Journal of Molecular Liquids最新文献

{"title":"Microscopic characterization and multi-scale modeling of nanoparticles transport behaviors for enhancing fluid injection in subsurface reservoir","authors":"Bin Yuan ,&nbsp;Jidong Gao ,&nbsp;Xupeng Liu ,&nbsp;Wei Zhang ,&nbsp;Caili Dai","doi":"10.1016/j.molliq.2025.128626","DOIUrl":"10.1016/j.molliq.2025.128626","url":null,"abstract":"<div><div>Active Nanoparticle (ANP) flooding has emerged as an effective enhanced oil recovery (EOR) technology in low-permeability reservoirs for its ability to regulate rock wettability and reduce water injection resistance. However, few studies linked the microscopic EOR mechanisms with the macroscopic flow models for ANP flooding, which restricts the design and optimization of nanoparticle synthesis. This study developed a macroscopic flow model for ANPs flooding coupling the microscopic EOR mechanisms obtained from molecular simulations and experiments, and apply ANPs to field-scale simulations to analyze their effects on pressure drop and recovery efficiency.</div><div>The experimental results indicate that the injection pressure would stabilize at a pressure that is lower than the pre-flush injection pressure due to the enhanced water transport. The molecular dynamics simulation results further confirmed the non-zero slip velocity along the pore wall following ANP adsorption, which contributes to the improved water movability in the experiment. Additionally, the molecular simulation manifests an exponential relationship between wall slip length, the ANP adsorption proportion, and the contact angle. The observed exponential slip length relationship is then integrated into the macroscopic model for nanofluid flooding considering the force equilibrium of nanoparticles, and the macroscopic model is solved analytically using the method of characteristics (MOC). By reflecting the microscopic slippage effect on the change of effective permeability, the developed macroscopic model can well predict the observed reduction of injection pressure in the experiment. Analysis of the model indicates that the injection of nanofluid can be categorized into four scenarios, and the concentrations of ANP evolve differently in these scenarios due to different dominating physics (suspension, adsorption, straining) of the ANPs. Field-scale simulation results show that compared with water flooding, ANP-water alternating (AWA) flooding exhibits a clear decrease in injection well pressure and a doubling of peak daily oil production.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128626"},"PeriodicalIF":5.2,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242241","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":"Ultrafast excited-state dynamics and transient absorption spectra of [BMIM][BF₄] in acetonitrile: A QM/MM–trajectory surface hopping study","authors":"Çağlar Karaca ,&nbsp;Fehmi Bardak ,&nbsp;Etem Köse ,&nbsp;Ahmet Ataç","doi":"10.1016/j.molliq.2025.128683","DOIUrl":"10.1016/j.molliq.2025.128683","url":null,"abstract":"<div><div>In this study, we aimed to investigate the transient absorption spectra of 1-butyl-3-methylimidazolium tetrafluoroborate in acetonitrile by analyzing excited-state absorption and stimulated emission signals, using the trajectory surface hopping method. All calculations performed based on classical molecular dynamics and quantum mechanics were conducted using 30 Wigner sampling at room temperature. Quantum mechanical calculations were performed using B3LYP/6–311++G(d,p) level theory, and molecular mechanics calculations were performed using the AMBER suite program. The 30 different distributions of initial geometries derived from sampling significantly impacted the results of the excited-state dynamics and transient absorption spectra over a time period of ∼190 fs. The Tamm-Dancoff approximation was chosen for transient absorption spectrum calculations because the de-excitation effects could not be considered when determining the transition dipole moments. The UV spectrum and population decay were investigated within the ∼180-trajectory ensemble. The simulations capture ultrafast S2 → S1 internal conversion (∼30 fs), a persistent low-energy excited-state absorption band at 0.8–1.2 eV, and stimulated emission features at 4–6 eV, in strong agreement with experimental transient absorption measurements. Bond-length heatmaps reveal excitation-induced restructuring of solvation shells and ion-pair contacts, while polarization-dependent spectra highlight anisotropic transition dipole moment orientations. These results bridge molecular-level structural dynamics with measurable transient absorption signatures, validating the computational protocol and providing predictive insight for tailoring ultrafast photophysics in ionic liquid–solvent systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128683"},"PeriodicalIF":5.2,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262316","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":"Computational profiling of terpenoids for putative dual-target leads against Staphylococcus aureus penicillin binding protein 2a and beta-lactamase: An integrated structure-activity-relationship-based study","authors":"Gideon Ampoma Gyebi,&nbsp;Saheed Sabiu","doi":"10.1016/j.molliq.2025.128617","DOIUrl":"10.1016/j.molliq.2025.128617","url":null,"abstract":"<div><div>In <em>Staphylococcus aureus</em>, the penicillin-binding protein (PBP2a) and beta-lactamase (β-LTM) are primarily implicated in resistance to beta-lactam antibiotics, making them essential targets for the development of novel therapeutics. Terpenoids have proven to be a valuable source of antibiotics owing to their diversity, ability to target multiple bacterial pathways, and relatively low toxicity profiles. Herein, by employing a methodical blend of structure-based pharmacophore modelling, molecular docking, and ensemble-based docking analysis, five lead terpenoids (beta-amyrin, conferone, feselol, lantanolic acid, and quinovic acid) with higher binding tendencies for <em>S. aureus</em> PBP2a and β-LTM active sites, as well as the PBP2a allosteric site, were identified from a compiled library of 147,953 terpenoids. These leads also presented favourable in silico pharmacokinetic characteristics, drug likeness, and ADMET profiles. The thermostability investigation of the resulting complexes of the leads over a 180-ns molecular dynamics simulation revealed enhanced structural stability in the bound state. Relative to the reference standards, ceftaroline (−41.50 ± 6.11 kcal/mol) and clavulanate (−21.40 ± 4.7 kcal/mol), the most potent lead, quinovic acid (−47.09 ± 6.08 kcal/mol) against <em>S. aureus</em> PBP2a, as well as lantanolic acid (−35.35 ± 3.25 kcal/mol) and quinovic acid (−28.48 ± 4.99 kcal/mol) against <em>S. aureus</em> β-LTM, exhibited superior binding free energy, respectively. The principal component analysis (PCA) revealed more constrained motions in the bound structures compared to a wider range of conformational states in the unbound structures. Furthermore, quinovic acid, while being stabilised in the allosteric site of PBP2a, caused higher mobility of the gatekeeper residue, Tyr446, thereby suggesting an “opening” of the active site for therapeutic targeting. The favourable molecular orbital energies of the leads further suggest them as putative candidates to be further explored as therapeutics against multidrug-resistant <em>S. aureus</em> infections. Validatory studies are underway.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128617"},"PeriodicalIF":5.2,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262250","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 extraction and aggregation behavior of phosphonates with uranium: Insights from DFT and EXAFS studies","authors":"Diganta Raychaudhuri ,&nbsp;Balija Sreenivasulu ,&nbsp;A.S. Suneesh ,&nbsp;Madhusmita Sahoo ,&nbsp;Gopinadhanpillai Gopakumar ,&nbsp;C.V.S. Brahmananda Rao","doi":"10.1016/j.molliq.2025.128628","DOIUrl":"10.1016/j.molliq.2025.128628","url":null,"abstract":"<div><div>Phosphonate based solvents are considered as one of the important extractants for the separation of actinides from nitric acid medium due to its high basicity. The extraction behavior of U(VI) by 1.1 M solution of Dibutylbutyl phosphonate (DBBP) and Diamylamyl phosphonate (DAAP) in <em>n</em>-dodecane (<em>n</em>-DD) from uranyl nitrate solutions in nitric acid medium has been investigated at 303 K. Number of stages were evaluated for the quantitative extraction and stripping of U(VI) from uranyl nitrate solutions and loaded organic phase using DBBP and DAAP based solvents in cross-current mode. Quantitative extraction of U from nitric acid medium was observed with phosphonate based solvents in cross-current mode. Continuous counter-current liquid-liquid solvent extraction runs were performed with U solutions in nitric acid medium with 1.1 M DAAP/n-DD using ejector mixer-settler facility and the performance of the solvent in continuous mode was investigated. Dynamic Light Scattering (DLS) studies were performed to understand the variation of aggregate size with U(VI) in the organic phase. EXAFS analysis of uranium complexes with DBBP and DAAP were performed to understand the coordination behavior of U with phosphonate based solvents. The coordination number of U and the bond lengths at which the atoms are bonded to U were computed from Extended X-ray Absorption Fine Structure analysis (EXAFS) of U complexes. Subsequently the DFT studies were also performed to understand the molecular level interaction between uranyl nitrate and the ligands. A detailed Energy Decomposition Analysis (EDA) was performed to unravel the various energy components of the metal-ligand interactions. A good agreement was observed between the solvent extraction experiments, DLS studies, EXAFS analysis and DFT computations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128628"},"PeriodicalIF":5.2,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242200","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":"Physicochemical characterization of Protic ionic liquids containing propylalkylammonium cations and sulfonic acid-derived anions","authors":"Yuliya A. Fadeeva,&nbsp;Irina V. Fedorova,&nbsp;Matvey S. Gruzdev,&nbsp;Liudmila E. Shmukler,&nbsp;Lyubov P. Safonova","doi":"10.1016/j.molliq.2025.128671","DOIUrl":"10.1016/j.molliq.2025.128671","url":null,"abstract":"<div><div>This work presents the synthesis of a series of new protic ionic liquids (PILs) based on the methylpropylammonium cation with sulfate, methanesulfonate, and bis(trifluoromethanesulfonyl)imide anions, as well as a salt composed of the tripropylammonium cation and the methanesulfonate anion. Their thermal properties, electrical conductivity, and viscosity were thoroughly investigated. The transport properties and Walden plots were analyzed to elucidate the conduction mechanisms possible in these PILs. The obtained characteristics were compared with literature data for salts containing other propylammonium-based cations. To gain deeper insight into their properties, we complemented experimental measurements with computational methods. The analysis of their thermal behavior and the calculation of molar conductivity were supported by quantum chemical calculations at the B3LYP-GD3/6–31++G(d,p) level of theory. These computations determined the Gibbs free energy of ion pair formation, cation-anion interaction energies, and van der Waals volumes. Furthermore, correlation equations were established between the experimental molar volumes of the PILs and the computed sums of the van der Waals volumes of the corresponding ions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128671"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242242","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":"Plugging mechanism of preformed particle gels in fractured formation: Development of dynamic gelling model","authors":"Qingsheng Meng ,&nbsp;Yongsheng Liu ,&nbsp;Lin Chai ,&nbsp;Wenbo Cheng ,&nbsp;Qiang Sun","doi":"10.1016/j.molliq.2025.128663","DOIUrl":"10.1016/j.molliq.2025.128663","url":null,"abstract":"<div><div>Preformed particle gels (PPGs) have been demonstrated as effective materials for fracture plugging. However, the dynamic migration and distribution patterns of gel particles within fractures remain unclear; the relationship between gel migration and plugging effectiveness is not well-defined, and the underlying plugging mechanism is yet to be fully understood. By accounting for the interaction forces between gel particles, this study develops a dynamic gelling model for PPGs in fractured formations using a multiscale coupling approach. This model enables in-depth analysis of particle migration and plugging behavior. Simulation results indicate that the hydrogen bond force and the liquid bridge force play dominant roles in the gelling process, accounting for 46.4 % and 28.5 %, respectively. The plugging process can be divided into four stages: migration, gelling, plugging, and stabilization. The gel cluster structures evolve from disordered to ordered, from small clusters to long chains, and ultimately form stable clustered gel structures. The pressure after fracture plugging increases from 0.059 MPa to 0.222 MPa, a rise of 2.76 times, confirming the effectiveness of fracture plugging. Within the plugged zone, a relatively small number of strong force chains support the majority of the external load on the particle system, determining the structural strength. Meanwhile, uniformly distributed weak force chains interact with the strong force chains, playing a critical role in maintaining shear stability. The study verifies that PPGs can rapidly form stable gel networks in fractures, significantly enhancing plugging performance. The proposed model offers valuable theoretical and technical insights for mitigating well leakage in complex formations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128663"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262393","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":"Adsorptive removal of trace lead from drinking water in a functionalized activated carbon fibers fixed bed column: Experimental and modeling study","authors":"Qi Zuo ,&nbsp;Hong Zheng ,&nbsp;Pengyi Zhang ,&nbsp;Yu Zhang ,&nbsp;Jiejing Zhang","doi":"10.1016/j.molliq.2025.128659","DOIUrl":"10.1016/j.molliq.2025.128659","url":null,"abstract":"<div><div>Functionalized activated carbon fibers (ACFs) have good application prospects for eliminating trace heavy metals ions from water. Continuous removal in a fixed bed is preferred and supposed industrially feasible for the elimination of various pollutants in comparison to batch operation. Herein, ACFs was pretreated using H₂O₂ and further functionalized by polydopamine (PDA). The as-prepared PDA/OACF material maintained high specific surface area, micro-mesoporous structure and abundant functional groups, which facilitated the rapid diffusion of trace Pb(II) ions to the surface through electrostatic attraction and subsequent coordinated complexation. Its dynamic adsorption behavior for trace Pb(II) ions was investigated at different bed heights, flow rates and influent lead ions concentrations using a continuously operating fixed-bed adsorption device. PDA/OACF could purify over 127.80 L (22,421 BVs) simulated drinking water containing 150 μg L⁻¹ Pb(II) ions under optimal conditions and maximum adsorption capacity which effluent Pb(II) concentration met safe drinking water standard attained 33.01 mg/g, which was obviously higher than the corresponding static adsorption capacity of 20.34 mg/g at an initial concentration of 150 μg L⁻¹. The results of mass transfer zone (MTZ), Reynolds number (R_e) and pressure drop obtained at different conditions indicated that the fixed-bed had relatively small resistance and PDA/OACF adsorbent was highly suitable for dynamic adsorption of Pb(II) ions in fixed-bed. Thomas and BDST models could fit the dynamic adsorption data well. The actual tap water containing trace lead could also be efficiently purified and 0.6 g PDA/OACF could purify about 44 L (7719 BVs) tap water containing 150 μg L⁻¹ Pb(II). PDA/OACF shows superior cost competitiveness and application prospect in the purification of drinking water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128659"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242203","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":"Protic ionic liquid-driven vesicles: structural and physicochemical insights into a potential nanocarrier for gastrointestinal drug delivery","authors":"Nahir Dib ,&nbsp;M. Alejandra Luna ,&nbsp;Cristian M.O. Lépori ,&nbsp;M. Carola Sabini ,&nbsp;N. Mariano Correa ,&nbsp;R. Darío Falcone","doi":"10.1016/j.molliq.2025.128653","DOIUrl":"10.1016/j.molliq.2025.128653","url":null,"abstract":"<div><div>The protic ionic liquid-surfactant imim-AOT (1-methylimidazolium 1,4-bis-2-ethylhexylsulfosuccinate) spontaneously self-assembles into unilamellar vesicles in aqueous solution at room temperature, without the need for external energy input. The protic character of the imim⁺ cation appears to play a key role in the vesicle-forming capability of imim-AOT. These vesicular aggregates exhibit an average diameter of 122–132 nm, a low polydispersity index (∼0.25), and a strongly negative ζ-potential (−55 ± 5 mV), indicating pronounced electrostatic repulsion and excellent colloidal stability. The vesicles remain stable over extended periods (weeks) and across a broad pH range (2.4–8.1), including highly acidic conditions that mimic the gastric environment. <em>In vitro</em> cytotoxicity studies using Vero cells evaluated through MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) and neutral red uptake (NRU) assays revealed low cytotoxicity, with cell viability maintained at or above 80 % for imim-AOT concentrations ≤6 × 10⁻⁵ M. These findings highlight imim-AOT vesicles as candidates for potential application in the oral delivery of bioactive compounds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128653"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262317","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":"Relevance of brine-oil interfaces in understanding interfacial behavior of asphaltenes","authors":"Angela C.P. Duncke ,&nbsp;Paulo R. de Souza Mendes ,&nbsp;Aurora Pérez-Gramatges","doi":"10.1016/j.molliq.2025.128673","DOIUrl":"10.1016/j.molliq.2025.128673","url":null,"abstract":"<div><div>Langmuir pressure-area (<em>π-A</em>) isotherms have been used to investigate the behavior of asphaltene interfacial films, specially at simple water-air interfaces. However, to understand their behavior in complex interfaces, such as those find in crude oil emulsions, more realistic interfaces are essential. Here, asphaltenes were characterized via SEM microscopy, EDS, CHN elemental analysis, and FTIR, and the behavior of their films was investigated at water-air, water-oil, and brine-oil interfaces using <em>π-A</em> isotherms and rheological measurements. Results reveal that the nature of the interface and asphaltene concentration dictate film rigidity and molecular organization. At the water-air, increasing the initial-spread concentration of asphaltenes leads to aggregation, reducing the molecular area and enhancing film rigidity up to a critical threshold of approximately 0.30 m²/mg, beyond which multilayer formation occurs without further increasing rigidity. The presence of oil top-phase induces asphaltene hydrocarbon side-chains to organize towards the oil, resulting in less compact, more flexible films. Conversely, salts in the aqueous phase increases interfacial rigidity due to electrostatic interactions that anchor asphaltene molecules, revealing a compensatory effect between oil-induced hydrocarbon chains organization and salt-induced anchoring. These findings underscore the limitations of using simplified water-air interfaces and highlight that brine-oil interfaces provide a more realistic model for studying asphaltene behavior. Also, novel insights into the molecular-level interactions governing asphaltene film are provided, which helps understanding the interfacial phenomena in complex hydrocarbon-water systems where both salinity and interface type are critical variables.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128673"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242244","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":"Flower-like Fe3O4@manganese dioxide@tannic acid core-shell structure for efficient adsorption of dyes and Mn (VII) in water","authors":"Chuanjin Wang ,&nbsp;Tianhang Yang ,&nbsp;Tongyin Zhang ,&nbsp;Ning Zhang ,&nbsp;Li Zhou ,&nbsp;Jun Li ,&nbsp;Fei Gao ,&nbsp;Yong Ma ,&nbsp;Tingxi Li","doi":"10.1016/j.molliq.2025.128615","DOIUrl":"10.1016/j.molliq.2025.128615","url":null,"abstract":"<div><div>It causes water pollution mainly from textile wastewater and industrial wastewater in large quantities, which causes irreversible harm to the environment. In this study, a novel composite adsorbent (Fe₃O₄@MnO₂@TA) was synthesized by integrating tannic acid (TA) with Fe₃O₄ and MnO₂ via a hydrothermal method. The adsorption performance of the composite toward methylene blue (MB), malachite green (MG), crystal violet (CV), and Mn (VII) in aqueous solution was systematically investigated. The Fe₃O₄@MnO₂@TA composites were characterized by SEM, TEM, XRD, FTIR, TGA and BET. The magnetic magnitude of Fe₃O₄@MnO₂@TA composites was 5.06 emu g⁻¹, which provided a magnetic basis for the recovery of the composites. Considering the target range of various influencing factors during the adsorption process, the effects of such variables as adsorbent type, initial concentration, adsorption time, and adsorption temperature on pollutant adsorption efficiency were investigated. The adsorption behavior of MB, MG, CV, and Mn (VII) was analyzed using several kinetic and isotherm models, with the Fe₃O₄@MnO₂@TA composites satisfied the pseudo-second-order kinetic model and Langmuir isotherm models. The interactions existing between the conformal materials and MB, MG, CV and Mn (VII) were simulated by Density Functional Theory (DFT) calculations, and the results of the simulations can be matched with the experimental data. The adsorption mechanisms are mainly related to electrostatic interactions, n-π/π-π interactions, and hydrogen bonding interactions. In conclusion, Fe₃O₄@MnO₂@TA composites are adsorbents with potential applications for the removal of ions and dyes from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128615"},"PeriodicalIF":5.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242543","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}