Journal of Molecular Liquids最新文献

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Comment on “Solubility, dissolution thermodynamics, Hansen solubility parameter and molecular simulation of 4-chlorobenzophenone with different solvents” 对“4-氯苯甲酮在不同溶剂中的溶解度、溶解热力学、Hansen溶解度参数及分子模拟”一文的评析
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-22 DOI: 10.1016/j.molliq.2026.129268
Kui Wu , Lemei Huang , Xiaofang Li , Bin Ou
{"title":"Comment on “Solubility, dissolution thermodynamics, Hansen solubility parameter and molecular simulation of 4-chlorobenzophenone with different solvents”","authors":"Kui Wu ,&nbsp;Lemei Huang ,&nbsp;Xiaofang Li ,&nbsp;Bin Ou","doi":"10.1016/j.molliq.2026.129268","DOIUrl":"10.1016/j.molliq.2026.129268","url":null,"abstract":"<div><div>Errors were found in the thermodynamic model fitting results of the experimental solubility data of 4-chlorobenzophenone in 11 organic solvents reported by Ouyang and collaborators [Journal of Molecular Liquids 2022, 360, 119438]. The back-calculation values of the Apelblat model parameters showed significant differences from the reported experimental data. Detailed errors of the Apelblat model parameters were pointed out.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129268"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035958","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}
引用次数: 0
β-Cyclodextrin-based nanosponge of diacerein for accomplishing sustained delivery and anti-diabetic activity in animal model: development, QbD-based optimization, and in vivo study 基于β-环糊精的二糖精纳米海绵在动物模型中实现持续递送和抗糖尿病活性:开发,基于qbd的优化和体内研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-16 DOI: 10.1016/j.molliq.2026.129289
Zahid Husain , Puja Nayak , Shikha Pandey , Rishi Paliwal , Shivani Rai Paliwal
{"title":"β-Cyclodextrin-based nanosponge of diacerein for accomplishing sustained delivery and anti-diabetic activity in animal model: development, QbD-based optimization, and in vivo study","authors":"Zahid Husain ,&nbsp;Puja Nayak ,&nbsp;Shikha Pandey ,&nbsp;Rishi Paliwal ,&nbsp;Shivani Rai Paliwal","doi":"10.1016/j.molliq.2026.129289","DOIUrl":"10.1016/j.molliq.2026.129289","url":null,"abstract":"<div><div>β-Cyclodextrin, a cyclic oligosaccharide, is utilized as a nanosponge to facilitate sustained drug delivery. The therapeutic applications of oral diacerein (DCN) are hindered by its poor aqueous solubility, limited oral bioavailability, and dose-related side effects, including diarrhea. In this study, we hypothesized that diacerein-loaded β-cyclodextrin-based nanosponge could be developed for their clinical applications in diabetes management. Here, diphenyl carbonate (DPC) was used as a crosslinker, while the formulation was optimized using the QbD approach as per industrial requirements. The final optimized formulation had a particle size, zeta potential, polydispersity index, percentage yield, entrapment efficiency, and drug loading in the range of 336.6 ± 5.3 nm, −22.4 ± 1.3 mV, 0.21 ± 0.03, 65.31 ± 3.8%, 87.18 ± 4.1%, and 29.06 ± 3.4%, respectively. Additionally, a solubilization efficiency study revealed that DCN solubility was increased by about 9.9-fold. The SEM images showed the spongy-porous structure of the nanosponge. FTIR, PXRD, and DSC studies confirmed suitable incorporation of diacerein in the nanosponge. <em>In vitro</em> release studies demonstrated sustained drug release up to 24 h. Stability studies confirmed that the nanosponge formulation remained highly stable under refrigerated conditions<em>. In vivo</em> studies showed a significant reduction in blood glucose levels, and histopathological analysis revealed regeneration of pancreatic β-cells in an alloxan-induced diabetic rat model. These findings suggest that βCD-NSPs could be a potential nanocarrier for oral delivery of diacerein in the management of diabetes mellitus.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129289"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035902","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}
引用次数: 0
Hydroxyl functionalization of ionic liquids: unlocking structure–function relationships for enhanced oil recovery 离子液体的羟基功能化:解锁结构-功能关系以提高石油采收率
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-20 DOI: 10.1016/j.molliq.2025.129230
Ahmed Shawki Ali, Soheil Saraji
