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

Deadline for manuscript submissions: closed (31 March 2023) | Viewed by 8356

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Special Issue Editors

Prof. Dr. Darren A. Walsh

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Guest Editor

University of Nottingham, Nottingham, UK
Interests: electrocatalysis; ionic-liquid electrochemistry; supercapacitors; redox flow batteries; nanostructured electrodes

Prof. Dr. Issei Nakamura

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Guest Editor

Department of Physics, Michigan Technological University, Houghton, MI 49931, USA
Interests: self-assembly of macromolecules; ion solvation in liquids ; dielectric response of molecules under external electrostatic fields electrochemistry related to energy storage; computer simulations for macromolecular systems; radiation biology; biological physics

Special Issue Information

Dear Colleagues,

Ion solvation is a crucial feature of a range of chemical and physical phenomena, and our ever-growing interest in this area has led to the development of new experimental techniques, molecular theories, and computational methods. However, we still face challenges in understanding the nature of ion solvation and its impact on the development of new materials, technologies, and processes. These problems are exacerbated by the breadth of our existing knowledge in this area and the apparent disparity between disciplines in which ion solvation plays key roles. The solution is to encourage effective communication between the various communities that are interested in ion solvation. Accordingly, this Special Issue will act as a much needed resource for all researchers interested in ion solvation and related phenomena. Examples of the topics that will be covered are listed below.

Prof. Dr. Darren A. Walsh
Prof. Dr. Issei Nakamura
Guest Editors

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Keywords

ionic liquid/deep eutectic solvent
(polymer) electrolytes
electric polarization of ionic media
dielectric behavior
environmental science of dissolved ions
ion solvation in electrochemistry and separation science
machine learning

Published Papers (3 papers)

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Research

13 pages, 11623 KiB

Open AccessArticle

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

by Diego T. Gomez, Lawrence R. Pratt, David M. Rogers and Susan B. Rempe

Molecules 2021, 26(11), 3087; https://doi.org/10.3390/molecules26113087 - 21 May 2021

Cited by 5 | Viewed by 2092

Abstract

With a longer-term goal of addressing the comparative behavior of the aqueous halides F

^{-}

, Cl

^{-}

, Br

^{-}

, and I

^{-}

on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for [...] Read more.

With a longer-term goal of addressing the comparative behavior of the aqueous halides F

^{-}

, Cl

^{-}

, Br

^{-}

, and I

^{-}

on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal

{(H_{2} O)}_{n} X

clusters, with X = Cl

^{-}

, Br

^{-}

, and I

^{-}

, exhibit surface hydration structures. Computed free energies, based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (ab initio molecular dynamics) simulation stream. This rough-landscape procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect addressed. Nevertheless, this procedure can break down when

n ≳ 4

, with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of

{(H_{2} O)}_{n} X

clusters, including ramified structures natural in physical cluster theories. With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction. Full article

(This article belongs to the Special Issue Ion Solvation)

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32 pages, 7490 KiB

Open AccessArticle

Viscosity of Ionic Liquids: Application of the Eyring’s Theory and a Committee Machine Intelligent System

by Seyed Pezhman Mousavi, Saeid Atashrouz, Menad Nait Amar, Abdolhossein Hemmati-Sarapardeh, Ahmad Mohaddespour and Amir Mosavi

Molecules 2021, 26(1), 156; https://doi.org/10.3390/molecules26010156 - 31 Dec 2020

Cited by 27 | Viewed by 3159

Abstract

Accurate determination of the physicochemical characteristics of ionic liquids (ILs), especially viscosity, at widespread operating conditions is of a vital role for various fields. In this study, the viscosity of pure ILs is modeled using three approaches: (I) a simple group contribution method based on temperature, pressure, boiling temperature, acentric factor, molecular weight, critical temperature, critical pressure, and critical volume; (II) a model based on thermodynamic properties, pressure, and temperature; and (III) a model based on chemical structure, pressure, and temperature. Furthermore, Eyring’s absolute rate theory is used to predict viscosity based on boiling temperature and temperature. To develop Model (I), a simple correlation was applied, while for Models (II) and (III), smart approaches such as multilayer perceptron networks optimized by a Levenberg–Marquardt algorithm (MLP-LMA) and Bayesian Regularization (MLP-BR), decision tree (DT), and least square support vector machine optimized by bat algorithm (BAT-LSSVM) were utilized to establish robust and accurate predictive paradigms. These approaches were implemented using a large database consisting of 2813 experimental viscosity points from 45 different ILs under an extensive range of pressure and temperature. Afterward, the four most accurate models were selected to construct a committee machine intelligent system (CMIS). Eyring’s theory’s results to predict the viscosity demonstrated that although the theory is not precise, its simplicity is still beneficial. The proposed CMIS model provides the most precise responses with an absolute average relative deviation (AARD) of less than 4% for predicting the viscosity of ILs based on Model (II) and (III). Lastly, the applicability domain of the CMIS model and the quality of experimental data were assessed through the Leverage statistical method. It is concluded that intelligent-based predictive models are powerful alternatives for time-consuming and expensive experimental processes of the ILs viscosity measurement. Full article

(This article belongs to the Special Issue Ion Solvation)

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14 pages, 2374 KiB

Open AccessArticle

The Proton Dissociation of Bio-Protic Ionic Liquids: [AAE]X Amino Acid Ionic Liquids

by Ting He, Cheng-Bin Hong, Peng-Chong Jiao, Heng Xiang, Yan Zhang, Hua-Qiang Cai, Shuang-Long Wang and Guo-Hong Tao

Molecules 2021, 26(1), 62; https://doi.org/10.3390/molecules26010062 - 25 Dec 2020

Cited by 1 | Viewed by 2523

Abstract

[AAE]X composed of amino acid ester cations is a sort of typically “bio-based” protic ionic liquids (PILs). They possess potential Brønsted acidity due to the active hydrogens on their cations. The Brønsted acidity of [AAE]X PILs in green solvents (water and ethanol) at room temperature was systematically studied. Various frameworks of amino acid ester cations and four anions were investigated in this work from the viewpoint of structure–property relationship. Four different ways were used to study the acidity. Acid dissociation constants (pK_a) of [AAE]X determined by the OIM (overlapping indicator method) were from 7.10 to 7.73 in water and from 8.54 to 9.05 in ethanol. The pK_a values determined by the PTM (potential titration method) were from 7.12 to 7.82 in water. Their Hammett acidity function (H₀) values (0.05 mol·L⁻¹) were about 4.6 in water. In addition, the pK_a values obtained by the DFT (proton-transfer reactions) were from 7.11 to 7.83 in water and from 8.54 to 9.34 in ethanol, respectively. The data revealed that the cationic structures of [AAE]X had little effect and the anions had no effect on the acidity of [AAE]X. At the same time, the OIM, PTM, Hammett method and DFT method were reliable for determining the acidic strength of [AAE]X in this study. Full article

(This article belongs to the Special Issue Ion Solvation)

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