Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

García, Gregorio; Aparício, Santiago

doi:10.1021/jp507146r

Cited by 25 publications

(25 citation statements)

References 57 publications

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“…Other authors have also looked at ionic liquids as dispersion and exfoliation media for graphene or fullerene using simulation [20][21][22][23][24], but the interactions or exfoliation of fluorographene have not been extensively studied by computational methods.…”

Section: Introductionmentioning

confidence: 99%

Exfoliation of graphene and fluorographene in molecular and ionic liquids

2018

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We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and in the presence of solvent. The liquid media and the nanomaterials are represented by fully flexible, atomistic force fields. From these simulations we calculate the potential of mean force, or reversible work, required to exfoliate the materials. Calculations in water and organic liquids showed that small amides (NMP, DMF) are among the best solvents for exfoliation, in agreement with experiment. We tested ionic liquids with different cation and anion structures, allowing us to learn about their solvent quality for exfoliation of the nanomaterials. First, a long alkyl side chain on the cation is favourable for exfoliation of both graphene and fluorographene. The presence of aromatic groups on the cation is also favourable for graphene. No beneficial effect was found between fluorine-containing anions and fluorographene. We also analysed the ordering of ions in the interfacial layers with the materials. Near graphene, nonpolar groups are found but also charged groups, whereas near fluorographene almost exclusively non-charged groups are found, with ionic moieties segregated to second layer. Therefore, fluorographene appears as a more hydrophobic surface, as expected.

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Section: Introductionmentioning

confidence: 99%

Exfoliation of graphene and fluorographene in molecular and ionic liquids

2018

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“…To date, investigations of the interaction between C 60 and IL phases are limited to MD simulations without experimental attempts. As a low m p below room temperature is needed, the alkyl chain introduced to the IL is very short (up to four carbon atoms), , resulting in a quite limited size of the apolar domain. The giant aggregate presented in the current work has an unprecedentedly large apolar domain given by the bulky apolar groups of the IL.…”

Section: Results and Discussionmentioning

confidence: 99%

Self-Stabilized Giant Aggregates in Water from Room-Temperature Ionic Liquids with an Asymmetric Polar–Apolar–Polar Architecture

et al. 2020

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We report the assembly of four imidazolium bromides, each of which bears a naphthyl on one side of the imidazolium cation and a branched alkyl chain on the other. This design creates a new type of amphiphilic ionic liquid with an apolar–polar–apolar structure and a low melting point (m p, <−20 °C), which has not been achieved by reported counterparts bearing linear alkyl chains. In solvent-free states, microphase segregation occurs where polar and apolar domains arrange bicontinuously as proved by molecular dynamics (MD) simulations. When dispersed in water, self-stabilized giant aggregates formed with ultrahigh colloidal stability (up to years). MD simulations provide clues of discrete bicontinuous phases within the giant aggregates. These newly discovered self-assemblies provide a heterogeneous reservoir that can accommodate guest molecules including the highly apolar fullerene C60, paving the way for a wide range of potential applications.

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“…Initial geometries of IL-C 60 systems were generated from previously published molecular dynamics simulations. 7 Thus, a cluster formed by one C 60 and ions in its first solvation shell (20 ion pairs) were extracted. Then, we selected the closest anion to the C 60 surface, while the paired cation was selected to keep the main interaction between both ions as reported in section 3.1.…”

Section: Andmentioning

confidence: 99%

“…The majority of these works are based on the applications of classic Molecular Dynamics methods (MD). 4,5,6,7,8,9,10,11 Nevertheless, Density Functional Theory (DFT) simulations 12 or quantitative structure properties relationship (QSPR) 13 studies have been also published. Among the new alternatives studied for C 60 dispersion in solvents, the recent works by Chaban et al 5 …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on the Solvation of C₆₀Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

García

Aparício

2015

J. Phys. Chem. B

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As a continuation of our previous work (J. Phys. Chem. B, 2014, 118, 11330) on the solvation of C60 by ionic liquids (ILs) using Molecular Dynamic simulations, this paper reports a systematic density functional theory (DFT) analysis on the interaction mechanism between C60 and 24 different ionic liquids (belonging to the imidazolium, piperazinium, and cholinium groups). Properties such as binding energies, charge distributions, intermolecular interactions, or electronic structure were analyzed as a function of the selected ILs. The stronger IL-C60 interactions would be related with π-π stacking between the C60 surface and anions such as salycilate ([SA]). Likewise, the electronic structure analysis pointed to a well-defined relationship between the energetics of IL-C60 systems and IL features. Therefore, ILs with deep HOMO energies as well as weak interaction between both ions would be a priori good candidates for C60 solvation. Although only short-range interactions are studied in the framework of DFT, this work provides useful information for the rational design of ILs that could exhibit suitable features as C60 solvents.

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Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

Cited by 25 publications

References 57 publications

Exfoliation of graphene and fluorographene in molecular and ionic liquids

Exfoliation of graphene and fluorographene in molecular and ionic liquids

Self-Stabilized Giant Aggregates in Water from Room-Temperature Ionic Liquids with an Asymmetric Polar–Apolar–Polar Architecture

Theoretical Study on the Solvation of C₆₀Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

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Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

Cited by 25 publications

References 57 publications

Exfoliation of graphene and fluorographene in molecular and ionic liquids

Exfoliation of graphene and fluorographene in molecular and ionic liquids

Self-Stabilized Giant Aggregates in Water from Room-Temperature Ionic Liquids with an Asymmetric Polar–Apolar–Polar Architecture