Journal of Molecular Liquids最新文献

{"title":"Computational analysis of B, N, and S-doped coronene as an effective drug delivery system for the anti-cancer drug hydroxyurea","authors":"Mahabur Rahman Fahim ,&nbsp;Md Abu Shahid Chowdhury ,&nbsp;Kamal Hossain","doi":"10.1016/j.molliq.2025.128580","DOIUrl":"10.1016/j.molliq.2025.128580","url":null,"abstract":"<div><div>This study presents the investigation of doped-Coronene as a carrier for the delivery of the anticancer drug, Hydroxyurea. The efficacy of doped-Coronene as a carrier was examined through the analysis of various physicochemical and electronic properties, using density functional theory (DFT). All the geometries including drug, carriers and their complexes were optimized using the B3LYP functional with the 6–311++G(d,p) basis set. Here two different types of doped-Coronene were investigated against the Hydroxyurea drug: BN-doped Coronene (<span><math><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span>) and BNS-doped Coronene (<span><math><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span>). Both <span><math><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span> and <span><math><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span> physisorbed Hydroxyurea, with adsorption energies of −82.97 kJ/mol and −80.42 kJ/mol, respectively. Frontier molecular orbitals (FMO) analysis revealed that charge was transferred from the Hydroxyurea to the carrier during the complex formation process. The analogous properties of the Hydroxyurea drug were further validated by electron localization function (ELF) and electrostatic potential (ESP) measurement. Moving further, the charge decomposition analysis (CDA) was explored to provide a more detailed understanding of charge-transfer mechanism. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses identified weak van der Waals forces, attractive interactions, and low electron density at bond critical points, supporting easy drug detachment at the target site. In the solvent phase, adsorption energies decreased significantly, −35.55 kJ/mol for <span><math><mi>HU</mi><mo>@</mo><msub><mi>C</mi><mn>18</mn></msub><msub><mi>H</mi><mn>12</mn></msub><msub><mi>B</mi><mn>3</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math></span> and −35.10 kJ/mol for <span><math><mi>HU</mi><mo>@</mo><msub><mi>C</mi><mn>21</mn></msub><msub><mi>H</mi><mn>12</mn></msub><mi>BNS</mi></math></span>. This indicates that Hydroxyurea is likely to be released more easily in a physiological environment. Global reactivity descriptors and dipole moment values yielded favorable stability and reactivity for drug delivery applications. Overall, our computational analysis suggests that doped-Coronene could be a potential candidate for the delivery of Hydroxyurea.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128580"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262319","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":"Chemically surface-etched nanoparticles for tailored Pickering emulsions in enhanced oil recovery","authors":"Reza Khoramian ,&nbsp;Kamila Ganiyeva ,&nbsp;Miras Issakhov ,&nbsp;Peyman Pourafshary ,&nbsp;Saule Aidarova ,&nbsp;Altynay Sharipova","doi":"10.1016/j.molliq.2025.128613","DOIUrl":"10.1016/j.molliq.2025.128613","url":null,"abstract":"<div><div>Nanoparticles are widely used in Pickering emulsions, but their hydrophilic nature often limits interfacial effectiveness. This study explores a novel chemical etching method using the strong reductant sodium borohydride (NaBH₄) to enhance the interfacial properties of silica nanoparticles, improving oil recovery through more efficient Pickering emulsification. Characterization confirms surface etching through TEM and XPS, showing a rougher surface and a hydrodynamic size of 164.43 nm for etched silica, compared to 197.74 nm for bare silica. The etched silica nanoparticles exhibit increased hydrophobicity, as evidenced by FT-IR and contact angle measurements (θ = 75 ± 1° for etched silica vs. θ = 20 ± 1° for bare silica). At 500 ppm, modified silica nanoparticles facilitate Winsor emulsions I and II, with etched silica producing smaller, more stable droplets. Increasing the concentration