimated the ionic conductivity through the Nernst‐Einstein equation, which links the conductivity with the density and diffusion properties . Additional details involving the calculation of the transport properties of the electrolytes can be found in our previous works ,. We calculated the binding energies of complexes formed by a single metal cation and different numbers of anions.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…[63] Additional details involving the calculation of the transport properties of the electrolytes can be found in our previous works. [27,64] We calculated the binding energies of complexes formed by a single metal cation and different numbers of anions. We performed consecutive energy minimization simulations, combining a steepest descent and conjugate gradient algorithms, [62] to obtain the most stable configurations.…”

Section: Simulation Detailsmentioning

confidence: 99%

Molecular Dynamics Analysis of Charge Transport in Ionic‐Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

et al. 2018

Self Cite

View full text Add to dashboard Cite

Among many other applications, room-temperature ionic liquids (ILs) are used as electrolytes for storage and energy-conversion devices. In this work, we investigate, at the microscopic level, the structural and dynamical properties of 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethanesulfonyl) imide [C PYR] [Tf N] IL-based electrolytes for metal-ion batteries. We carried out molecular dynamics simulations of electrolytes mainly composed of [C PYR] [Tf N] IL with the addition of M -[Tf N] metal salts (M=Li , Na , Ni , Zn , Co , Cd , and Al , n=1, 2, and 3) dissolved in the IL. The addition of low salt concentrations lowers the charge transport and conductivity of the electrolytes. This effect is due to the strong interaction of the metal cations with the [Tf N] anions, which allows for molecular aggregation between them. We analyze how the conformation of the [Tf N] anions surrounding the metal cations determine the charge-transport properties of the electrolyte. We found two main conformations based on the size and charge of the metal cation: monodentate and bidentate (number of oxygen atoms of the anion pointing to the metal atoms). The microscopic local structure of the M -[Tf N] aggregates influences the microscopic charge transport as well as the macroscopic conductivity of the total electrolyte.

show abstract

Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study

Cited by 43 publications

References 67 publications

RETRACTED ARTICLE: Comparing ion transport in ionic liquids and polymerized ionic liquids

RETRACTED ARTICLE: Comparing ion transport in ionic liquids and polymerized ionic liquids

Electrolytes, SEI Formation, and Binders: A Review of Nonelectrode Factors for Sodium‐Ion Battery Anodes

Molecular Dynamics Analysis of Charge Transport in Ionic‐Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations

Contact Info

Product

Resources

About