Dataset Information

Excess chemical potential of thiophene in [C₄MIM] [BF₄, Cl, Br, CH₃COO] ionic liquids, determined by molecular simulations.

ABSTRACT: The excess chemical potential of thiophene in imidazolium-based ionic liquids [C₄mim][BF₄], [C₄mim][Cl], [C₄mim][Br], and [C₄mim][CH₃COO] were determined by means of molecular dynamics in conjunction with free energy perturbation techniques employing non-polarizable force fields at 300 K and 343.15 K. In addition, energetic and structural analysis were performed such as: interaction energies, averaged noncovalent interactions, radial, and combined distribution functions. The results from this work revealed that the ionic liquids (ILs) presenting the most favorable excess chemical potentials ([C₄mim][BF₄], [C₄mim][CH₃COO]) are associated with the strongest energetic interaction between the thiophene molecule and the ionic liquid anion, and with the weakest energetic interaction between the thiophene molecule and the ionic liquid cation.

SUBMITTER: Velarde-Salcedo MV

PROVIDER: S-EPMC9040597 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations.

Velarde-Salcedo Marco V MV Sánchez-Badillo Joel J Gallo Marco M López-Lemus Jorge J

RSC advances 20210902 47

The excess chemical potential of thiophene in imidazolium-based ionic liquids [C4mim][BF4], [C4mim][Cl], [C4mim][Br], and [C4mim][CH3COO] were determined by means of molecular dynamics in conjunction with free energy perturbation techniques employing non-polarizable force fields at 300 K and 343.15 K. In addition, energetic and structural analysis were performed such as: interaction energies, averaged noncovalent interactions, rad ...[more]

PMID: 35479577

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Project description:In this work a series of thermodynamic, structural, and dynamical properties for the 1-butyl-3-methylimidazolium trifluoroacetate ([C4mim][CF3COO]) and 1-butyl-3-methylimidazolium bromide, ([C4mim][Br]) ionic liquids (ILs) were calculated using Non-polarizable Force Fields (FF), parameterized using a methodology developed previously within the research group, for condensed phase applications. Properties such as the Vapor-Liquid Equilibrium (VLE) curve, critical points (ρ c, T c), Radial, Spatial and Combined Distribution Functions and self-diffusion coefficients were calculated using Equilibrium Molecular Dynamics simulations (EMD); other properties such as shear viscosities and thermal conductivities were calculated using Non-Equilibrium Molecular Dynamics simulations (NEMD). The results obtained in this work indicated that the calculated critical points are comparable with those available in the literature. The calculated structural information for these two ILs indicated that the anions interact mainly with hydrogen atoms from both the imidazolium ring and the methyl chain; the bromide anion displays twice the hydrogen coordination number than the oxygen atoms from the trifluoroacetate anion. Furthermore, Non-Covalent interactions (NCI index), determined by DFT calculations, revealed that some hydrogen bonds in the [C4mim][Br] IL displayed similar strength to those in the [C4mim][CF3COO] IL, in spite of the shorter O--H distances found in the latter IL. The majority of the calculated transport properties presented reasonable agreement with the experimental available data. Nonetheless, the self-diffusion coefficients determined in this work are under-estimated with respect to experimental values; however, by escalating the electrostatic atomic charges for the anion and cation to ±0.8e, only for this property, a remarkable improvement was obtained. Experimental evidence was recovered for most of the calculated properties and to the best of our knowledge, some new predictions were done mainly in thermodynamic states where data are not available. To validate the FF, developed previously within the research group, dynamic properties were also evaluated for a series of ILs such as [C4mim][PF6], [C4mim][BF4], [C4mim][OMs], and [C4mim][NTf2] ILs.

Dataset Information

Excess chemical potential of thiophene in [C₄MIM] [BF₄, Cl, Br, CH₃COO] ionic liquids, determined by molecular simulations.

Publications

Excess chemical potential of thiophene in [C<sub>4</sub>MIM] [BF<sub>4</sub>, Cl, Br, CH<sub>3</sub>COO] ionic liquids, determined by molecular simulations.

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