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Water distribution at the electrified interface of deep eutectic solvents.

ABSTRACT: Deep eutectic solvents (DESs) are a new class of solvents with wider potential window than that of water and high electrochemical stability, making them potential candidates for a wide range of electrochemical systems. However, due to the hygroscopic nature of DESs, the presence of latent water is unavoidable. Therefore, understanding the interfacial structure and the electrosorption and distribution of residual water at the electrified interface is of great importance for the use of these solvents in electrochemical systems. Using atomistic molecular dynamics, we explore the electrosorption and distribution of different amounts of water in 1 : 2 choline chloride-urea DES (Reline) at the electrified graphene interface. We found that both the water distribution and the interfacial structure are sensitive to the electrification of the graphene electrode. As a result, it is found that for moderately charged electrodes, water shows a preferential asymmetric adsorption in the vicinity of the positively charged electrode, partly due to strong intermolecular interactions with anions through hydrogen bonds. In contrast, for highly charged electrodes, water adsorbs at both electrodes due to a strongly enhanced external electrostatic interaction between the electrodes and the water dipoles.

SUBMITTER: Mamme MH

PROVIDER: S-EPMC9417683 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Water distribution at the electrified interface of deep eutectic solvents.

Mamme Mesfin Haile MH Moors Samuel L C SLC Mernissi Cherigui El Amine EA Terryn Herman H Deconinck Johan J Ustarroz Jon J De Proft Frank F

Nanoscale advances 20190704 8

Deep eutectic solvents (DESs) are a new class of solvents with wider potential window than that of water and high electrochemical stability, making them potential candidates for a wide range of electrochemical systems. However, due to the hygroscopic nature of DESs, the presence of latent water is unavoidable. Therefore, understanding the interfacial structure and the electrosorption and distribution of residual water at the electrified interface is of great importance for the use of these solve ...[more]

PMID: 36133612

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Project description:Vibrational spectroscopic techniques, i.e., attenuated total reflectance infrared (ATR-IR), near infrared spectroscopy (NIRS) and Raman spectroscopy (RS), coupled with Partial Least Squares Regression (PLSR), were evaluated as cost-effective label-free and reagent-free tools to monitor water content in Levulinic Acid/L-Proline (LALP) (2:1, mol/mol) Natural Deep Eutectic Solvent (NADES). ATR-IR delivered the best outcome of Root Mean Squared Error (RMSE) of Cross-Validation (CV) = 0.27% added water concentration, RMSE of Prediction (P) = 0.27% added water concentration and mean % relative error = 2.59%. Two NIRS instruments (benchtop and handheld) were also compared during the study, respectively yielding RMSECV = 0.35% added water concentration, RMSEP = 0.56% added water concentration and mean % relative error = 5.13% added water concentration, and RMECV = 0.36% added water concentration, RMSEP = 0.68% added water concentration and mean % relative error = 6.23%. RS analysis performed in quartz cuvettes enabled accurate water quantification with RMECV = 0.43% added water concentration, RMSEP = 0.67% added water concentration and mean % relative error = 6.75%. While the vibrational spectroscopic techniques studied have shown high performance in relation to reliable determination of water concentration, their accuracy is most likely related to their sensitivity to detect the LALP compounds in the NADES. For instance, whereas ATR-IR spectra display strong features from water, Levulinic Acid and L-Proline that contribute to the PLSR predictive models constructed, NIRS and RS spectra are respectively dominated by either water or LALP compounds, representing partial molecular information and moderate accuracy compared to ATR-IR. However, while ATR-IR instruments are common in chemistry and physics laboratories, making the technique readily transferable to water quantification in NADES, Raman spectroscopy offers promising potential for future development for in situ, sample withdrawal-free analysis for high throughput and online monitoring.

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Water distribution at the electrified interface of deep eutectic solvents.

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Water distribution at the electrified interface of deep eutectic solvents.

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