Journal of Molecular Liquids最新文献

{"title":"Solubility measurement, Hansen solubility parameter, molecular dynamic simulation and thermodynamic properties of 2-ethoxy-1-naphthoic acid in three binary solvents at 278.15–323.15 K","authors":"Haowei Yuan ,&nbsp;Yadi Bai ,&nbsp;Chen Jin ,&nbsp;Huimin Li ,&nbsp;Huijie Jin ,&nbsp;Yu Li ,&nbsp;Tao Li ,&nbsp;Baozeng Ren","doi":"10.1016/j.molliq.2025.127552","DOIUrl":"10.1016/j.molliq.2025.127552","url":null,"abstract":"<div><div>The solubility behavior of 2-ethoxy-1-naphthoic acid (ENCA) in binary solvents is critical for its purification and application in pharmaceuticals and advanced materials. This study systematically investigates the solubility of ENCA in three binary solvents (methanol + water, ethanol + water, and n-propanol + water) at atmospheric pressure within the temperature range of 278.15 K–323.15 K using the gravimetric method. The results demonstrated that the solubility of ENCA exhibited a positive dependence on both temperature and the mass fraction of the alcohol component in all solvents, albeit with distinct sensitivity trends across the three binary solvent systems. Among five thermodynamic models evaluated, the modified Apelblat equation provided the most accurate predictions (<em>ARD</em> &lt; 8 %). Thermodynamic analysis confirmed the dissolution process is endothermic and entropy-driven, with enthalpy contributions dominating the Gibbs free energy change (Δ_sol<em>G</em>°). Molecular dynamics simulations and Hansen solubility parameters further elucidated that hydrogen bonding and electrostatic interactions between ENCA’s polar groups and solvent molecules govern solubility trends. These findings offer fundamental insights into ENCA’s solvation mechanisms and practical guidance for optimizing its crystallization processes in industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127552"},"PeriodicalIF":5.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824455","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 dynamics investigation of oil/water microemulsions with telechelic polymer: Interaction properties and sol/gel transitions","authors":"M. Khatouri,&nbsp;R. Ahfir,&nbsp;L. Talha,&nbsp;A. Arbia,&nbsp;Z. Basbassi,&nbsp;R. Elhajjam,&nbsp;S. El Khaoui,&nbsp;M. Naji,&nbsp;H. Lemziouka,&nbsp;M. Filali","doi":"10.1016/j.molliq.2025.127565","DOIUrl":"10.1016/j.molliq.2025.127565","url":null,"abstract":"<div><div>This study investigates the interaction and structural properties of an oil/water microemulsion system as a function of three parameters: the volume fraction <em>ϕ</em>, the number of polymers grafted onto the microemulsion particles <span><math><mi>n</mi><mo>(</mo><mi>D</mi><mo>−</mo><mi>P</mi><mi>E</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>227</mn></mrow></msub><mo>−</mo><mi>D</mi><mo>)</mo></math></span>, and the temperature <em>T</em>. These microemulsions are stabilized by an ionic surfactant, cetylpyridinium chloride (CpCl), and an octanol-based co-surfactant, all dispersed in a saltwater solution. Using molecular dynamics simulations, we aim to explore changes in the structural properties and interactions during the sol/gel transition of the microemulsion system. The potential used to model the interactions between microemulsion particles accounts for both Van der Waals and electrostatic interactions. When the dodecyl-poly(ethylene oxide)₂₂₇-dodecyl (D-PEO₂₂₇-D) polymer is added to the microemulsions, it introduces two distinct contributions: a Yukawa-type repulsive interaction and an attractive interaction. Comparison of small-angle neutron scattering results with molecular dynamics simulation outcomes confirms the validity of the potential parameters, as both sets of results show good agreement. The scattered intensity <span><math><msub><mrow><mi>I</mi></mrow><mrow><mi>M</mi><mi>D</mi></mrow></msub><mo>(</mo><mi>q</mi><mo>)</mo></math></span>, calculated from molecular dynamics simulations, reveals that the microemulsions become increasingly correlated and their structure more ordered with rising volume fraction or decreasing temperature. At a certain high volume fraction or low temperature, a sol/gel transition is observed. Furthermore, the results demonstrate that the addition of the D-PEO₂₂₇-D polymer facilitates gel formation even at medium volume fractions or higher temperatures. Controlling the sol/gel transition of drug delivery systems, such as microemulsion systems, enables the preparation of formulations tailored to specific routes of administration, thereby maximizing therapeutic efficacy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127565"},"PeriodicalIF":5.