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Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations.

ABSTRACT: In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl^- anion plays a key role in the formation of DESs. Also, the structural stability of deep eutectic solvents based on fatty acids (FAs) and choline chloride (Ch⁺Cl^-) at different ratios was investigated in water using molecular dynamics simulations. We observed that the interaction between the chloride anion and the hydroxyl group of the cation leads to the transition of HBA to the water-rich phase. These atomic sites have important rule in the stability of the eutectic mixtures based on FAs and Cl^- anion. However, it seems that the binary mixtures with the mole percent at 30% of [Ch⁺Cl^-] and 70% of FAs have more stability than other ratios.

SUBMITTER: Barani Pour S

PROVIDER: S-EPMC10167259 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations.

Barani Pour Samaneh S Jahanbin Sardroodi Jaber J Rastkar Ebrahimzadeh Alireza A Pazuki Gholamreza G

Scientific reports 20230508 1

In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl- anion plays a key role in the formation of DESs. Also, the structural stability of deep eutectic solvents based on fatty acids (FAs) and choline chloride (Ch+Cl-) at different ratios was investigated in water using molecular dynamics simulations. We observed that the interaction between the chloride ani ...[more]

PMID: 37156805

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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.

Dataset Information

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations.

Publications

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations.

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