Journal of Molecular Liquids最新文献

{"title":"Chitosan/clay adsorbent for dye removal: Statistical mechanics and thermodynamic insights","authors":"Ana Carolina Ferreira Piazzi Fuhr ,&nbsp;Iris Nunes Raupp ,&nbsp;Luis Felipe Oliveira Silva ,&nbsp;Tito J. Crissien ,&nbsp;Vivian Prá Philippi ,&nbsp;Suliman Yousef Alomar ,&nbsp;Glaydson Simões dos Reis ,&nbsp;Guilherme Luiz Dotto","doi":"10.1016/j.molliq.2025.128153","DOIUrl":"10.1016/j.molliq.2025.128153","url":null,"abstract":"<div><div>The efficient removal of dyes from aqueous effluents still lacks studies that explore the adsorption mechanisms involved, especially in systems with oppositely charged dyes. This study investigates the equilibrium adsorption behavior of Methylene Blue and Acid Red 27 dyes on a chitosan/clay composite from a statistical mechanics perspective, aiming to identify differences in the removal mechanisms. Five statistical mechanics models were evaluated to identify differences in the interaction mechanisms between the adsorbent and the dyes. The models consider different numbers of layers and adsorption energies. The monolayer model with a single energy best described the experimental data for both dyes. The maximum experimental adsorption capacities were 513.98 mg g⁻¹ for Methylene Blue (pH 10) and 349.29 mg g⁻¹ for Acid Red 27 (pH 2) at 298 K and 250 min. The number of molecules adsorbed per site was greater than 1, indicating multimolecular mechanisms. The process was favored at low temperatures and characterized as physical adsorption, with adsorption energies lower than 40 kJ mol⁻¹, indicating that the mechanism occurs via electrostatic interaction and hydrogen bonds. Although they present similar removal mechanisms, the composite demonstrated a greater affinity for methylene blue, evidenced by its lower half-saturation concentration (4.79 mg L⁻¹) and higher adsorption energy (28 kJ mol⁻¹), compared to Acid red 27 (8.01 mg L⁻¹ and 22 kJ mol⁻¹, respectively). The results show the selectivity of the composite for cationic dyes and demonstrate the usefulness of statistical mechanics as a robust tool for interpreting adsorption mechanisms in hybrid adsorbents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128153"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663606","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":"Naphthalimide and naphthalic anhydride fluorescent probes for water detection: Molecular structure and photophysics","authors":"Radu Ionut Tigoianu ,&nbsp;Corneliu Cojocaru ,&nbsp;Mihaela Homocianu ,&nbsp;Dragos Lucian Isac ,&nbsp;Florentina Georgescu ,&nbsp;Anton Airinei","doi":"10.1016/j.molliq.2025.128110","DOIUrl":"10.1016/j.molliq.2025.128110","url":null,"abstract":"<div><div>Herein, a comprehensive investigation combining photophysics and theoretical analysis of molecular structures of four naphthalimide and naphthalic anhydride derivatives has been reported. These compounds present a strong emission band in the green range, which depends on the solvent polarity. Upon the water addition, a pronounced decrease in the green emission intensity was observed accompanied by a red shift of the emission band as the water level increased. The sensitivity to water presence for samples under study in the range of 0–40 % water in DMF varied between 45 and 60 % relating to the decrease of the green emission intensity. Also, the limit of detection for water was estimated based on the emission intensity changes. The photophysical behavior was analyzed in different organic solvent/water mixtures. The optimized molecular geometries, electronic structures, polarizabilities, atomic charges, electrostatic potentials, and frontier molecular orbitals were explored using density functional theory (DFT). Theoretical UV–Vis spectra of naphthalimide and naphthalic anhydride compounds were computed using time-dependent density functional theory (TD-DFT). Computational results revealed that the vertical electronic transition from the ground state to the first excited state (S₀➔S₁) was of π-π* type <del>transition</del> assigned to the HOMO➔LUMO orbital configuration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128110"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670834","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":"Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase","authors":"R. Abhijith,&nbsp;Riya Datta","doi":"10.1016/j.molliq.2025.128172","DOIUrl":"10.1016/j.molliq.2025.128172","url":null,"abstract":"<div><div>In this work, we present the computational investigations of a thiazole carboxamide derivative encompassing density functional theory, topological analyses and in-silico biological studies. Beginning with geometry optimization, DFT studies included frontier molecular orbital and theoretical electronic spectra analyses, polarizability and hyperpolarizability studies and thermodynamic studies via frequency calculations. All calculations were modelled in five solvents using IEFPCM solvation model. Detailed insights into the electronic structure of the molecule were obtained by topological analyses. Biological assessment included generation of drug-likeness and pharmacokinetic descriptors using online tools and molecular docking. Docking of the molecule in Tribbles pseudokinase targets 5CEK and 5CEM revealed a binding energy of −6.93 kcal/mol and  −6.46 kcal/mol respectively with a corresponding inhibition constant of 8.26 and 18.50 μM.