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815893","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":"Detecting emerging surfactant pollutants with a highly fluorescent host-guest ensemble","authors":"Tejasvi Naik ,&nbsp;Daria V. Berdnikova ,&nbsp;Sharmistha Dutta Choudhury","doi":"10.1016/j.molliq.2025.127546","DOIUrl":"10.1016/j.molliq.2025.127546","url":null,"abstract":"<div><div>The widespread use of surfactants and their consequent discharge into our terrestrial and aquatic environment has raised concerns about the adverse effects of these emerging pollutants and sparked the need for developing methods for their speedy detection. The present study describes a simple fluorescence-based approach for surfactant detection in aqueous solutions by competitive disruption of a highly fluorescent host–guest ensemble formed between the hybrid chromophore, styryl(pyridinium)-chromene (DSP-C), and the macrocycle, 2-hydroxypropyl-β-cyclodextrin (HPβCD). A large fluorescence turn-off response is obtained in the presence of anionic surfactants, but not for neutral, cationic or zwitterionic surfactants. The limit of detection of the anionic surfactants is found to decrease with increase in their hydrophobic chain length. The principle behind the sensing mechanism has been elucidated. The potential of the HPβCD•DSP-C sensing ensemble for translation into a paper-based sensor platform has also been tested.</div><div>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127546"},"PeriodicalIF":5.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825777","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":"General matrix method for critical investigation of physical properties of biodiesels: A comprehensive study","authors":"Narayan Gaonkar,&nbsp;R.G. Vaidya","doi":"10.1016/j.molliq.2025.127568","DOIUrl":"10.1016/j.molliq.2025.127568","url":null,"abstract":"<div><div>General matrix method is developed for the understanding of properties of biodiesel blends. This paper presents systematic investigations and overview of state-of-the-art methods for the analysis of density (<span><math><mrow><mi>ρ</mi></mrow></math></span>) and viscosity (<span><math><mrow><mi>μ</mi></mrow></math></span>) and comprehensive study of <span><math><mrow><mi>ρ</mi></mrow></math></span> and <span><math><mrow><mi>μ</mi></mrow></math></span> of biodiesel blends using matrix method for the available reports. The critical investigations on key issues of existing empirical relations and models are discussed. Investigations focus distinctly on the relevant aspects of generalization of matrix method over the contemporary studies and perspectives reported in the literature. Matrix method is found to be one of the most general methods with which the empirical relations for <span><math><mrow><mi>ρ</mi></mrow></math></span> and <span><math><mrow><mi>μ</mi></mrow></math></span> for any biodiesel blends can be generated. For the first time, the critical analysis and direct comparison of unique correlation constants for each biodiesel blends connecting to rate of variation of properties of biodiesel blends with temperature and volume percent are presented. The degree of accuracy of the method is highlighted in view of past decade experimental and modelling reports. The matrix method is advantageous over existing correlations with its simplicity, direct comparison possibilities and general applicability to all biodiesel blends. Our study gives new fundamental insights for physical properties of biodiesel blends and provides practical road map for biodiesel blends applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127568"},"PeriodicalIF":5.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825779","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":"Advances in green synthesis, modification strategies, and photocatalytic application of metal oxide nanoparticles for organic pollutants degradation: A comprehensive and in-depth review","authors":"Zakariyya Uba Zango ,&nbsp;Khalid Hassan Ibnaouf ,&nbsp;Abdurrahman Garba ,&nbsp;Osamah Aldaghri ,&nbsp;Ismael A. Wadi ,&nbsp;Ahmad Hosseini-Bandegharaei ,&nbsp;Omirserik Baigenzhenov","doi":"10.1016/j.molliq.2025.127497","DOIUrl":"10.1016/j.molliq.2025.127497","url":null,"abstract":"<div><div>Green synthesized metal oxide nanoparticles offer suitable alternatives as low-cost, eco-friendly and versatile materials for wastewater remediation. In this work, we presented an overview on green techniques for the synthesis of metal oxide nanoparticles from agricultural biomass, algae, microorganisms and natural polymers for organic pollutants degradation. The unique and potential features of the materials such as optical and electronic properties, diverse surface chemistry, redox activities, high porosity, thermal and mechanical stabilities, and non-environmental toxicities have been emphasized. Overview on their photocatalytic efficiency towards degradation of dyes, pharmaceuticals, phenols, herbicides and pesticides, polycyclic aromatic hydrocarbons and other spectrum of organic pollutants have been presented. Modifications for improvement of the materials performance using techniques such as metal doping, bimetallic metal oxide, heterojunctions with carbon-based, organic polymers, carbon dots and other functionalized materials have elaborated. Mechanisms governing the photocatalytic process has been elucidated. The suitability of the materials for the photocatalytic application has been emphasized. The prospects and challenges regarding the materials application have been highlighted. Lastly, innovative approaches for the improvement of the efficiency of the materials for real wastewater applications have been proposed.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127497"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143807746","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":"Unraveling the effect of water and ethanol on ibuprofen nanoparticles formation","authors":"Anagha M.G. ,&nbsp;Piotr Kubisiak ,&nbsp;Paulina Chytrosz-Wróbel ,&nbsp;Monika Gołda-Cępa ,&nbsp;Lukasz Cwiklik ,&nbsp;Waldemar Kulig ,&nbsp;Andrzej Kotarba","doi":"10.1016/j.molliq.2025.127563","DOIUrl":"10.1016/j.molliq.2025.127563","url":null,"abstract":"<div><div>In this study, we investigate how water and ethanol affect the formation of ibuprofen sodium salt nanoparticles. Particle sizes were measured with the use of Nanoparticle Tracking Analysis and Transmission Electron Microscopy at concentrations of 30, 50, and 80 mg/mL. In water, nanoparticles had an average size of 93 nm, whereas in ethanol they were significantly smaller, averaging 36 nm. Molecular dynamics simulations revealed that in water, ibuprofen molecules aggregate into clusters of 80–300 molecules. In ethanol, stronger ibuprofen-ethanol interactions lead to the formation of much smaller clusters of 2–3 molecules. Both experimental data and simulations indicate that ethanol is a superior solvent for ibuprofen nanosizing. These findings provide a rational basis for selecting solvents in drug formulation and offer a broader perspective for optimizing drug delivery applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127563"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824457","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":"Experimental investigation and thermodynamic modeling of the CO2 capturing in an aqueous choline chloride + 2-(2-aminoethylamino) ethanol-based deep eutectic solvent","authors":"Ebrahim Mohammadi,&nbsp;Ali Haghtalab","doi":"10.1016/j.molliq.2025.127463","DOIUrl":"10.1016/j.molliq.2025.127463","url":null,"abstract":"<div><div>Since their initial discovery, deep eutectic solvents (DESs) have garnered significant attention and demonstrated versatility in various applications, particularly in gas solubility research. This study examines a novel aqueous amine-based DES, formulated from choline chloride, 2-(2-aminoethylamino)ethanol, and water, in molar ratios of 1:2 and 1:3, with water contents of 50 % and 70 % (wt./wt.), to evaluate its CO₂ solubility potential. CO₂ solubility measurements were performed in a quasi-static high-pressure equilibrium cell at temperatures of 313.15, 328.15, and 343.15 K, with pressures up to 50 bar. The results indicate that increased water content leads to decreased CO₂ solubility, likely due to a reduction in available active sites as hydrogen bonds within the DES structure are disrupted. To model the solubility data, we applied the Peng-Robinson equation of state using the φ-φ approach, and the Non-Random Two-Liquid (NRTL) model paired with the Redlich-Kwong (RK) equation of state by the γ-φ algorithm. Both frameworks demonstrated a strong correlation of the experimental data, with the experimental and predicted values aligning closely. The maximum average absolute relative deviations (AARD) were 5.51 % for the NRTL-RK modeling and 8.57 % for the Peng-Robinson model. The lower deviation observed with the NRTL-RK model suggests a superior capacity to capture the highly non-ideal behavior of the DES, where hydrogen bonding significantly influences the solvent’s thermodynamic properties, especially at elevated pressures.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127463"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825778","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":"Study of furanic compounds sorption behavior in transformers’ insulating materials","authors":"Miguel A.J. Teixeira ,&nbsp;Luanna Maia ,&nbsp;Shanika Y. Matharage ,&nbsp;Zhongdong Wang ,&nbsp;Mário M.Q. Simões ,&nbsp;Inês Portugal ,&nbsp;Carlos M. Silva","doi":"10.1016/j.molliq.2025.127564","DOIUrl":"10.1016/j.molliq.2025.127564","url":null,"abstract":"<div><div>Deterioration of electric transformers’ insulating systems can be monitored using specific markers, such as furanic compounds formed by degradation of cellulosic materials (insulating paper) impregnated with mineral oil. However, the presence of these markers in the insulating oil can be masked by their adsorption on paper, which may occur during aging tests and/or the preparation of aged oil samples for analysis. Hence, it is important to assess the partitioning of aging markers in insulating systems comprising mineral oil and paper. In this work, furfural (FAL) and furfuryl alcohol (FOL) were chosen as degradation markers to study adsorption equilibrium and kinetics of furanic compounds in oil-paper systems, at 30 °C. Two insulating papers were tested, using distinct initial moisture content and FAL/FOL mass ratio. Overall, the results showed that the partition of FAL and FOL in the oil-paper systems is influenced by the solute’s molecular structure, by the morphological surface of the paper, and by its moisture content. In the range 3.2 wt.