Journal of Molecular Liquids最新文献

{"title":"Synergistic enhancement mechanism of a novel mixed anionic/cationic collector in the flotation separation of fine-grained lepidolite","authors":"Zhizhao Yang ,&nbsp;Xianping Luo ,&nbsp;Hepeng Zhou ,&nbsp;Genwang Sun ,&nbsp;Louyan Shen ,&nbsp;Yongbing Zhang ,&nbsp;Xuekun Tang ,&nbsp;Zishuai Liu","doi":"10.1016/j.molliq.2025.128644","DOIUrl":"10.1016/j.molliq.2025.128644","url":null,"abstract":"<div><div>The novel mixed anionic/cationic collector of potassium lauryl sulfate (PLS) and dodecylamine (DDA) exhibited excellent selectivity in the flotation separation of fine-grained lepidolite. Micro-flotation results indicated that the flotation separation of fine-grained lepidolite was effectively achieved under neutral conditions, yielding a concentrate with a Li₂O grade of 4.55 % and a Li₂O recovery of 83.23 %. Particle size and mineral morphology analyses confirmed that the mixed collector PLS/DDA exhibited higher selectivity in enhancing the particle size of fine-grained lepidolite compared to that of feldspar and quartz. Zeta potential and Fourier transform infrared analyses indicated that PLS and DDA can co-adsorb on the surface of fine-grained lepidolite, demonstrating an excellent synergistic effect in selective adsorption. Scanning electron microscopy and energy-dispersive spectroscopy analyses verified that the mixed collector PLS/DDA effectively promoted the agglomeration of fine-grained lepidolite particles. X-ray photoelectron spectroscopy analysis proved that DDA exhibited significant adsorption capacity on the fine-grained lepidolite surface after PLS pretreatment. The selective synergistic effect of the mixed collector PLS/DDA was critical in enabling efficient flotation separation of fine-grained lepidolite. This study provided both theoretical insights and a practical method for improving the separation effect of fine-grained lepidolite.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128644"},"PeriodicalIF":5.2,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of a high-performance supramolecular polymer for the adsorption of anionic dyes and iodine: a comprehensive study","authors":"Henglong Tang ,&nbsp;Mingyue Qian ,&nbsp;Zhu Long ,&nbsp;Dan Zhang ,&nbsp;Fubao Sun ,&nbsp;Alireza Ashori ,&nbsp;Jiang Xu ,&nbsp;Hang Zhao ,&nbsp;Chang Sun","doi":"10.1016/j.molliq.2025.128635","DOIUrl":"10.1016/j.molliq.2025.128635","url":null,"abstract":"<div><div>To address the challenge of an increasingly polluted environment, this study developed an efficient adsorbent capable of removing anionic pollutants. Pillar[5]arene (P5) was synthesized and cross-linked with polyethyleneimine (PEI) to form PEI-P5, a non-porous adsorbent. Compared with porous materials, non-porous adsorbents exhibit unique advantages in selective adsorption. The synthesized PEI-P5 contains numerous amino groups and amido groups, and exhibits excellent selectivity for the adsorption of anionic pollutants. It exhibited superior adsorption performance for anionic dyes, with a 98.7 % removal rate for eosin B and a maximum adsorption capacity of 633.98 mg/g. It also demonstrated robust adsorption capabilities for I₂/KI, reaching a peak adsorption capacity of 1622.80 mg/g, and for iodine vapor, with an adsorption capacity of 5000 mg/g. Combined analysis through Independent Gradient Model based on Hirshfeld partition (IGMH) and Fourier-Transform Infrared (FTIR) spectroscopy revealed that the predominant adsorption mechanisms involve electrostatic interactions and π-π stacking interactions, while van der Waals forces, hydrogen bonds, and CH···I interactions contribute synergistically to the adsorption system. Remarkably, PEI-P5 maintained &gt;90 % removal efficiency under simulated real-world conditions and effectively adsorbed trace pollutants (50 ppb to 1 ppm), highlighting its potential for environmental remediation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128635"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mucoadhesive chitosan-modified PLGA nanoparticles loaded with green tea extract inhibit amyloid β peptide aggregation and oxidative stress","authors":"Stéphanie Andrade ,&nbsp;Maria J. Ramalho ,&nbsp;Joana A. Loureiro ,&nbsp;Maria C. Pereira","doi":"10.1016/j.molliq.2025.128650","DOIUrl":"10.1016/j.molliq.2025.128650","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is associated with amyloid β (Aβ) plaque deposition in the brain, which leads to neurotoxicity through inflammation and oxidative stress. Green tea has shown promise in treating AD due to its anti-amyloidogenic, anti-inflammatory, and antioxidant properties. However, the therapeutic efficacy of green tea extract (GTE) is limited by the low bioavailability of its main constituents and their poor ability to cross the blood-brain barrier. Nanoparticles (NPs) designed for nose-to-brain delivery offer a solution by enhancing the targeted delivery of GTE to the brain. In this study, poly(lactic-<em>co</em>-glycolic) acid (PLGA) NPs modified with chitosan (Ch) were developed for brain delivery of GTE. GTE-loaded Ch-modified PLGA NPs exhibited suitable physicochemical characteristics for brain delivery, including a spherical morphology with an average diameter of 274 ± 15 nm and a uniform size distribution. The NPs showed an encapsulation efficiency of 41 ± 8 % and a positive zeta potential of 9 ± 4 mV. They retained their colloidal stability in storage conditions for up to 3 months, and the release kinetics demonstrated a controlled and sustained release profile, with 32 ± 10 % of GTE released over 6 days. Additionally, the NPs' mucoadhesive properties were confirmed through their interactions with mucin. Importantly, the NPs exhibited strong anti-amyloidogenic activity by effectively preventing Aβ aggregation, along with an antioxidant activity of 88 ± 4 %. This study provides valuable insights into the potential of mucoadhesive PLGA NPs for GTE delivery, representing a significant advancement in therapeutic strategies for managing AD by targeting critical disease mechanisms.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128650"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular insights into the competition of CO2 and shale oil adsorption in organic matter slit nanopores: Considering the effects of moisture contents and components","authors":"Shanshan Yang ,&nbsp;Zhengfu Ning ,&nbsp;Ying Kang ,&nbsp;Kangbo Zhao ,&nbsp;Wentong Zhang","doi":"10.1016/j.molliq.2025.128631","DOIUrl":"10.1016/j.molliq.2025.128631","url":null,"abstract":"<div><div>The competitive adsorption between shale oil and CO₂ in kerogen is of great significance for CO₂ enhanced oil recovery (CO₂-EOR) and CO₂ storage. However, the mechanism of competitive adsorption in the slit nanopores of hydrated kerogen still needs to be clarified. This study constructed a slit nanopores competitive adsorption model for hydrated kerogen, used molecular dynamics (MD) methods to investigate the distribution characteristics of H₂O in kerogen matrix, employed grand canonical Monte Carlo (GCMC) methods to study the adsorption behavior of single-component CO₂, and applied equilibrium molecular dynamics (EMD) methods to analyze the competitive adsorption characteristics of CO₂ and shale oil in slit nanopores of kerogen under different moisture contents, revealing the mechanism of the influence of H₂O on the competitive adsorption of CO₂ and shale oil. The results show that for single-component CO₂, the adsorption capacity decreased with the increase in moisture content. For multi-component mixtures, the CO₂ adsorption capacity decreased first and then increased with the increase in moisture content, while the adsorption capacity of shale oil gradually decreased. The affinity of CO₂ for kerogen was stronger than that of shale oil molecules, and the ability of CO₂ to replace shale oil was improved, which promoted CO₂ storage. Long chain alkanes in shale oil were more difficult to be displaced, and the competitive adsorption of short chain alkanes with CO₂ was more significant. Using in-situ water or injecting a certain amount of water vapor can enhance the competitive adsorption capacity of CO₂. This study provides theoretical and practical basis for the green development of shale oil reservoirs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128631"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strong