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128172"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679281","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":"Low melting mixtures from waste as leaching agents for black mass processing","authors":"Alberto Mannu ,&nbsp;Maria Enrica Di Pietro ,&nbsp;Chiara Carotti ,&nbsp;Gabriele Magugliani ,&nbsp;Eros Mossini ,&nbsp;Elena Macerata ,&nbsp;Sara Rozas ,&nbsp;Santiago Aparicio ,&nbsp;Andrea Mele","doi":"10.1016/j.molliq.2025.128161","DOIUrl":"10.1016/j.molliq.2025.128161","url":null,"abstract":"<div><div>The search for suitable solvometallurgy alternatives to classic hydrometallurgy for the extraction of critical elements such as Li, Co, Ni, and Mn mixed Black Mass (BM) obtained from spent Li-ion batteries is a target of primary importance. This approach, although effective at the laboratory scale, lacks sustainability when applied to the large volumes typical of industrial productions. Herein, a circular fabrication of two leaching agents is presented. Starting from waste cooking oils, which were recycled and subjected to chemical hydrolysis, glycerol and a mixture of long-chain Free Fatty Acids (FFAs) were obtained. The glycerol was mixed with water (1:3 M ratio) to obtain a leaching medium with low viscosity, while the FFAs were combined with menthol to produce a set of low melting mixtures. The determination of their eutectic composition was achieved by DFT calculations and ¹H NMR spectroscopy. Both systems were tested as leaching agents for processing a mixed BM showing promising lithium removal rates and selectivity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128161"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665680","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":"The role of hydrogen bond formation in the extracting efficiency of NADES formulations","authors":"Dries Bleus ,&nbsp;Renaud B. Jolivet ,&nbsp;Wouter Marchal ,&nbsp;Dries Vandamme ,&nbsp;Katarzyna Dziubinska-Kuehn","doi":"10.1016/j.molliq.2025.128147","DOIUrl":"10.1016/j.molliq.2025.128147","url":null,"abstract":"<div><div>The simplicity and versatility of natural deep eutectic solvents (NADES), together with a wide range of potential applications, make them great candidates to fight the lack of sustainability and circularity in large-scale industrial chemistry. Among the most prominent applications of NADES, extraction of phenolic compounds (PC) from natural sources remains one of the most attractive ones, due to the high commercial value of both, solvent and solute. In the present study, an in-depth analysis of the underlying mechanisms of extraction in NADES-PC systems is performed via quantification of the spin-spin interactions using 2D NMR experiments. The structure of the hydrogen bond donor, acceptor-to-donor molecular ratio, or number and distribution of the hydroxyl groups are determined as key components governing the solubility of PC in NADES. Moreover, our results reveal how studying the solvent hydrogen bond network formation between the NADES acceptor and donors can be easily translatable into understanding the solvation patterns and predicting the solubility efficiency of PC at low concentrations, below the level of direct detection.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128147"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670831","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":"Creating novel green synthesized cationic polymeric surfactants for removing the petroleum films from water surface: Surface-active and biological assessments","authors":"Mohammed Zeariya ,&nbsp;Fahad Almarshadi ,&nbsp;Najm Eldinn Elhassan ,&nbsp;Mohammed Humaida ,&nbsp;Mariam Essa ,&nbsp;Aisha Yousif ,&nbsp;Sara El-Shennawy ,&nbsp;Reda Abdel-Hameed ,&nbsp;Laila M. Reda ,&nbsp;Amal M. Metwally ,&nbsp;Ahmed H. Tantawy ,&nbsp;Hanaa A. ElKhawaga","doi":"10.1016/j.molliq.2025.128164","DOIUrl":"10.1016/j.molliq.2025.128164","url":null,"abstract":"<div><div>The designation of new materials having multi applications and properties is the basic view of all researchers. Which a problem such as pollution of water surface from petroleum and diseases resulting from bacterial infection become very dangerous issues that have bad effect on