to 2500 ppm reduces droplet size and tightens distributions, especially with etched silica, enhancing emulsion stability due to stronger interfacial layers, non-spherical shape, and lower bending resistance, as shown by desorption energy values of ⁓ 3.91 × 10⁻¹⁸ J for bare silica and ⁓ 3.49 × 10⁻¹⁶ J for etched silica. Pore-scale experiments demonstrate that surface-etched silica nanoparticles improve oil displacement and reduce residual trapping by promoting oil-in-water emulsions, outperforming bare silica due to stronger mechanical interactions, higher negative charge, and increased disjoining pressure (−4.81 × 10⁻⁴ Pa vs −8.38 × 10⁻⁴ Pa). This innovative modification approach, previously unexplored in oil recovery, offers a new pathway for enhanced oil mobilization and emulsion stability, with potential for broader applications in wastewater treatment, catalysis, and pharmaceuticals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128613"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154233","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":"[1–5] Sigmatropic rearrangement in the confined cavity of self-assembled nanotube under oriented external electric field","authors":"Misbah Asif ,&nbsp;Ahmed Lakhani ,&nbsp;Khurshid Ayub","doi":"10.1016/j.molliq.2025.128607","DOIUrl":"10.1016/j.molliq.2025.128607","url":null,"abstract":"<div><div>Supramolecular nanotubes, such as the belt[12]pyridine nanotube, provide a confined environment that significantly alters the reactivity of organic reactions through nanoconfinement. This study investigates the confinement effects on the 1,5 sigmatropic rearrangement, focusing on the impact of non-bonding interactions between the 1,3 diene and the belt[12]pyridine nanotube. We utilized density functional theory (DFT) to optimize transition states and evaluate activation energies (Ea), which are found to be reduced to 35.64 kcal/mol compared to the unconfined reaction (36.35 kcal/mol). The application of an oriented external electric field (OEEF) further lowered the activation energy to 33.12 kcal/mol, demonstrating the dual influence of confinement and electric fields on reaction dynamics. The study revealed that the interaction distances and bond lengths between reactants and transition states varied significantly within the nanotube cavity, with noncovalent interaction indices indicating enhanced stabilization. QTAIM and NCI analyses confirmed these interactions, reinforcing the concerted mechanism of the reaction as established by the synchronicity (Sy) calculations, which were found to be 0.95, 0.95, and 0.91 for bare, confined without field, and confined with field reactions. Overall, our findings suggest that employing belt[12]pyridine nanotubes can effectively promote the efficiency of organic reactions, opening new avenues for catalytic applications in confined environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128607"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216917","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":"Development of methacrylamide/methylmethacrylate copolymer modified biomass-carbon for superior Congo red adsorption: Leveraging RSM and machine learning for optimization and mechanistic insights","authors":"Mosaab A. Elbager ,&nbsp;Mohammad Al-Suwaiyan ,&nbsp;Tawfik A. Saleh ,&nbsp;Qusai M. Karrar ,&nbsp;Nadir M.A. Osman ,&nbsp;Maimuna U. Zarewa","doi":"10.1016/j.molliq.2025.128594","DOIUrl":"10.1016/j.molliq.2025.128594","url":null,"abstract":"<div><div>This study reports the synthesis and performance evaluation of a novel adsorbent composite, PMMGCF, developed from Arabian date palm leaves and modified with a methacrylamide (MAAm) and methyl methacrylate (MMA) copolymer for enhanced Congo Red (CR) dye removal from water. Structural and surface characterizations using BET, TGA, XRD, FTIR, SEM, and zeta potential analyses confirmed that polymer modification significantly increased porosity, thermal stability, and surface reactivity. The PMMGCF exhibited a maximum adsorption capacity of 411.71 mg/g, outperforming the unmodified green carbon fiber (GCF). Response Surface Methodology (RSM) with Central Composite Design (CCD) identified solution pH, adsorbent