Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations

Ferreira, Pedro H.L.; Sampaio, Abner Massari; Siqueira, Leonardo José Amaral de

doi:10.1016/j.electacta.2022.139982

Cited by 15 publications

(5 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…8,10 The interactions between the electrolyte and the electrode are less well known and studied, despite their importance for accurately determining the physical properties of the interface, but the same force fields are generally used without further reparameterization. [11][12][13][14] However, previous simulations have shown that modifying the short-range water-carbon interaction energy changes the contact angle of a water droplet on a graphite surface, 15 and similar results have been found for ILs on graphene. 16 Other studies have shown that the van der Waals (vdW) strength modulates the structure of the electrochemical double layer (EDL), as well as the capacitance of aqueous electrolytes or pure ILs in contact with planar electrodes.…”

Section: Introductionsupporting

confidence: 72%

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Bacon

Serva

Merlet

et al. 2023

Electrochimica Acta

View full text Add to dashboard Cite

Section: Introductionsupporting

confidence: 72%

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Bacon

Serva

Merlet

et al. 2023

Electrochimica Acta

View full text Add to dashboard Cite

Section: Introductionsupporting

confidence: 72%

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Bacon

Serva

Merlet

et al. 2022

Preprint

View full text Add to dashboard Cite

The performance of supercapacitors is governed by the structure and dynamics of ions at the solid/liquid interface. At the molecular scale, these properties result from a subtle combination of electrolyte--electrolyte and electrolyte--electrode interactions. Although the former are well captured by conventional force fields, validated against experiments, the latter are much more difficult to parameterize accurately. In this work, by using constant potential classical molecular dynamics, we investigate the effect of the strength of the electrode-electrolyte van der Waals interactions on the interfacial properties for a system composed of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid and a graphite electrode. We show that stronger van der Waals interactions lead to a decrease in the exchange of co-ions by counter-ions with the increase of potential difference and, thus, to a lower capacitance of the devices. The ion exchange dynamics is strongly affected, but the charging rate remains constant over the whole range of studied parameters. This study emphasizes the need for a careful parameterization of force fields for electrode materials in future classical molecular dynamics studies.

show abstract

“…Recently, mixed ILs have been investigated 40 , 41 because these materials may have special applications, such as in supercapacitors. 42 In the present method, the conversion efficiency could be controlled by adjusting the applied current, and so this system was assessed as a means of obtaining mixed ILs ( Figure 6 ). Specifically, the proportions of Cl – and NO 3 – in the product were varied by changing the applied current, confirming that mixed ILs having specific ion ratios could be synthesized simply by modifying the current.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Recently, mixed ILs have been investigated , because these materials may have special applications, such as in supercapacitors . In the present method, the conversion efficiency could be controlled by adjusting the applied current, and so this system was assessed as a means of obtaining mixed ILs (Figure ).…”

Section: Results and Discussionmentioning

confidence: 99%

Electrodialytic Universal Synthesis of Highly Pure and Mixed Ionic Liquids

2022

View full text Add to dashboard Cite

Ionic liquids (ILs) have attracted significant attention from researchers in various fields as a result of their unique properties. As new and important applications are identified for these materials, there is also a drive to develop methods for accessing a wider range of ILs. However, despite this demand, only a few techniques have so far been reported and, more importantly, general but efficient processes for IL synthesis have been lacking. Thus, it would be beneficial to devise a cost-effective, environmentally friendly means of producing a wide variety of pure ILs. The present work demonstrates a general purpose electrodialysis approach to the formation of highly pure ILs, based on the formation of nine different ILs from various combinations of cations and anions. In each case, the IL is obtained with a purity of greater than 99%. This method offers the advantages of avoiding the use of hazardous organic solvents and eliminating tedious and costly purification processes. Unlike conventional methods, this membrane-based technology also prevents the generation of side products. Mixed ILs have many potential applications, and the present technique readily generates various mixed ILs based on a simple adjustment of the applied current.

show abstract

Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations

Cited by 15 publications

References 45 publications

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Electrodialytic Universal Synthesis of Highly Pure and Mixed Ionic Liquids

Contact Info

Product

Resources

About