impact of concentration of aqueous solutions on molecular and supramolecular structure of para-aminobenzoic acid and its conjugate with 1,2-dyhidro-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxopyrimidine (drug Xymedon)","authors":"Sergey A. Katsyuba,&nbsp;Tatiana P. Gerasimova,&nbsp;Aliya M. Saitova,&nbsp;Timur I. Burganov,&nbsp;Mikhail S. Shashin,&nbsp;Vyacheslav E. Semenov","doi":"10.1016/j.molliq.2025.128643","DOIUrl":"10.1016/j.molliq.2025.128643","url":null,"abstract":"<div><div>Combined Raman, UV–Vis and quantum chemical studies of the structural flexibility of the <em>para</em>-aminobenzoic acid (PABA), 1,2-dyhidro-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxopyrimidine (Xymedon) and their conjugate in aqueous solutions revealed strong dependence of molecular and supramolecular structures of PABA and the conjugate on concentration of the solutions. Deprotonated form of PABA, i.e. PABA⁻ anion, dominates in highly diluted solutions with c ≤ 2∙10⁻⁵ M. At 2∙10⁻⁵ M &lt; c &lt; 10⁻⁴ M, PABA and PABA⁻ are at equilibrium, which steadily shifts to full predomination of neutral species upon increase of concentration till 5∙10⁻⁴ M. At c ≥ 10⁻² M PABA forms self-associated species, represented by head-to-head and stacked dimers. Highly diluted solutions of the PABA-Xymedon conjugate are shown to consist of separate PABA⁻ anions and neutral Xymedon, whereas concentrated solutions contain about 70 % of mixture of neutral PABA dimers and Xymedon molecules, and about 30 % of contact ion pairs formed by PABA⁻ anions and protonated XymedonH⁺ cations. Protonated XymedonH⁺ cation is shown to be less conformationally flexible than neutral Xymedon. Good agreement of the results of quantum chemical calculations with the experimental observations allowed identification of UV–Vis and Raman spectroscopic markers of all the above-mentioned structural entities.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128643"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solvent effect and intensity dependence on NLO behaviour of thiazole-furan chromophores: An optical limiting application","authors":"P. Aswathy ,&nbsp;I. Hubert Joe ,&nbsp;B. Narayana ,&nbsp;B.K. Sarojini ,&nbsp;K.R. Harshitha ,&nbsp;J. Clemy Monicka","doi":"10.1016/j.molliq.2025.128647","DOIUrl":"10.1016/j.molliq.2025.128647","url":null,"abstract":"<div><div>This study deals with the synthesis, structural characterization, and nonlinear optical properties of thiazole-furan-based push-pull chromophores. Experimental and computational methods have been used to investigate the unique features and potential optical limiting applications. Synthesized chromophores were confirmed using ¹H and ¹³C NMR spectroscopy. Density Functional Theory calculations in polar and nonpolar solvents were employed to evaluate how solvent interactions influence the electronic properties and stability of the molecules. Vibrational mode assignments were performed using normal coordinate analysis, providing insight into the molecular vibrations. Furthermore, Natural Bond Orbital analysis offered a detailed examination of the charge distribution and electronic delocalization patterns within the chromophoric system. The nonlinear optical properties were investigated using the <em>Z</em>-scan technique to determine their nonlinear absorption coefficients and suitability for optical limiting applications. These findings emphasize the compounds' enhanced hyperpolarizabilities, excellent thermal stability, and potential for use in advanced photonic devices. This research highlights the importance of solvent effects and molecular conformation in designing high-performance materials for next-generation photonic technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128647"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the balance between CO2 absorption capacity and kinetics in diol-based low transition temperature mixtures: The dual role of 1,2-hexanediol","authors":"Michele Ciulla ,&nbsp;Nadia Barbacane ,&nbsp;Roberto Paciotti ,&nbsp;Samanta Moffa ,&nbsp;Serena Pilato ,&nbsp;Antonella Fontana ,&nbsp;Matteo Tiecco ,&nbsp;Elisa Rossi ,&nbsp;Francesco Nencini ,&nbsp;Gianluca Ciancaleoni ,&nbsp;Pietro Di Profio ,&nbsp;Gabriella Siani","doi":"10.1016/j.molliq.2025.128649","DOIUrl":"10.1016/j.molliq.2025.128649","url":null,"abstract":"<div><div>The ability of low transition temperature mixtures (LTTMs) composed of potassium hydroxide, boric acid, 1,2-diols of varying chain lengths, and water to serve as environmentally friendly solvents for CO₂ capture was systematically investigated. CO₂ solubility was measured at 35 and 50 °C under pressures ranging from 1 to 4 MPa. Among the tested systems, the ethylene glycol (EG)-based LTTM exhibited the highest CO₂ absorption capacity, while the 1,2-hexanediol (1,2-HD)-based LTTM showed the fastest absorption kinetics, despite a lower overall uptake. Blends of EG or 1,2-propanediol (1,2-PD) with 1,2-HD demonstrated a synergistic kinetic enhancement, accelerating CO₂ uptake compared with single-diol systems. This kinetic advantage came at the expense of reduced absorption capacity relative to the parent EG- and 1,2-PD-based LTTMs, although total uptake remained higher than that of the 1,2-HD system. Notably, in the 1,2-HD-based LTTM, a shift in the CO₂ absorption mechanism from chemical to physical was observed, indicating its role as a kinetic rather than thermodynamic promoter. Preliminary computational studies support this observation, suggesting that the butyl chains of 1,2-HD molecules may (i) shield the OH groups, hindering CO₂ chemical capture, and (ii) form non-polar pockets capable of hosting CO₂ molecules, favouring their physical absorption. These findings emphasise the importance of short-chain diols in maintaining adequate absorption capacity.</div><div>Overall, this work highlights the potential of compositional tuning in LTTMs to optimise kinetic and thermodynamic performance in CO₂ capture, offering valuable insights for the rational design of green, high-performance sorbents tailored to specific process conditions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128649"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of the sulfur/oxygen-displacement synthesized Bi2S3/Bi2O3 nano catalyst and response surface methodology optimization of its photocatalytic performance toward ciprofloxacin","authors":"Fatemeh Bahmani,&nbsp;Alireza Nezamzadeh-Ejhieh,&nbsp;Mohammad Alizadeh","doi":"10.1016/j.molliq.2025.128632","DOIUrl":"10.1016/j.molliq.2025.128632","url":null,"abstract":"<div><div>The coupled Bi₂S₃/Bi₂O₃ nano-scale catalyst was fabricated via a sulfur/oxygen-displacement procedure. The as-synthesized Bi₂O₃ and Bi₂S₃ NPs and the coupled catalyst were identified by SEM, XRD, UV–Vis diffuse reflectance spectroscopy (DRS), and FT-IR. Crystallite size determination with Williamson-Hall (W<img>H) and Scherrer models gave values of 60, 51, and 63 nm (by W<img>H model), and 50, 42, and 37 nm (by Scherrer model) for Bi₂S₃, Bi₂O_3, and Bi₂S₃/Bi₂O₃, respectively. Band gap energy of Bi₂S₃ and Bi₂O₃ calculated with DRS analysis is 2.46 and 3.1 eV. X-ray maps confirmed a relatively homogenous constituent elemental distribution throughout the catalyst. The pHpzc estimation for Bi₂S₃, Bi₂O_3, and Bi₂S₃/Bi₂O₃ gave values of 6.1, 6.9, and 6.4, respectively. In the initial photodegradation experiments, the boosted photocatalytic activity of Bi₂S₃/Bi₂O₃ was obtained toward ciprofloxacin (CIP). Thus, the simultaneous effects of the vital operating variables were investigated and optimized via a response surface methodology (RSM) approach. The RSM optimal run was defined at the experimental conditions of 12 mg/L CIP solution at pH 10, catalyst dose of 1 g/L, and illumination time of 110 min. The satisfactory correlation coefficient for the applicability of the second-order polynomial model to process the data was confirmed by a high R² value of 0.9994, which proves the agreement between the RSM predicted data and the experimental results. The process kinetics was well fitted to the pseudo-first-order Hinshelwood model. Catalyst stability was confirmed because no significant difference was observed in the photo degradation activity over four consecutive reusing cycles. After all, no significant difference was observed in the photodegradation activity over four reusing runs. In the scavenging agents study, the critical decreased activity by Na₂SO₄, as an electron scavenging agent, confirmed the highest relative role of the photoinduced electrons in CIP photodegradation by the binary catalyst used.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128632"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical sensor based on electropolymerized Orange G and oxygenated carbon nanotubes for the detection of dopamine","authors":"Larissa Mondini ,&nbsp;Lízia Alana Xavier Bulin ,&nbsp;Daniela Zambelli Mezalira ,&nbsp;Eduardo Zapp","doi":"10.1016/j.molliq.2025.128642","DOIUrl":"10.1016/j.molliq.2025.128642","url":null,"abstract":"<div><div>Electropolymerization is a widely applied technique in the development of electrochemical sensors due to the formation of films that enable sensitive and selective detection and quantification of electroactive analytes. A nanocomposite film composed of electropolymerized Orange G dye and oxidized multi-walled carbon nanotubes was used to develop an electrochemical sensor. The nanocomposite film exhibited a pronounced electrocatalytic effect on the oxidation of dopamine, a critical electroactive neurotransmitter used to evaluate the effectiveness of the modified electrode as a sensor. By employing electrochemical techniques such as cyclic voltammetry, differential pulse voltammetry, and electrochemical impedance spectroscopy, the formation of the conductive polymeric film was confirmed, and the analyte response was tested at each step of sensor construction. Combining oxygenated carbon nanotubes with the Orange G polymeric film resulted in lower charge transfer resistance and reduced interference from uric acid and ascorbic acid in the dopamine signal. A detection limit of 38.2 nmol L⁻¹ was achieved for dopamine determination, along with a good recovery percentage (96.64–102.57 %) in a human serum sample matrix. Therefore, the constructed nanocomposite film showed significant potential for application as a dopamine sensor, exhibiting good repeatability (RSD = 3.6 %) and reproducibility (RSD = 6.9 %).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128642"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing extraction from cork and almond wastes: the role of water in deep eutectic solvents","authors":"Diana Rocha ,&nbsp;David S. Freitas ,&nbsp;Joana Santos ,&nbsp;Artur Ribeiro ,&nbsp;Pedro Magalhães ,&nbsp;Carla Silva","doi":"10.1016/j.molliq.2025.128634","DOIUrl":"10.1016/j.molliq.2025.128634","url":null,"abstract":"<div><div>Four deep eutectic mixtures (DES) with varying water concentrations (10 % to 50 %) were synthesized using naturally derived and biodegradable components: choline chloride:urea (ChCl:U), choline chloride:levulinic acid (ChCl:Lev), betaine:levulinic acid (Bet:Lev), and glycerol:phosphoric acid (Gly:Ph). These ternary mixtures, designed as greener alternatives to conventional solvents, were tested as substitutes of anhydrous DES to extract bioactives from agro-industrial residues, specifically cork and almond by-products and analyzed by HPLC-MS. As water content increased, conductivity rose while viscosity, density, and refractive index decreased. Water addition lowered melting temperature of DES, suggesting structural disruption or modification of molecular packing. FTIR-ATR and ¹H NMR confirmed hydrogen bonding in the ternary system. High concentrations of phenolics, including protocatechuic acid and vanillin, were identified in cork extracts (DES 2 and 3 with 50 % water). In almond extracts, protocatechuic acid, catechin, and isorhamnetin-3-O-rutinoside were the primary compounds identified (DES 2 and 3 with 50 % water). DES-H₂O mixtures demonstrated higher extraction yields, resulting in extracts with higher phenolic and flavonoid content and enhanced antioxidant activity compared to anhydrous DES.</div><div>These findings highlight the potential of DES-H₂O mixtures as sustainable, green and high-efficiency solvents alternatives, offering an environmentally friendly approach aligned with circular economy and green extraction technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128634"},"PeriodicalIF":5.2,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}