{"title":"Hydroxyl functionalization of ionic liquids: unlocking structure–function relationships for enhanced oil recovery","authors":"Ahmed Shawki Ali,&nbsp;Soheil Saraji","doi":"10.1016/j.molliq.2025.129230","DOIUrl":"10.1016/j.molliq.2025.129230","url":null,"abstract":"<div><div>Chemical Enhanced Oil Recovery relies on modifying interfacial properties such as wettability and interfacial tension, most commonly through surfactants. However, conventional surfactants often lose effectiveness under harsh reservoir conditions. Ionic liquids, with tunable molecular structures, represent a promising alternative, though the role of specific functional groups on interfacial behavior remains insufficiently understood. This study investigates the effect of hydroxyl functionalization in imidazolium-based ionic liquids on solid–oil–brine interactions relevant to enhanced oil recovery. Two hydroxylated (IL 2, IL4) and two non-hydroxylated (IL1, IL3) ionic liquids were systematically evaluated using contact angle and IFT measurements, zeta potential analysis, ATR-FTIR spectroscopy, and core-scale spontaneous imbibition tests. Hydroxylated ionic liquids consistently outperformed their non-hydroxylated counterparts. On aged mica, IL1 reduced the contact angle from 60.44° (Blank) to 44.19° while IL2 reduced the contact angle to 37.3°, reduced IFT to ∼15.6 mN/m under high salinity, and produced more negative zeta potentials (down to −15.73 ± 3.55 mV), reflecting enhanced adsorption and electrostatic stabilization. FTIR confirmed enhanced IL–crude oil hydrogen bonding. Core-scale imbibition tests in Berea sandstone validated these results, with the hydroxylated ILs achieving &gt;63% recovery versus &lt;40% for non-hydroxylated ILs and ∼ 10% for brine. These findings establish hydroxyl functionalization as a key molecular design parameter, offering a framework for tailoring the next-generation ILs for Chemical Enhanced Oil Recovery applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129230"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035901","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}
引用次数: 0
Salt solution-based nano-ejector triggered by a pulsed electric field: a molecular dynamics study 由脉冲电场触发的盐溶液纳米喷射器:分子动力学研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-15 DOI: 10.1016/j.molliq.2026.129269
Yuanyuan Kang , Jiao Shi , Jiahao Liu , Kun Cai , Qinghua Qin
{"title":"Salt solution-based nano-ejector triggered by a pulsed electric field: a molecular dynamics study","authors":"Yuanyuan Kang ,&nbsp;Jiao Shi ,&nbsp;Jiahao Liu ,&nbsp;Kun Cai ,&nbsp;Qinghua Qin","doi":"10.1016/j.molliq.2026.129269","DOIUrl":"10.1016/j.molliq.2026.129269","url":null,"abstract":"<div><div>Precise and controllable mass transfer at the nanoscale is crucial for advancing technologies such as targeted drug delivery and nanofluidic applications. This study proposed a nano-ejector model that features a capsule propelled by a salt solution confined in a carbon nanotube (CNT) under a pulsed electric field (EF). Molecular dynamic simulation results reveal that the introduction of even a few ions fundamentally shifts the mechanism from directional explosion of water cluster to efficient electrophoretic drag of hydrated ions, drastically lowering the critical EF intensity (<em>E</em><sub>crit</sub>) that guarantee the bullet escaping from the nanotube. Optimal performance occurs at a medium concentration, where high ion density and fluidity enable cooperative propulsion. In highly concentrated brine, a rigid hydrogen-bond network causes ion blocking and suppresses ejection at low EF intensities. However, a strong EF induce a solid-to-liquid phase transition to restore ejection. The hydrated ion integrity without hydration shell stripping is essential for efficient electrophoretic drag. These insights provide a theoretical foundation and design principles for nanofluidic mass transport devices operating in complex ionic environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129269"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035965","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}
引用次数: 0
Enhanced electric-field response of sepiolite/polydimethylsiloxane dispersion via lyophilization 海泡石/聚二甲基硅氧烷分散体的冻干增强电场响应
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-20 DOI: 10.1016/j.molliq.2026.129297
Ceylan CALISIR , Ozlem EROL
{"title":"Enhanced electric-field response of sepiolite/polydimethylsiloxane dispersion via lyophilization","authors":"Ceylan CALISIR ,&nbsp;Ozlem EROL","doi":"10.1016/j.molliq.2026.129297","DOIUrl":"10.1016/j.molliq.2026.129297","url":null,"abstract":"<div><div>Electrorheological (ER) fluids are stimuli-responsive smart materials that comprise electrically polarizable particles dispersed in an insulating liquid, exhibiting rheological behavior that is electric-field-dependent and reversible. Due to its outstanding properties, such as one-dimensional (1D) fibrous morphology, porosity, high aspect ratio, and large surface area, sepiolite possesses advantage of displaying a stronger electric field response and improved dispersion stability. Its unique crystal structure and strong secondary interactions among fibers lead sepiolite to be tightly packed as bundles of fibrous nanostructures. However, adequate disaggregation of sepiolite bundles into individual fibers