% to 8.7 wt.% H₂O, when the paper moisture content increases the concentration of furanic compounds in the oil is lower which means the furanic compounds migrate to the paper. Single and multicomponent equilibrium adsorption data were successfully fitted to a linear isotherm equation and kinetic data were fitted to pseudo-first and pseudo-second order models. These models are useful to plan the analysis of degradation markers in oil-paper insulating systems of electric transformers, which should consider their partition in both phases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127564"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825775","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":"Aqueous biphasic systems based on Pluronics: An overview of the last 10 years","authors":"Nádia G. Andrade ,&nbsp;Isabelle O. Torquato ,&nbsp;Nayara K.B. Lino ,&nbsp;Omar S. Pillaca-Pullo ,&nbsp;Nathalia V.P. Veríssimo ,&nbsp;Alana M.M. Maia ,&nbsp;Stuart J. Brown ,&nbsp;Alexandre M.S. Jorge ,&nbsp;Valéria C. Santos-Ebinuma ,&nbsp;Tamar L. Greaves ,&nbsp;Inês C. Roberto ,&nbsp;Jorge F.B. Pereira ,&nbsp;Carlota O. Rangel-Yagui ,&nbsp;André M. Lopes","doi":"10.1016/j.molliq.2025.127530","DOIUrl":"10.1016/j.molliq.2025.127530","url":null,"abstract":"<div><div>This review explores the significant advancements achieved with the use of Pluronic® triblock copolymers in aqueous biphasic systems (ABS) for biomolecule extraction and processing. Pluronic-based ABS, characterized by their superior stability and selectivity, have emerged as a promising alternative to traditional ABS. Harnessing the unique amphiphilic nature of Pluronic copolymers, these systems enable stable liquid–liquid phase separation, making them highly suitable for the selective extraction of diverse biomolecules. The review highlights several advantages of Pluronic-based ABS, including their versatility based on its PEO_XPPO_YPEO_X (ABA) structure, enhanced partitioning efficiency, selective extraction, low shear stress, and structural stability. Additionally, they offer excellent solute recovery and the potential for biomolecule encapsulation within Pluronic micelles. Although high costs and complex formulations present challenges, the remarkable benefits position Pluronic-based ABS as invaluable tools in biomolecular research and across the biotechnological, pharmaceutical, and biomedical industries. This review provides in-depth insights into recent advancements and the growing potential of Pluronic-based ABS in the evolving fields of biomolecule extraction, purification, and nanoencapsulation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127530"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824014","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":"Research progress on polymer microspheres for in-depth profile control in hydrocarbon reservoirs: Structural design and degradation measures","authors":"Nianyin Li ,&nbsp;Jiayu Wang ,&nbsp;Yajun Wei ,&nbsp;Haiyan Zhang ,&nbsp;Jiajie Yu ,&nbsp;Chen Jiang ,&nbsp;Hong Zhang ,&nbsp;Yuan Wang ,&nbsp;Yue Li","doi":"10.1016/j.molliq.2025.127550","DOIUrl":"10.1016/j.molliq.2025.127550","url":null,"abstract":"<div><div>With prolonged development of oil fields, injected water induces channeling along high-permeability zones, leading to a decrease in crude oil recovery rate. Polymer microspheres are extensively employed for in-depth profile control in hydrocarbon reservoirs owing to their outstanding viscoelasticity and plugging capabilities. However, reservoirs may suffer poor fluid injectivity from irreversible polymer plugging, and polymer microspheres are structurally unstable in deep reservoirs. This article systematically summarizes four structural design methods aimed at enhancing the reservoir adaptability of microspheres, including: adding functional monomers, altering the concentration and type of crosslinking agents, adding inorganic fillers, and constructing core–shell microspheres. The improvement effects of each method are discussed. Besides, physical and chemical approaches to degrading large particle size microspheres and their pros and cons were also reviewed in detail. Finally, we discussed the prospects and challenges associated with structural design and degradation methods for polymer microspheres.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127550"},"PeriodicalIF":5.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143828560","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}