dosage, and initial CR concentration as significant parameters, with a reduced quadratic model achieving an R² of 0.9755. Kinetic analysis indicated chemisorption-driven uptake following the Elovich and pseudo-second-order models (R² = 0.9899 and 0.983). The Langmuir isotherm provided the best fit (R² = 0.973), indicating monolayer adsorption. Thermodynamic analysis revealed the process to be spontaneous and endothermic (ΔH° = 34.58 kJ/mol; ΔG° = −5.11 kJ/mol at 318 K). Additionally, machine learning models were employed to predict adsorption capacity, with the Gaussian Process Regressor achieving the highest accuracy (R² = 0.96; RMSE = 0.06), demonstrating the potential of data-driven approaches for adsorption system optimization. These findings establish PMMGCF as a high-capacity, scalable adsorbent suitable for industrial wastewater treatment applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128594"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242198","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":"Reversible fluorescence sensing: BODIPY integrated silica nanoparticles for the sensitive and selective “turn-off” detection of Au (III) ions in fully aqueous media","authors":"Nisa Demirbilek ,&nbsp;Aysenur Cataler Karakus ,&nbsp;Eda Erdemir ,&nbsp;Beyza Hamur ,&nbsp;Humbat Nasibov ,&nbsp;Erman Karakuş","doi":"10.1016/j.molliq.2025.128611","DOIUrl":"10.1016/j.molliq.2025.128611","url":null,"abstract":"<div><div>Gold ion species, including various oxidation states such as Au(I) and Au(III), exhibit extraordinary properties in both chemical and biological processes. Nevertheless, excessive amounts of gold ions, particularly Au³⁺, can pose significant risks to living organisms. Especially, high concentrations (around 200 μM) of Au³⁺ ions can be highly toxic. Given the potential hazards, there is an urgent need for precise and sensitive methods to detect these ions in various environments. In this work, a highly efficient and novel BODIPY functionalised fluorescent silica nanoparticle-based probe has been developed for the selective and sensitive detection of Au³⁺ ions. A BODIPY scaffold was chosen as a signal reporter unit and covalently attached to silica nanoparticles. The probe, <strong>BOD–SiNP</strong>, demonstrated a reversible “turn-off” fluorometric response with high sensitivity (LOD = 48 nM). Density Functional Theory (DFT) calculations were used to analyse the structure of the sensing system. Also, <strong>BOD–SiNP</strong> successfully detected Au³⁺ ions in real water samples. It is the first study to explore the use of silica nanoparticle-based systems for the fluorometric reversible detection of Au³⁺ ions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128611"},"PeriodicalIF":5.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216969","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":"Efficient removal of copper ions from wastewater using a novel magnetic ZnO-MnFe2O4 decorated on MWCNTs adsorbent","authors":"Saeed Zeinali Heris ,&nbsp;Hadi Pourpasha ,&nbsp;Ahsan Sagheb Asl ,&nbsp;Yaghoub Mohammadfam","doi":"10.1016/j.molliq.2025.128579","DOIUrl":"10.1016/j.molliq.2025.128579","url":null,"abstract":"<div><div>Copper (Cu), though an essential element, can become environmentally hazardous at elevated concentrations. Industrial releases of Cu(II) into water systems may accumulate in living organisms, posing health risks. Nanocomposite-based adsorption represents one of the most effective methods for Cu removal. In the present study the new magnetic nanocomposite, which includes ZnO and MnFe₂O₄ decorated on MWCNTs (MWCNTs&amp;ZnO&amp;MnFe₂O₄), was synthesized to elucidate its capability to adsorb Cu(II) ions from wastewater. This new adsorbent retained a high specific surface area (58.383 m²/g). This characteristic is crucial as it provides ample adsorption sites. Additionally, the ZnO nanoparticles play a vital role in preventing MWCNT agglomeration, which further improves the accessibility of these sites. These analyses indicated that the new magnetic nanocomposite was synthesized as a mesoporous material with a pore size of 13.5 nm and without impurities. The batch adsorption method and response