is required to utilize the properties of sepiolite at a high level. In this study, various processes, including purification, lyophilization, and mechanical grinding, were applied to raw sepiolite to ensure the disaggregation of sepiolite fibers and improve porosity through a simple physical process, prior to preparing sepiolite-based ER fluids. The structural, morphological, dielectric, and dispersion stability properties of treated sepiolite samples were characterized by various techniques. The effects of the applied processes on the ER performance of the sepiolite dispersions prepared in polydimethylsiloxane were investigated via steady and oscillatory shear tests. The strongest yield stress (400 Pa at 2.5 kV/mm), excellent dispersion stability (97 % at the end of 25 days), and faster and stronger interfacial polarization were achieved in purified and following lyophilized sepiolite dispersion with 10 wt% particle concentration, while the mechanical grinding process caused adverse effects on the ER response, dispersion stability, and dielectric properties of sepiolite dispersion. Such basic physical approaches can be considered to achieve improved ER performance in future studies on 1D nanostructure-based ER fluids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129297"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035963","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}
引用次数: 0
Multiscale computational design and experimental validation of mesogenic lanthanide(III) complexes for advanced optoelectronic materials 先进光电材料介系镧系(III)配合物的多尺度计算设计与实验验证
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-06 DOI: 10.1016/j.molliq.2026.129239
Ksenia A. Romanova , Nikolay M. Chtchelkatchev , Yuriy G. Galyametdinov
{"title":"Multiscale computational design and experimental validation of mesogenic lanthanide(III) complexes for advanced optoelectronic materials","authors":"Ksenia A. Romanova ,&nbsp;Nikolay M. Chtchelkatchev ,&nbsp;Yuriy G. Galyametdinov","doi":"10.1016/j.molliq.2026.129239","DOIUrl":"10.1016/j.molliq.2026.129239","url":null,"abstract":"<div><div>Quantum-chemical simulations of the lanthanide(III) (Ln(III)) complexes with unique structural, liquid-crystalline (LC), optical, and magnetic properties are conducted to identify the optimal components of polyfunctional materials. However, the intricate correlations among their structure, composition, and behavior, along with their dependence on external factors, hinder their practical application. In this work, we investigated the structural properties and LC organization of Ln(III) complexes with substituted β-diketones and Lewis bases using density functional theory, machine learning models, and molecular dynamics simulations. Ten Ln(III) complexes with several ions (La, Nd, Sm, Eu, Gd, Tb, Ho, Er, Yb, Lu) were simulated to study correlations between their structural properties and LC behavior. For the first time, machine learning models were employed to enhance molecular dynamics simulations of LC Ln(III) complexes, and the computational results were compared with experimental data. This complex approach demonstrates that the ionic radius of Ln(III) primarily controls the thermodynamic parameters and temperatures of phase transitions, whereas the ligand environment and geometric anisotropy determine the emergence of LC properties. Additionally, the Voronoi-Dirichlet polyhedral approach was applied to analyze the first coordination sphere and intermolecular interaction forces. The volumes and radii of these polyhedra were found to correlate with LC phase transition parameters. The developed computational protocol provides a robust predictive tool for the multiscale simulation of complex structures and polyatomic systems for materials science, the rational design and discovery of novel lanthanide-based functional materials with controlled supramolecular organization, the next-generation luminescent materials for displays, sensors, lasers and other optoelectronic devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129239"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950417","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}
引用次数: 0
Biosynthesized Ag nanocrystals as efficient multiple recycled catalyst for effective removal of RB dye in water through assisted self-aggregation process 生物合成银纳米晶作为高效的多重循环催化剂,通过辅助自聚集过程有效去除水中的RB染料
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-10 DOI: 10.1016/j.molliq.2026.129254
Babli Debnath , Suari Debbarma , Mitu Saha , Ratan Das
{"title":"Biosynthesized Ag nanocrystals as efficient multiple recycled catalyst for effective removal of RB dye in water through assisted self-aggregation process","authors":"Babli Debnath ,&nbsp;Suari Debbarma ,&nbsp;Mitu Saha ,&nbsp;Ratan Das","doi":"10.1016/j.molliq.2026.129254","DOIUrl":"10.1016/j.molliq.2026.129254","url":null,"abstract":"<div><div>Many textile industrial waste contain different dyes, which are toxic compounds and potentially hazardous for living organisms and hence, its removal from water is necessary. Here, sensing of one of the most widely used Rose Bengal (RB) dye along with its removal process has been studied using synthesized saponin capped silver nanocrystals (Ag NCs). X-ray diffraction (XRD) analysis indicates the crystalline nature of the Ag NCs having FCC structure with an average crystallite size of 41 nm. FTIR spectral analysis confirms the capping of the nanocrystals by saponin and in addition, dynamic light scattering (DLS) study provides a zeta potential of −23.7 mV for Ag NCs. In the sensing process by Ag NCs, it has been observed that sensing of RB dye is sensitive down to 40 ppb spectroscopically and in that case, the removal efficiency has been found as 99.6%. Again, in the absorption spectra of the mixture of RB dye and AgNCs, the peak of RB dye gets blue shifted by 15 nm approximately with much decrease in the absorbance after 40 min of treatment, signifying the fact that RB dye gets self-aggregated through the H- aggregation process and as a result, sedimentation takes place. These AgNCs have been recovered through the centrifugation process and further reused as a multiple recycled catalyst for the removal of RB dye.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129254"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950418","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}
引用次数: 0
Self-diffusion in ferrogranulates: Stockmayer model revisited 铁颗粒中的自扩散:重新审视Stockmayer模型
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-09 DOI: 10.1016/j.molliq.2025.129210
Oksana Bilous , Kirill A. Okrugin , Ali Lakkis , Reinhard Richter , Sofia Kantorovich
{"title":"Self-diffusion in ferrogranulates: Stockmayer model revisited","authors":"Oksana Bilous ,&nbsp;Kirill A. Okrugin ,&nbsp;Ali Lakkis ,&nbsp;Reinhard Richter ,&nbsp;Sofia Kantorovich","doi":"10.1016/j.molliq.2025.129210","DOIUrl":"10.1016/j.molliq.2025.129210","url":null,"abstract":"<div><div>We present a systematic numerical study of a quasi-two-dimensional mixed system composed of Stockmayer-type dipolar particles and purely repulsive non-polar particles. By combining detailed cluster analysis with a quantitative evaluation of self-diffusion, we demonstrate how the interplay between particle area fraction, dipolar interactions, and an out-of-plane magnetic induction governs the structural organisation and dynamical behaviour of the mixture. We show that, in the absence of induction, isolated magnetic particles diffuse essentially in a Gaussian manner across all concentrations. At longer time scales, by contrast, the system enters a crowding-dominated diffusive regime, in which both the diffusion exponent and the non-Gaussianity vary monotonically with area fraction. Our findings provide a framework for interpreting diffusion phenomena in ferrogranular materials and pave the way for future experimental verification, particularly regarding induction-controlled cooling of non-magnetic components.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129210"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035904","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}
引用次数: 0
Polar substituents on ester-imine rod-shaped liquid crystals: synthesis, photophysical, mesomorphism and DFT studies 酯-亚胺棒状液晶上的极性取代基:合成、光物理、介形和DFT研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-26 DOI: 10.1016/j.molliq.2026.129323
Banti Baishya, Udeshna Priya Kakati, Abhijit Paul, L. Suraj Singh, Subrata Paul, Manoj Kumar Paul
{"title":"Polar substituents on ester-imine rod-shaped liquid crystals: synthesis, photophysical, mesomorphism and DFT studies","authors":"Banti Baishya,&nbsp;Udeshna Priya Kakati,&nbsp;Abhijit Paul,&nbsp;L. Suraj Singh,&nbsp;Subrata Paul,&nbsp;Manoj Kumar Paul","doi":"10.1016/j.molliq.2026.129323","DOIUrl":"10.1016/j.molliq.2026.129323","url":null,"abstract":"<div><div>We report the synthesis and mesomorphic properties of a new series of polar rod-shaped liquid crystals derived from substituted benzoic acid and vanillin. The rod-shaped liquid consists of polar substituents, such as nitro, fluoro, cyano, and trifluoromethyl groups, at the terminal position of the molecule. In contrast, the other ends of the molecule contained a methoxy group. The TGA thermogram shows that the polar rod-shaped molecules are thermally stable. The presence of a bulky trifluorocarbon in the compound results in a high thermal decomposition temperature. The rod-shaped mesogenic compound with an <strong>NO</strong><sub><strong>2</strong></sub> group at the terminal position displays an enantiotropic nematic phase, whereas in the presence of <strong>F</strong>, <strong>CF</strong><sub><strong>3</strong></sub> displays a monotropic nematic phase. The presence of the <strong>CN</strong> group discourages mesogenic behaviour. These compounds are fluorescent and emit light in the visible region (∼489 nm) with a large Stokes shift. Density functional theory studies were performed to optimise the structure of rod-shaped monomers with different polar substituents. It was found that among all the studied compounds, <strong>4FVA</strong> was harder and more stable (i.e., less reactive), while <strong>4NVA</strong> was softer and less stable (i.e., more reactive). Furthermore, <strong>4FVA</strong> will act as a better electron donor in gas medium among all the compounds, as it has the highest HOMO energy (−0.21050 eV<strong>),</strong> and <strong>4NVA</strong> will act as a better electron acceptor in chloroform medium among all the compounds with the lowest LUMO energy (−0.12443 eV). Additionally, the kinetic stability, reactivity, and dipole moment of all the monomers were explored using chemical reactivity parameters.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129323"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074429","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}
引用次数: 0
Characterization of hydrophobic deep eutectic solvents to evaluate their application as a solvent in dispersive liquid-liquid microextraction in liquid environmental samples 疏水深共晶溶剂的表征及其在液体环境样品分散液-液微萃取中的应用
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2026-03-15 Epub Date: 2026-01-25 DOI: 10.1016/j.molliq.2026.129322
Karen Chibana Ferreira , Guilherme Isquibola , Letícia Maciel de Souza , Clóvis Augusto Ribeiro , Flávio Junior Caires , Mario Henrique Gonzalez , Paulo Clairmont F. de Lima Gomes
{"title":"Characterization of hydrophobic deep eutectic solvents to evaluate their application as a solvent in dispersive liquid-liquid microextraction in liquid environmental samples","authors":"Karen Chibana Ferreira ,&nbsp;Guilherme Isquibola ,&nbsp;Letícia Maciel de Souza ,&nbsp;Clóvis Augusto Ribeiro ,&nbsp;Flávio Junior Caires ,&nbsp;Mario Henrique Gonzalez ,&nbsp;Paulo Clairmont F. de Lima Gomes","doi":"10.1016/j.molliq.2026.129322","DOIUrl":"10.1016/j.molliq.2026.129322","url":null,"abstract":"<div><div>This study reports the preparation, characterization, and application of three non-ionic hydrophobic deep eutectic solvents (HDES). The HDES prepared in this work were based on DL-menthol (MENT) as the hydrogen bond acceptor (HBA), combined with various carboxylic acids as hydrogen bond donors (HBDs), including acetic acid (AcA), decanoic acid (DCA), and dodecanoic acid (DDCA). Fourier Transform Infrared Spectroscopy analysis (FTIR) confirmed the formation of eutectic mixtures through characteristic shifts and broadening of O<img>H and C<img>O bands, as well as the disruption of carboxylic acid dimers. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TG/DTG) revealed that most mixtures formed eutectic systems with melting points lower than those of their individual components. However, the thermal behavior was complex, often exhibiting multiple crystallization or melting peaks. It suggests the formation of off-composition mixtures, polymorphic structures, or stable supercooled liquids depending on the specific molar ratio. After two years, the MENT: DCA and MENT: DDCA mixtures remained stable, with no significant changes observed in their FTIR spectra. In contrast, the MENT: AcA mixture exhibited significant spectral changes, indicating a weakening of intermolecular interactions. Evolved gas analysis (EGA) validated this by identifying the formation of menthyl acetate, indicating a slow esterification reaction over time. The MENT: AcA (1:1) HDES was successfully applied as an extraction solvent in a dispersive liquid-liquid microextraction (DLLME) method to preconcentrate contaminants from domestic sludge samples. The developed analytical methods demonstrated excellent performance. For parabens and bisphenol A analyzed by pyrolysis gas chromatography–mass spectrometry (Py-GC–MS), recoveries were above 90%, precision (CV%) was below 15%, and limit of detection (LODs) ranged from 25 to 50 μg L<sup>−1</sup>. For polybrominated diphenyl ethers (PBDEs) analyzed by gas chromatography coupled to an electron capture detector (GC-ECD), recoveries ranged from 72.1% to 93.1%, precision was below 15%, and LODs ranged from 4 to 6 μg L<sup>−1</sup>, highlighting the method's high sensitivity. These results demonstrate the effectiveness of HDES as robust and environmentally friendly solvents for environmental analysis.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129322"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074528","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}
引用次数: 0
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