environment. So, the series of cationic polymeric surfactants with desired applications as antimicrobial, petro-collecting and dispersing agents were developed. The series were derived from polymer with reactive phthalimide moiety undergoes exchange with derivatives of tertiary amines containing amino and hydroxyl groups. This is followed by quaternization the product of exchange reaction to afford the series of cationic amidated polymeric surfactants (CAPS) and cationic esterified polymeric surfactants (CEPS). The obtained materials were characterized by FT-IR and ¹H NMR. The foam properties, emulsion stability and critical micelles concentration were reported for the synthesized cationic surfactants. Additionally, the petroleum capacities of collecting/ dispersing diluted and undiluted forms of synthesized polymeric surfactants were investigated in water of varying salinity. The activity of the synthesized surfactants as antimicrobial agents was reported against different species of bacteria. Also, these compounds were tested against <em>Candida albicans</em> ATCC 10231 (fungi). The results showed that all synthesized cationic surfactants showed a high efficiency towards all the tested microbes except compounds of <strong>CEPS</strong> towards <em>Salmonella</em> sp. But <strong>CAPS</strong> recorded the highest efficiency with the highest inhibition zone diameter (40 mm) than <strong>CEPS.</strong> Also, the data obtained revealed that compounds <strong>CAPS</strong> showed great efficiency against drug-resistant <em>Staphylococcus aureus</em> strains.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128164"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663609","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":"Microwave-assisted, facile and green synthesis of aryl and heteroaryl sulfonyl fluorides in [BMIM][F] ionic liquid: Molecular docking and biological studies","authors":"Naveenkumar V. Hiremath ,&nbsp;Athmanand Anchi ,&nbsp;Sunita kurahatti ,&nbsp;Rajesh G. Kalkhambkar ,&nbsp;Manohar R. Rathod ,&nbsp;Kishorkumar Sindogi ,&nbsp;Nagarjuna Prakash Dalbanjan ,&nbsp;S.K. Praveen Kumar","doi":"10.1016/j.molliq.2025.128137","DOIUrl":"10.1016/j.molliq.2025.128137","url":null,"abstract":"<div><div>Encouraged by one of principles of green chemistry, A microwave assisted synthesis of variety of aryl/heteroaryl sulfonyl fluorides were demonstrated by utilizing catalytic amount of KF in [BMIM][F] ionic liquid medium at 100 °C. All the synthesized compounds were characterized by spectroscopic methods such as ¹H NMR, ¹³C NMR, ¹⁹F NMR, GC–MS and X-Ray data of compounds was also reported. The efficiency of the green solvent employed for synthesizing these molecules is determined by its recycle and reuse for a maximum of 5 cycles. From the Density Functional Test, 3D plots of molecular Electrostatic Potential were used to identify nucleophilic and electrophilic sites. Additionally, Global Chemical Reactivity Descriptor parameters like chemical hardness, softness, chemical potential, electronegativity, and electrophilicity index were also estimated. The antibacterial study of the newly synthesized compounds revealed that compounds <strong>13</strong> and <strong>12</strong> were found to exhibit higher antimicrobial activities as compare to reference therapeutics having both bactericidal and fungicidal properties. The antioxidant activity of compounds was done by using the DPPH radical scavenging assay with ascorbic acid as a control. Amoung the tested compounds, Compound <strong>12</strong> was most active, while compounds <strong>09, 11</strong>, and <strong>13</strong> had comparatively weaker activities. Structure–activity relationship indicates that chromenesulfonamide fragment of compound <strong>12</strong> was responsible in improved radical stabilization. Molecular docking simulations with bacterial mevalonate diphosphate decarboxylase and fungal sterol 14-alpha demethylase showed that Compounds <strong>12</strong> and <strong>13</strong> exhibited the highest binding affinities towards the former, while compound <strong>13</strong> demonstrated superior binding to the latter, exceeding fluconazole. These interactions suggest strong enzyme inhibition potential. Overall, compound <strong>13</strong> emerges as a promising dual-target antimicrobial candidate. The molecular interaction profile highlighted key interactions with critical active site residues in both the targets, emphasizing their promising potential as broad-spectrum antimicrobial inhibitors.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128137"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665679","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":"Encapsulation of 3-acetylcoumarin with acyclic cucurbit[n]urils: characterization/improved water solubility and thermal stability/retain biological activity","authors":"Yamin Li ,&nbsp;Zequn Chu ,&nbsp;Bingxin Xie ,&nbsp;Ge Gao ,&nbsp;Dingying Yu ,&nbsp;Bo Yang","doi":"10.1016/j.molliq.2025.128125","DOIUrl":"10.1016/j.molliq.2025.128125","url":null,"abstract":"<div><div>3-Acetylcoumarin (3-Ace), as a derivative of coumarin, retains the antibacterial, antioxidant, anticancer properties, and fluorescence imaging characteristics of coumarin very well. However, its low water solubility limits its applications. In this study, 3-Ace was encapsulated using two newly synthesized acyclic cucurbit[<em>n</em>]urils (ACBs), M1 and M2, to enhance its solubility and retain its biological efficacy. The successful formation of the inclusion complexes was confirmed through various techniques, including ¹H NMR, 2D-ROESY NMR， fluorescence titration, ¹H NMR titration, FT-IR, XRD, SEM, and molecular docking. The ABTS antioxidant experiment, MTT anticancer experiment, and confocal cell imaging experiment confirmed that the inclusion complex can effectively retain the biological activity of 3-Ace, preventing it from being affected, which provids promising prospects for its use in pharmaceuticals and other biomedical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128125"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653151","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 simulation of polyethylene glycol-based deep eutectic solvents: Microstructure, dynamics and potentials for curcumin delivery","authors":"Zahra Tagizadeh Khorasani ,&nbsp;Yasaman Bihoudipour ,&nbsp;Hassan Monhemi ,&nbsp;S. Hooman Vahidi ,&nbsp;Mohammad Eftekhari","doi":"10.1016/j.molliq.2025.128141","DOIUrl":"10.1016/j.molliq.2025.128141","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) based on polyethylene glycol (PEG) are a new class of green solvents. Their low toxicity, cost-effectiveness, straightforward synthesis, and tunable properties make them highly promising for various technological applications. However, the molecular-level participation of PEG in the formation of DESs remains insufficiently understood. In this study, molecular dynamics (MD) simulations were employed for the first time to investigate a DES composed of tetrabutylammonium bromide (TBAB) and PEG8. The simulation results showed that strong hydrogen bonding interactions between bromine and the hydroxyl group of PEG8 play a pivotal role in DES formation. To assess the system's potential for solubilizing hydrophobic compounds such as curcumin, the structure of curcumin was simulated in PEG8-based DES. The results confirm the efficacy of these solvent systems in solubilizing curcumin and using them in curcumin-delivery pharmaceutical systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128141"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653320","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":"Structure-activity relationship of SiO2 and ZIF-8 composite nanoparticle additives under mixed lubrication","authors":"Ling Pan ,&nbsp;Lu Huachuan ,&nbsp;Weijin Zhou ,&nbsp;Kaikui Zheng ,&nbsp;Juanjuan Chen ,&nbsp;Liming Guo","doi":"10.1016/j.molliq.2025.128159","DOIUrl":"10.1016/j.molliq.2025.128159","url":null,"abstract":"<div><div>Composite additives can achieve efficient synergistic effects and improve friction performance of lubricants. The development of high-performance composite additive lubricating grease holds significant engineering value in addressing the issue of maintaining precision in precision machinery under heavy-load/confined space conditions. In this work, SiO₂ and ZIF-8 mixed structures (S/Z) and core-shell structures (SiO₂-core/ZIF-8-shell, S@Z) were prepared. The effect of SiO₂ and ZIF-8 composite nanoparticle (NP) additives on the friction performance of lithium-based grease under mixed lubrication was explored by the experiment and molecular dynamics (MD) simulations. The results showed that the combination of SiO₂ and ZIF-8 exhibited significant synergistic effects. Furthermore, S@Z was characterized by better friction performance than S/Z. Compared to the original lubricating grease, the addition of S@Z at 1.5 wt% could reduce the friction coefficient <em>μ</em> and wear content up to 33.74 % and 74.93 %, respectively. The MD simulation was consistent with the experimental results. The hard-core SiO₂ of S@Z played a rolling and supporting role. The flexible crystal structure of the ZIF-8 shell produced significant deformation to adapt to rough surfaces. This structure avoided the rupture of the lubricating film and direct contact between the two friction surfaces, improved the bearing capacity, and prevented SiO₂ from being exposed and scratching the friction surface</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128159"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653053","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}