Effects of self-hydrogen bonding among formamide molecules on the UCST-type liquid–liquid phase separation of binary solutions with imidazolium-based ionic liquid, [C<sub><i>n</i></sub>mim][TFSI], studied by NMR, IR, MD simulations, and SANS

Kawano, Masahiro; Tashiro, Atsuya; Imamura, Yuki; Yamada, Moeno; Sadakane, Koichiro; Iwase, Hiroki; Matsugami, Masaru; Marekha, Bogdan A.; Idrissi, A.; Takamuku, Toshiyuki

doi:10.1039/d2cp01006b

Cited by 2 publications

(2 citation statements)

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“…The inter- and intramolecular parameters were taken from the CL&P force field provided by the same repositories. This force field was adopted from the OPLS-AA force field and suggested as a suitable force field for ionic liquids. − …”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

et al. 2022

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Multiple ion layer formation associated with molecular orientation alteration and hydrogen bonding in a supercapacitor model with 1-ethyl-3-methylimidazolium bis-(trifluoromethylsulfonyl)imide ([C 2 mim][NtF 2 ]) as a roomtemperature ionic liquid (RTIL) electrolyte has been investigated using potential-bias classical molecular dynamics (CMD) simulations. A 50-ion pair model was used to observe the molecular ion layer formation of [C 2 mim][NtF 2 ] of the simulated electrified graphite electrode. After applying the potential bias, multiple layers of [C 2 mim] + and [NtF 2 ] − formed and became more pronounced.An orientation analysis indicated that the higher potential differences play a significant role in [C 2 mim] + , especially near the negative surface. The π−π stacking interaction between [C 2 mim] + rings and graphene electrodes was clearly perceived. Principal component analysis (PCA) was introduced to address the characteristics of the layer formation, respectively, to the potential bias applied to the simulated model. PCA scores from the applied potential (ΔE = 0.0, 1.0, 2.0, 3.0, and 4.0 V) were used to group the characteristics of the atom pairing associated with the number of H-bonds between H atoms in the [C 2 mim] + cation and all atoms in the [NtF 2 ] − anion.

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Section: Methods and Computational Detailsmentioning

confidence: 99%

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

et al. 2022

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“…In the present work, we focus on the common n -alkyl-methyl-imidazolium chloride ILs (with n ∈ {2, 4, 6, 8, 10, 12}) and aim at unraveling the morphology of this specific IL family. We acknowledge previous works that investigate the structure and/or related properties of different imidazolium-based ILs or IL families. − To commence this investigation, classical nonpolarizable molecular dynamics (MD) simulations of the ILs were performed. Subsequently, cluster and aggregation analyses from TRAVIS − and AGGREGATES were carried out.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Morphology of [C_nC₁Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses

Frömbgen,

Canongia Lopes,

Kirchner

et al. 2024

J. Phys. Chem. B

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A characteristic feature of ionic liquids is their nanosegregation, resulting in the formation of polar and nonpolar domains. The influence of increasing the alkyl side chain on the morphology of ionic liquids has been the subject of many studies. Typically, the polar network (charged part of the cation and anion) constitutes a continuous subphase that partially breaks to allow the formation of a nonpolar domain with the increase of the alkyl chain. As the nonpolar network expands, the number of tails per aggregate increases until the ionic liquid percolates. In this work, we demonstrate how the complementary software packages TRAVIS and AGGREGATES can be employed in conjunction to gain insights into the size and morphology of the [C n C 1 Im]Cl family, with n ∈ {2, 4, 6, 8, 10, 12}. The combination of the two approaches rounds off the picture of the intricate arrangement and structural features of the alkyl chains.

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Effects of self-hydrogen bonding among formamide molecules on the UCST-type liquid–liquid phase separation of binary solutions with imidazolium-based ionic liquid, [C_nmim][TFSI], studied by NMR, IR, MD simulations, and SANS

Abstract: Upper critical solution temperature (UCST)-type liquid−liquid phase separation of imidazolium-based ionic liquids (ILs), 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([Cnmim][TFSI], n represents the alkyl chain length of the cation, n = 6, 8, 10,...

Cited by 2 publications

References 85 publications

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

Unraveling the Morphology of [C_nC₁Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses

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Effects of self-hydrogen bonding among formamide molecules on the UCST-type liquid–liquid phase separation of binary solutions with imidazolium-based ionic liquid, [Cnmim][TFSI], studied by NMR, IR, MD simulations, and SANS

Abstract: Upper critical solution temperature (UCST)-type liquid−liquid phase separation of imidazolium-based ionic liquids (ILs), 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([Cnmim][TFSI], n represents the alkyl chain length of the cation, n = 6, 8, 10,...

Cited by 2 publications

References 85 publications

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations

Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses

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Effects of self-hydrogen bonding among formamide molecules on the UCST-type liquid–liquid phase separation of binary solutions with imidazolium-based ionic liquid, [C_nmim][TFSI], studied by NMR, IR, MD simulations, and SANS

Unraveling the Morphology of [C_nC₁Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses