Journal of Molecular Liquids最新文献

{"title":"Unveiling the biomedical and photocatalytic properties of copper(II) imidazole complex-functionalized TiO2 nanoparticles","authors":"Devanshi Chhabria ,&nbsp;Ganeshraja Ayyakannu Sundaram ,&nbsp;Dhanraj Ganapathy ,&nbsp;Prabhalakshmi Balasubramaniyan","doi":"10.1016/j.molliq.2025.127368","DOIUrl":"10.1016/j.molliq.2025.127368","url":null,"abstract":"<div><div>The development of multifunctional nanoparticles (NPs) with enhanced biological and photocatalytic activities is crucial for biomedical and environmental applications. This study investigates the biomedical and photocatalytic potential of TiO₂ NPs grafted with a copper(II) imidazole complex, focusing on cytotoxicity, anti-inflammatory, antioxidant, and photocatalytic properties. The Cu-TiO₂ NPs exhibited significant biological and photocatalytic enhancements. Cytotoxicity assays on NSCLC cell lines revealed dose-dependent effects, with 47 % cytotoxicity at 300 µg/mL, increasing to 72 % at 500 µg/mL. Anti-inflammatory assessments via BSA denaturation assays showed 19 % inhibition at 100 µg/mL, rising to 78 % at 500 µg/mL, nearing cholecalciferol’s 84 %. The antioxidant capacity, measured through DPPH radical scavenging, demonstrated 42 % inhibition at 300 µg/mL and 68 % at 500 µg/mL, significantly surpassing the Cu(II) precursor complex but slightly below ascorbic acid’s 84 %. Photocatalytic degradation of Rhodamine B under UV irradiation achieved 86.4 % efficiency within 60 min, exceeding TiO₂ (45.4 %) and the RhB blank (14.7 %), with kinetic analysis confirming a pseudo-first-order reaction (k = 0.033 min⁻¹ for Cu-TiO₂ vs. 0.011 min⁻¹ for TiO₂). Phenol degradation tests further demonstrated 70 % removal efficiency, highlighting wastewater treatment potential. Notably, radical scavenger studies identified hydroxyl radicals (<img>OH) as the primary reactive species, confirming the environmentally safe mechanism of photocatalysis. Importantly, the Cu-TiO₂ NPs have the added advantage of being biocompatible, making them a promising candidate for environmental remediation without negatively impacting living organisms. These findings underscore the significant cytotoxic, anti-inflammatory, antioxidant, and photocatalytic capabilities of Cu-TiO₂ nanoparticles, emphasizing their potential for cancer therapy, inflammation management, oxidative stress reduction, and environmental remediation, with future in vivo studies and mechanistic explorations essential to optimizing their therapeutic efficacy and photocatalytic performance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127368"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628919","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":"Glyphosate and AMPA sorption onto synthetic iron (oxyhydr)oxides: A comparative study","authors":"Alana Deduck Cicilinski ,&nbsp;Vander Freitas Melo ,&nbsp;Patricio Peralta-Zamora","doi":"10.1016/j.molliq.2025.127303","DOIUrl":"10.1016/j.molliq.2025.127303","url":null,"abstract":"<div><div>Glyphosate (GLY) and its metabolite AMPA are highly soluble in water, potentially facilitating their transport through soil. However, the strong reactivity of their phosphonic and carboxylic groups promotes interactions with organic and inorganic soil components, significantly limiting mobility and effectively preventing leaching. This study evaluates the sorption of GLY and AMPA on synthetic colloids, specifically goethite (Gt, α-FeOOH), hematite (Hm, α-Fe₂O₃) and ferrihydrite (Fh, Fe₅HO₈·4H₂O). The sorption of GLY and AMPA on Fe oxides is kinetically favored, being mainly controlled by the intraparticle diffusion process. AMPA generally fits better to the Freundlich model, indicating electrostatic interactions and the formation of outer-sphere complexes. In contrast, GLY aligns more closely with the Langmuir-Freundlich or Langmuir model, suggesting specific chemical interactions, likely involving ligand exchange between the oxygen of the phosphonic group and the biprotonated ferric hydroxyl group (Fe–OH₂^+0.5). The results indicate that Fe oxides exhibit similar adsorption capacities for GLY.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127303"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591864","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":"Electrospinning of gelatin fine fibers loaded with hop waste extract: Development, characterization, and application as antioxidant chitosan bilayer films","authors":"Aline Oliveira Silva Iahnke,&nbsp;Micheli Legemann Monte,&nbsp;Tito Roberto Sant’Anna Cadaval,&nbsp;Luiz Antonio Almeida Pinto","doi":"10.1016/j.molliq.2025.127364","DOIUrl":"10.1016/j.molliq.2025.127364","url":null,"abstract":"<div><div>The present work demonstrated the potential of recovering bioactive compounds from hop waste extract using green solvents and incorporating them into fine gelatin fibers. The fine fibers were deposited on chitosan films, producing a bilayer film. Afterward, the bilayer film was characterized and applied as an antioxidant. Hop waste extract was characterized by lipid content, total phenolic content, and total flavonoid content. The extract was a good source of flavonoids (&gt;8.4 mg QE g⁻¹). Electrospinning solutions were characterized by viscosity and electrical conductivity. Fine gelatin fibers loaded with hop waste extract as a source of an antioxidant agent were developed using the electrospinning method. The operational conditions were conducted under 22.4 kV, needle tip-to-collector distance of 13.75 cm, and flow rate of 1.2 mL h⁻¹). Electrospinning of pure gelatin and gelatin incorporated with hop waste extract solutions was formed on the chitosan films. The fibers obtained by the electrospinning process were evaluated by the properties of thickness, color, morphology, thermal stability, functional groups, and hop extract incorporation efficiency. Bilayer films were characterized by thickness, tensile strength, elongation-at-break, water vapor permeability, and morphology. The antioxidant activity against the DPPH radical of fibers loaded with bioactive compounds improved by 71.1 % compared to the pure gelatin fiber. Selected electrospinning solutions were collected on chitosan films to produce antioxidant bilayer films. Compared to the pure chitosan film, the bilayer film elongation increased by 65 %, and antioxidant activity increased by 85 %.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127364"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610010","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 behavior of molybdenum ions and their coordination structures in NaCl-KCl melt containing fluoride ions","authors":"Huakui Zhang ,&nbsp;Zepeng Lv ,&nbsp;Shaolong Li ,&nbsp;Jilin He ,&nbsp;Kun Yang ,&nbsp;Yong Fan ,&nbsp;Jianxun Song","doi":"10.1016/j.molliq.2025.127375","DOIUrl":"10.1016/j.molliq.2025.127375","url":null,"abstract":"<div><div>In the process of electrolytic extraction and refining of molybdenum metal, molybdenum ions exhibit diverse valence states and are involved in complex coordination reactions with various electrolyte ions, leading to intricate forms of existence and electrochemical behavior. In this study, the electrolyte composition was adjusted by precisely controlling the addition of fluoride ions, allowing for an in-depth investigation of their influence on the reduction kinetics of Mo(V) ions and the coordination environment within the molten salt. The introduction of fluoride ions was observed to streamline the reduction mechanism of high-valent molybdenum ions, simplifying their previously complex multi-step reduction pathway to a more efficient single-step process. The initial reaction of Mo(V) ions under varying concentrations of fluoride ions was identified as a diffusion-controlled reversible process, with the diffusion coefficient decreasing as fluoride ion concentration increased. Moreover, fluoride ions demonstrate greater polarizability than chloride ions, facilitating the formation of stable coordination compounds with molybdenum ions, as evidenced by XPS analysis and first-principles molecular dynamics methods. As fluoride ion concentration increases, the coordination structure of molybdenum progressively shifts from Mo–Cl to Mo–F bonds, thereby influencing the charge transfer and ion diffusion dynamics of high-valent molybdenum ions. This study provides valuable new insights for the selection of electrolytes in the molten salt electrolytic extraction and refining process of molybdenum metal.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127375"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620376","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":"High circularly polarized luminescence based on hydrogen-bonding columnar mesophase of an AIE-active mesogen with stronger D-A structure","authors":"Hongyu Guo ,&nbsp;Yanling Huang ,&nbsp;Liangbin Lin ,&nbsp;Shibing Chen ,&nbsp;Fafu Yang","doi":"10.1016/j.molliq.2025.127323","DOIUrl":"10.1016/j.molliq.2025.127323","url":null,"abstract":"<div><div>A high luminescence asymmetry factor (g_lum) and an excellent luminescence quantum yield in aggregated state are crucial factors for evaluating the application potential of circularly polarized luminescence (CPL) materials, yet achieving both simultaneously remains challenging. In this work, two AIE-active fluorogens based on two conjugated cyano-distyrylbenzenes attaching one or two cholesterol moieties with amide groups as spacers (<strong>BiCDB-1Ch</strong> and <strong>BiCDB-2Ch</strong>) were designed and synthesized. Both <strong>BiCDB-1Ch</strong> and <strong>BiCDB-2Ch</strong> showed the excellent CPL properties in aggregated states based on their hydrogen-bonding columnar liquid crystalline self-assembly. The absolute fluorescence quantum yield of <strong>BiCDB-1Ch</strong> with stronger D-A structure was 0.43 and the g_lum value was as high as 0.30, which was the highest one among the reported columnar CPL liquid crystals. The detailed liquid crystalline self-assembly behaviour and the mechanism of efficient chirality transfer and amplification were elucidated, providing a strategic approach for developing the novel liquid crystalline materials with superior CPL performance.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127323"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620917","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":"Eutectic electrolytes composed of trifluoroacetamides and lithium bis(fluorosulfonyl)amide","authors":"Kazuki Yoshii ,&nbsp;Yuta Maeyoshi ,&nbsp;Takuya Uto ,&nbsp;Toshiyuki Moriuchi","doi":"10.1016/j.molliq.2025.127369","DOIUrl":"10.1016/j.molliq.2025.127369","url":null,"abstract":"<div><div>Eutectic electrolytes with high Li-salt concentrations are promising candidates for next-generation batteries. Amide-based eutectic electrolytes have insufficient oxidative stability for use alongside high-voltage positive electrode materials in Li-ion batteries, and their solution structures remain unknown. In this study, we investigate the solution structures and physicochemical properties of eutectic electrolytes with different molar ratios of lithium bis(fluorosulfonyl)amide (LiFSA) and different trifluoroacetamide (TFAA) derivatives and demonstrate their electrochemical stabilities. The crystal structure analysis of LiFSA:TFAA = 1:1, performed for the first time in literature, reveals a hydrogen-bonding network. A LiFSA:<em>N</em>-methyltrifluoroacetamide (MTFAA) = 1:1.5 eutectic electrolyte exhibits reversible deposition and dissolution of Li and high electrochemical oxidative stability. A cell with LiNi_0.5Mn_1.5O₄ and graphite electrodes and a LiFSA:MTFAA = 1:1.5 eutectic electrolyte is stable for 100 charge/discharge cycles, that is the first example that charge and discharge of a high-voltage cathode material has been achieved in an electrolyte with hydrogen bonds without any additives. The findings will promote the development of eutectic electrolytes for applications in next-generation energy storage devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127369"},"PeriodicalIF":5.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628918","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":"Solubility and dissociation of ionic liquids in epoxides and cyclic carbonate by molecular dynamics simulation","authors":"Sergio Dorado-Alfaro ,&nbsp;Elisa Hernández ,&nbsp;Jesús Algaba ,&nbsp;Pablo Navarro ,&nbsp;Felipe J. Blas ,&nbsp;José Palomar","doi":"10.1016/j.molliq.2025.127322","DOIUrl":"10.1016/j.molliq.2025.127322","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Climate emergency has led to the investigation of CO&lt;sub&gt;2&lt;/sub&gt; valorization routes. A competitive process included in this framework is the catalytic CO&lt;sub&gt;2&lt;/sub&gt; cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids (ILs) have been postulated to be a competitive choice. Nevertheless, the structure-performance relation for different ILs is still a topic of debate, being the cation-anion dissociation constant a key descriptor. In this work, the ions effect is tackled by Molecular Dynamics (MD) simulations. Propylene oxide and carbonate force fields were tested and used for 1,2-epoxyhexane and hexylene carbonate force field construction, while ILs were modelled by the CL&amp;P force field. Solubilities in an epoxide-carbonate medium were tested for ILs composed of [&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;4444&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] or [&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;2222&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] cations combined with the halide anions: Iodide [&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;], Bromide [&lt;span&gt;&lt;math&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;r&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] and Chloride [&lt;span&gt;&lt;math&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;l&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;]. Results showed that [&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;2222&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] cation-based ionic liquids were insoluble in the epoxide/carbonate medium, whereas [&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;4444&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] cation-based ionic liquids demonstrated diffusion. Reaction medium interactions were studied between key atoms for experimentally soluble ILs. It was found that cation-anion interaction follows the catalytic activity trend, being [&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] the halide anion less associated with ([&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;4444&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;], [&lt;span&gt;&lt;math&gt;&lt;mi&gt;bmi&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] and [&lt;span&gt;&lt;math&gt;&lt;mi&gt;emi&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;]) cations. A correlation between the first peak integration of the radial distribution functions and the experimental yields (including [&lt;span&gt;&lt;math&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;1111&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;][&lt;span&gt;&lt;math&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;r&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;]) could be established with a regression coefficient of 0.86. Additionally, [&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;] based ILs displayed a better interaction between the cation and the epoxide oxygen, phenomena linked to epoxide activation and intermediates stabilization. The","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127322"},"PeriodicalIF":5.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610330","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":"Screening of ionic liquids for extraction of polycyclic aromatic hydrocarbons from high-temperature coal tar pitch based on COSMO-SAC model","authors":"Yuan Li,&nbsp;Nuerbiya Yalikun,&nbsp;Biao Liu,&nbsp;Qiang Wang,&nbsp;Yingshuang Zhang,&nbsp;Shenglong Yu,&nbsp;Hongzhou Gong","doi":"10.1016/j.molliq.2025.127325","DOIUrl":"10.1016/j.molliq.2025.127325","url":null,"abstract":"<div><div>In this work, polycyclic aromatic hydrocarbons (PAHs) in high-temperature coal tar pitch (HCTP) were extracted using ionic liquids (ILs). The COSMO-SAC model was used to calculate the infinite dilution activity coefficient and to select the suitable ILs for extractants. The representative phenanthrene, fluoranthene, pyrene and benzo[a]pyrene among the 16 PAHs under the priority regulation of the U.S. EPA were selected as the research objects, and σ-profile database containing 35 IL anions and 44 IL cations is established. The result showed that the solubility properties of ILs consisting of [Cl]⁻ were obviously better than other anions. The 1,3-dimethylimidazolium chloride ([MMIM]Cl), N-ethylpyridinium chloride ([EPY]Cl) and N-propyl-N-methylpyrrolidinium chloride ([C₃MPYR]Cl) were selected for extraction of PAHs due to the best efficiency. In addition, the predicted results were verified with experiments, and optimise the process conditions of ILs extraction of PAHs from HCTP. The experimental results showed the reliability of COSMO-SAC screening. The optimum extraction process conditions were the experimental temperature of 333.15 K, stirring time of 30 min, and HCTP/ILs mass ratio of 1:20. Under these conditions, the total concentration of 16 PAHs in the HCTP is 97.223 mg/g, compared to toluene extraction, there was an increase of 2.43 %. Independent gradient model based on Hirshfeld partition was used to revealed the interactions between [MMIM]Cl and PAHs. These results can improve the high value-added utilization of HCTP, at the same time, provide a theoretical basis for separation of important chemical raw materials such as PAHs from CTP, then realize the conversion and utilization of harmful substances in HCTP.