Competitive solvation of the imidazolium cation by water and methanol

Chaban, Vitaly V.

doi:10.1016/j.cplett.2015.01.051

Cited by 33 publications

(24 citation statements)

References 55 publications

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“…This is also the case in imidazolium-and pyridinium-based RTILs. 12,31,32 Indeed, this group appears nearly neutral. For this reason, longer hydrocarbon chains can be avoided in simulaion, in order to save computational resources.…”

Section: Resultsmentioning

confidence: 96%

Are Fluorination and Chlorination of Morpholinium-Based Ionic Liquids Favorable?

Chaban

Prezhdo

2015

J. Phys. Chem. B

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Room-temperature ionic liquids (RTILs) constitute a fine-tunable class of compounds. Morpholinium-based cations are new to the field. They are promising candidates for electrochemistry, micellization, and catalytic applications. We investigate halogenation (fluorination and chlorination) of the N-ethyl-N-methylmorpholinium cation from the thermodynamics perspective. We find that substitutional fluorination is much more energetically favorable than substitutional chlorination, although the latter is also a permitted process. Although all halogenations at different locations are possible, they are not equally favorable. Furthermore, the trends are not identical in the case of fluorination and chlorination. We link the thermodynamic observables to electron density distribution within the investigated cation. The reported insights are based on the coupled-cluster technique, which is a highly accurate and reliable electron-correlation method. Novel derivatives of the morpholinium-based RTILs are discussed, motivating further efforts in synthetic chemistry.

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Section: Resultsmentioning

confidence: 96%

Are Fluorination and Chlorination of Morpholinium-Based Ionic Liquids Favorable?

Chaban

Prezhdo

2015

J. Phys. Chem. B

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“…Investigation of the sodium salts mixed with RTILs was conducted by the PM7-MD simulation method [20][21][22][23]. The trajectories of 300-400 ps each were recorded at 300 K, whereas constant temperature was maintained by the Anderson temperature coupling procedure with a relaxation constant of 50 fs [24].…”

Section: Methodsmentioning

confidence: 99%

Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding

Chaban

Andreeva²

2016

J Mol Model

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Recent success of the sodium-ion batteries fosters an academic interest for their investigation. Room-temperature ionic liquids (RTILs) constitute universal solvents providing non-volatility and non-flammability to electrolytes. In the present work, we consider four families of RTILs as prospective solvents for NaBF4 and NaNO3 with an inorganic salt concentration of 25 and 50 mol%. We propose a methodology to rate RTILs according to their solvation capability using parameters of the computed radial distribution functions. Hydrogen bonds between the cations and the anions of RTILs were found to indirectly favor sodium solvation, irrespective of the particular RTIL and its concentration. The best performance was recorded in the case of cholinium nitrate. The reported observations and correlations of ionic structures and properties offer important assistance to an emerging field of sodium-ion batteries. Graphical Abstract Sodium-ion electrolytes.

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“…In this case, the recently implemented PM7‐MD method constitutes a suitable alternative due to its lower computational cost . PM7‐MD was successfully applied to a significant number of problems, such as ionic liquids, gas capture, noble metal nanostructures, etc. These problems require sampling of the phase space in a given atomic ensemble and inclusion of a thermal motion (entropic) effect.…”

Section: Methodsmentioning

confidence: 99%

Epoxy resin‐cement paste composite for wellbores: Evaluation of chemical degradation fostered carbon dioxide

et al. 2017

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Excessive carbon dioxide (CO2) environmental emission can be partially solved using carbon geological storage technologies. Up‐to‐date materials in CO2 injection wells are strongly susceptible to acidic attacks causing their irreversible damage over a long time scale. This study investigates degradation by CO2 of epoxy resin‐cement paste composites at elevated pressure (50 bar) and temperature (70°C) to mimic wellbore conditions. The effect of epoxy resins on cement carbonation was evaluated by phenolphthalein test, field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and numerical simulations. According to electronic‐structure‐based molecular dynamics simulations, the epoxy resin forms a separate phase that blocks potential reaction sites between the cement and CO2. Thanks to CO2‐phobic behavior, the resin repels CO2 and minimizes cement damage due to degradation process. The optimal content of epoxy resin in the cement paste was up to 30% w/w. The reported results provide clear guidelines for further evolution of reinforced cements for use in CO2 injection wellbores. © 2017 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Competitive solvation of the imidazolium cation by water and methanol

Cited by 33 publications

References 55 publications

Are Fluorination and Chlorination of Morpholinium-Based Ionic Liquids Favorable?

Are Fluorination and Chlorination of Morpholinium-Based Ionic Liquids Favorable?

Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding

Epoxy resin‐cement paste composite for wellbores: Evaluation of chemical degradation fostered carbon dioxide

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