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Theoretical Computational Description of Ionic Liquids
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Theoretical Computational Description of Ionic Liquids

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Liquids".

Deadline for manuscript submissions: closed (15 February 2023) | Viewed by 18493

Special Issue Editor

Prof. Dr. Enrico Bodo

E-Mail Website
Guest Editor
Chemistry Department, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome, Italy
Interests: theoretical chemistry; molecular dynamics; ab-initio calculations; ionic liquids; computational chemistry; computational spectroscopy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The recent growth in interest from the scientific community toward ionic liquids, due to their peculiar properties that seem particularly appealing for technological applications, has led to intense computational research activities, the aims of which range from the structural description of the materials at the molecular level to the prediction of their bulk properties. Due to the inherent complexity of ionic liquids and to the sheer number of their possible variants, the computational community has employed a large array of techniques and methods to understand their behavior: from coarse-grained molecular dynamics to atomistic models, and ab-initio calculations. The main scope of this issue is to collect contributions in which a computational approach is employed to predict/compute ionic liquid properties and structure. Papers on ionic liquids mixtures, solutions of ionic liquids in other solvents, and chemical processes taking place in ionic liquids will also be considered. Submissions containing experimental data in addition to computational ones, as well as review articles by experts in the field are particularly welcome.

Prof. Enrico Bodo
Guest Editor

Manuscript Submission Information

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Keywords

  • Ionic Liquids
  • Molecular Liquids
  • Theoretical chemistry
  • Computational Chemistry
  • Ab-initio Calculations
  • Molecular Dynamics
  • Ab-initio Molecular Dynamics
  • Computational Spectroscopy

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Published Papers (5 papers)

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Research

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16 pages, 590 KiB  
Article
Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study
by Andrea Amadei, Andrea Ciccioli, Antonello Filippi, Caterina Fraschetti and Massimiliano Aschi
Molecules 2022, 27(22), 7863; https://doi.org/10.3390/molecules27227863 - 14 Nov 2022
Cited by 1 | Viewed by 1413
Abstract
A theoretical-computational procedure based on the quasi-Gaussian entropy (QGE) theory and molecular dynamics (MD) simulations is proposed for the calculation of thermodynamic properties for molecular and supra-molecular species in the gas phase. The peculiarity of the methodology reported in this study is its [...] Read more.
A theoretical-computational procedure based on the quasi-Gaussian entropy (QGE) theory and molecular dynamics (MD) simulations is proposed for the calculation of thermodynamic properties for molecular and supra-molecular species in the gas phase. The peculiarity of the methodology reported in this study is its ability to construct an analytical model of all the most relevant thermodynamic properties, even within a wide temperature range, based on a practically automatic sampling of the entire conformational repertoire of highly flexible systems, thereby bypassing the need for an explicit search for all possible conformers/rotamers deemed relevant. In this respect, the reliability of the presented method mainly depends on the quality of the force field used in the MD simulations and on the ability to discriminate in a physically coherent way between semi-classical and quantum degrees of freedom. The method was tested on six model systems (n-butane, n-butane, n-octanol, octadecane, 1-butyl-3-methylimidazolium hexafluorophosphate and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic pairs), which, being experimentally characterized and already addressed by other theoretical-computational methods, were considered as particularly suitable to allow us to evaluate the method’s accuracy and efficiency, bringing out advantages and possible drawbacks. The results demonstrate that such a physically coherent yet relatively simple method can represent a further valid computational tool that is alternative and complementary to other extremely efficient computational methods, as it is particularly suited for addressing the thermodynamics of gaseous systems with a high conformational complexity over a large range of temperature. Full article
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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20 pages, 6931 KiB  
Article
Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations
by Simone Di Muzio, Fabio Ramondo, Lorenzo Gontrani, Francesco Ferella, Michele Nardone and Paola Benassi
Molecules 2020, 25(21), 4990; https://doi.org/10.3390/molecules25214990 - 28 Oct 2020
Cited by 12 | Viewed by 2928
Abstract
We explore the structure of two ionic liquids based on the choline cation and the monoanion of the maleic acid. We consider two isomers of the anion (H-maleate, the cis-isomer and H-fumarate, the trans-isomer) having different physical chemical properties. H-maleate assumes [...] Read more.
We explore the structure of two ionic liquids based on the choline cation and the monoanion of the maleic acid. We consider two isomers of the anion (H-maleate, the cis-isomer and H-fumarate, the trans-isomer) having different physical chemical properties. H-maleate assumes a closed structure and forms a strong intramolecular hydrogen bond whereas H-fumarate has an open structure. X-ray diffraction, infrared and Raman spectroscopy and molecular dynamics have been used to provide a reliable picture of the interactions which characterize the structure of the fluids. All calculations indicate that the choline cation prefers to connect mainly to the carboxylate group through OH⋯O interactions in both the compounds and orient the charged head N(CH3)3+ toward the negative portion of the anion. However, the different structure of the two anions affects the distribution of the ionic components in the fluid. The trans conformation of H-fumarate allows further interactions between anions through COOH and CO2− groups whereas intramolecular hydrogen bonding in H-maleate prevents this association. Our theoretical findings have been validated by comparing them with experimental X-ray data and infrared and Raman spectra. Full article
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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11 pages, 2674 KiB  
Article
Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures
by Giacomo Saielli
Molecules 2020, 25(9), 2085; https://doi.org/10.3390/molecules25092085 - 29 Apr 2020
Cited by 8 | Viewed by 3638
Abstract
In this work, I have analyzed the structure of binary mixtures of 1-butyl-3-methylimidazolium chloride ionic liquid, [C4C1im]Cl, and water, using computational NMR spectroscopy. The structure of the complex fluid phase, where the ionic and hydrophobic nature of ionic liquids [...] Read more.
In this work, I have analyzed the structure of binary mixtures of 1-butyl-3-methylimidazolium chloride ionic liquid, [C4C1im]Cl, and water, using computational NMR spectroscopy. The structure of the complex fluid phase, where the ionic and hydrophobic nature of ionic liquids is further complicated by the addition of water, is first generated by classical Molecular Dynamics (MD) and then validated by calculating the NMR properties with DFT at the ONIOM(B3LYP/cc-pVTZ//B3LYP/3-21G) on clusters extracted during the MD trajectories. Three ionic liquid/water mixtures have been considered with the [C4C1im]Cl mole fraction of 1.00, 0.50, and 0.01, that is the pure ionic liquid [C4C1im]Cl, the equimolar [C4C1im]Cl/water mixture, and a diluted solution of [C4C1im]Cl in water. A good agreement is obtained with published experimental data that, at the same time, validates the structural features obtained from the MD and the force field used, and provides an example of the power of NMR spectroscopy applied to complex fluid phases. Full article
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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14 pages, 4061 KiB  
Article
Structural Features of Triethylammonium Acetate through Molecular Dynamics
by Enrico Bodo
Molecules 2020, 25(6), 1432; https://doi.org/10.3390/molecules25061432 - 21 Mar 2020
Cited by 10 | Viewed by 4728
Abstract
I have explored the structural features and the dynamics of triethylammonium acetate by means of semi-empirical (density functional tight binding, DFTB) molecular dynamics. I find that the results from the present simulations agree with recent experimental determinations with only few minor differences in [...] Read more.
I have explored the structural features and the dynamics of triethylammonium acetate by means of semi-empirical (density functional tight binding, DFTB) molecular dynamics. I find that the results from the present simulations agree with recent experimental determinations with only few minor differences in the structural interpretation. A mixture of triethylamine and acetic acid does not form an ionic liquid, but gives rise to a very complex system where ionization is only a partial process affecting only few molecules (1 over 4 experimentally). I have also found that the few ionic couples are stable and remain mainly embedded inside the AcOH neutral moiety. Full article
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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Review

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27 pages, 6006 KiB  
Review
Phase Transitions and Electrochemical Properties of Ionic Liquids and Ionic Liquid—Solvent Mixtures
by Carolina Cruz and Alina Ciach
Molecules 2021, 26(12), 3668; https://doi.org/10.3390/molecules26123668 - 16 Jun 2021
Cited by 20 | Viewed by 4726
Abstract
Recent advances in studies of ionic liquids (IL) and ionic liquid–solvent mixtures are reviewed. Selected experimental, simulation, and theoretical results for electrochemical, thermodynamical, and structural properties of IL and IL-solvent mixtures are described. Special attention is paid to phenomena that are not predicted [...] Read more.
Recent advances in studies of ionic liquids (IL) and ionic liquid–solvent mixtures are reviewed. Selected experimental, simulation, and theoretical results for electrochemical, thermodynamical, and structural properties of IL and IL-solvent mixtures are described. Special attention is paid to phenomena that are not predicted by the classical theories of the electrical double layer or disagree strongly with these theories. We focus on structural properties, especially on distribution of ions near electrodes, on electrical double layer capacitance, on effects of confinement, including decay length of a dissjoining pressure between confinig plates, and on demixing phase transition. In particular, effects of the demixing phase transition on electrochemical properties of ionic liquid–solvent mixtures for different degrees of confinement are presented. Full article
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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