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127325"},"PeriodicalIF":5.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628992","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":"Insights into the amine-end-terminated fluorophore based zwitterionic poly(methyl methacrylate) quasi-solid electrolyte for flexible supercapacitors","authors":"Adhigan Murali ,&nbsp;Natesan Venkatesan ,&nbsp;Sakar Mohan ,&nbsp;Abdullah Al Souwaileh ,&nbsp;Aashish S. Roy ,&nbsp;M. Raja ,&nbsp;Ramanujam Kothandaraman ,&nbsp;Seon Joo Park ,&nbsp;Sung Soo Han","doi":"10.1016/j.molliq.2025.127355","DOIUrl":"10.1016/j.molliq.2025.127355","url":null,"abstract":"<div><div>Zwitterionic polymethyl methacrylate (PMMA)-based electrolyte membranes were developed using a straightforward blending method for supercapacitor applications. An amine end-terminated rhodamine derivative was synthesized from rhodamine 6G. Structural identification and modifications in the rhodamine-doped PMMA were investigated using FT-IR and NMR. The peaks at 1.3 (–CH₃), 2.3 (–CH₃), 2.3–2.7 (–CH₂) and 3.5 ppm (–OCH₃) confirmed the functional groups of PMMA, while notable peaks at 1.06, 2.1, and 2.5 ppm revealed the alkyl chains from rhodamine. Interestingly, rhodamine impregnation enhanced the luminescence property of the PMMA membrane, as evidenced by emissions at 542 and 558 nm in the photoluminescence (PL) spectra, attributed to the radiative recombination and defects in the system. Upon incorporating an ionic liquid (IL), the defective-structure emission disappeared, accompanied by a red shift in radiative emission, indicating that the IL integration facilitated defect-free electrolyte formation with an improved voltage window. Further, the IL-containing electrolyte membrane demonstrated enhanced hydrophobicity, with a contact angle of 114.32°, underscoring its suitability for stable electrochemical applications. Electrochemical properties were evaluated using a symmetrical two-electrode system through cyclic voltammetry (CV) and galvanostatic charge–discharge (GCD) studies. The specific capacitance values were 68 and 100 F g⁻¹ for the electrolyte with and without IL, respectively. Furthermore, the solid polymer electrolytes exhibited excellent long-term cyclic stability, retaining ∼80 % of their capacity over 5000 GCD cycles at a current density of 2 Ag⁻¹.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127355"},"PeriodicalIF":5.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620916","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":"Improvement of the regenerability and surface electronegativity of rectorite via magnetic modification","authors":"Dan Su ,&nbsp;Jingyi Huang ,&nbsp;Ge Zhang ,&nbsp;Jing Gao ,&nbsp;Zhipan Wen ,&nbsp;Yingru Wang","doi":"10.1016/j.molliq.2025.127321","DOIUrl":"10.1016/j.molliq.2025.127321","url":null,"abstract":"<div><div>In this study, the magnetic modification of rectorite was conducted to enhance its regenerability and surface electronegativity. When using the raw rectorite, the removal rate of ciprofloxacin was 78 % and the recovery rate was only 26 % after six regeneration cycles. However, with magnetized modified rectorite (M-REC), the removal rate of ciprofloxacin was 97 % and the recovery rate exceeded 75 %. The magnetic properties, easy magnetic separation and enhanced surface electronegativity of M-REC were confirmed through SEM, TEM, VSM, XRD, BET and XPS characterization. After six regeneration recycles, the basic skeleton structure of M-REC remained largely unchanged, indicating that has excellent stability. Additionally, the adsorption kinetics and thermodynamics of M-REC were investigated, and the Langmuir model accurately described the adsorption isotherm. The adsorption kinetics data fit the pseudo-second order models. The adsorption rate was determined by the number of available adsorption sites on the M-REC surface, and the removal process was primarily driven by chemisorption. Therefore, M-REC is an environmentally friendly adsorption material with potential applications in environmental remediation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127321"},"PeriodicalIF":5.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643890","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}