surface methodology (RSM) were used to study adsorption efficiency. The maximum Cu(II) adsorption efficiency of 99.92 % was achieved at a Cu(II) ion concentration of 24.09 mg/L and an adsorbent dosage of 0.97 g/L. The kinetic study indicated the pseudo-second-order (PSO) exhibit a high level of agreement with the experimental data. The Freundlich isotherm (FI) model exhibited the best fit with the experimental data. Thermodynamic analyses revealed that the adsorption (AD) process is spontaneous and endothermic. As the adsorption/desorption process progressed through five stages, the efficiency showed a slight decline, dropping from 99.92 % to 92.12 %. One advantage is that the lowest concentration of MWCNTs&amp;ZnO&amp;MnFe₂O₄ (CZM) adsorbent can effectively purify water contaminated with Cu(II) ions over multiple cycles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128579"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216975","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":"Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces","authors":"Nijat Shukurov ,&nbsp;Antoine Djeukeng Momo ,&nbsp;Zdeněk Futera ,&nbsp;Bingxin Chu ,&nbsp;Arianna Marchioro ,&nbsp;Milan Předota","doi":"10.1016/j.molliq.2025.128539","DOIUrl":"10.1016/j.molliq.2025.128539","url":null,"abstract":"<div><div>We present a computational approach for processing classical molecular dynamics (CMD) computer simulations of liquids at solid/liquid interfaces to determine the second-order susceptibility <span><math><msup><mi>χ</mi><mrow><mo>(</mo><mn>2</mn><mo>)</mo></mrow></msup></math></span> from the hyperpolarizability <span><math><mi>β</mi></math></span> of individual water molecules parameterized by quantum calculations. We apply the method to microscopically flat surfaces, but the results can also be applied to scattering from spherical particles (second-harmonic scattering, SHS) in colloidal dispersions. Our <span><math><msup><mi>χ</mi><mrow><mo>(</mo><mn>2</mn><mo>)</mo></mrow></msup></math></span> values, calculated from molecular trajectories of aqueous NaCl solutions in contact with (101) quartz surfaces, demonstrate the effect of the surface charge density (0 to <span><math><mo>−</mo><mn>0.12</mn></math></span> C/m²) and salt concentration (0 to 0.8 M) on the second-order nonlinear response. Moreover, we decompose the total signal into contributions from layers at different distances from the interface, allowing us to distinguish the surface-specific contribution from that of the diffuse layer. Analysis of axial profiles of structural (density, dipolar orientation) and electrostatic (charge density, electric field, electric potential) properties allows us to link them with the optical response. The method can also be applied to other solvents and studies of the impact of different types of dissolved ions and molecules on the non-resonant SH signals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128539"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264835","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":"Structural dynamics and thermodynamic behavior of alcohol-polypropylene glycol binary systems: A dielectric spectroscopy study","authors":"Ravikant R. Karale ,&nbsp;Savita Kamble ,&nbsp;Suad Alwaleedy ,&nbsp;Pallavi Narwade ,&nbsp;Saeed Mohammed Al-Hamdani ,&nbsp;Ashok C. Kumbharkhane ,&nbsp;Arvind V. Sarode","doi":"10.1016/j.molliq.2025.128595","DOIUrl":"10.1016/j.molliq.2025.128595","url":null,"abstract":"<div><div>The present work reports the use of microwave dielectric spectroscopy to investigate the molecular dynamics of binary mixtures of four primary alcohols (methanol, ethanol, propanol, and butanol) with polypropylene glycols (PPG-1000 and PPG-2000) of varying chain length. Molecular interactions in terms of chain coiling and elongation in solution have been studied under various conditions, such as varying numbers of PPG monomer units and solvent environments. The Cole-Cole model is used to describe the complex permittivity spectra. The structural dynamics for the system under study have been carried out through dielectric parameters such as the static dielectric constant (ε₀), average relaxation time (τ₀), effective dipole moment (μ_eff), and Kirkwood correlation factor (g) over the wide frequency range of 0.01 GHz to 30 GHz and at temperatures of 278.15 K, 283.15 K, 288.15 K, 293.15 K, and 298.15 K. A comparison of the results of these binary mixtures implies that the dielectric properties of these solutions were affected by the number of monomer units of PPG molecules and also the solvent environment. The values of the effective dipole moment (μ_eff) decrease towards higher concentration of solute molecules due to an increase in effective dipole-dipole antiparallel alignment in all the studied cases. It was further confirmed by the values of the Kirkwood correlation factor (g). In addition, the thermodynamic properties of the systems were also calculated. The free energy of activation (ΔG) was found to be increasing with an increase in the chain length of PPG.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128595"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216918","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":"Extractive desulfurization of model jet fuel using metal chloride modified deep eutectic solvents","authors":"Rupam Chatterjee ,&nbsp;Debarati Mitra","doi":"10.1016/j.molliq.2025.128529","DOIUrl":"10.1016/j.molliq.2025.128529","url":null,"abstract":"<div><div>Crude oil contains various organic sulfur compounds comprising of heterocyclic and paraffinic hydrocarbons. During upgradation of crude oil, these sulfur compounds inevitably end up in the final products, which include different fuel fractions (gasoline, kerosene, diesel, etc.). Jet fuels are one such crude oil fraction. Combustion of high sulfur containing fuels lead to sulfur oxide emissions which is detrimental for the environment. Hydrodesulfurization (HDS) process is the conventional fuel desulfurization approach. However, this method is cost and energy intensive therefore, alternative desulfurization approaches are continually being investigated. One such fuel desulfurization route is solvent extraction utilizing deep eutectic solvents (DESs). In this investigation, a choline chloride and glycerol based DES has been formulated. Four different metal chlorides viz. iron(III) chloride, copper(II) chloride, zinc(II) chloride and tin(II) chloride were added to the DES with an objective to enhance the desulfurization efficiency. These solvents were characterized by FTIR, rheology, surface tension and Kamlet-Taft parameters. The effectiveness of these solvents towards desulfurization of model jet fuel has been analysed. A molecular dynamic simulation of the solvents as well as the model fuel has also been carried out for better understanding of the desulfurization process. Both the experimental and simulated findings indicated that the desulfurization efficiency of the DES containing copper(II) chloride was the maximum. The highest desulfurization efficiency of 99.15 % (on total sulfur basis) with a solvent:feed ratio of 1:5 at an operating temperature of 25 °C and an extraction time of 3 h was achieved using the aforementioned DES.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128529"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216915","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":"Design and optimization of chitosan–polyethylenimine encapsulated aluminum–palladium layered double hydroxide for efficient paraquat herbicide adsorption via Box–Behnken approach","authors":"Naoufel Ben Hamadi ,&nbsp;Ahlem Guesmi ,&nbsp;Wesam Abd El-Fattah ,&nbsp;Basmah H. Alshammari ,&nbsp;Naflaa A. Aldawsari ,&nbsp;Mohamed G. El-Desouky ,&nbsp;Ashraf A. El-Bindary","doi":"10.1016/j.molliq.2025.128604","DOIUrl":"10.1016/j.molliq.2025.128604","url":null,"abstract":"<div><div>The AlPd-LDH/CS-PEI hydrogel beads was created by embedding aluminum–palladium layered double hydroxide (AlPd-LDH) within a chitosan/polyethylenimine (CS-PEI) framework, utilizing epichlorohydrin as a cross-linking agent. These composite hydrogel beads were intended for the active capture of the cationic herbicide paraquat (PQ²⁺). A complete assessment of the structural and surface belongings of the adsorbent was conducted through various techniques, including PXRD, XPS, FESEM, EDX, FT-IR, and nitrogen adsorption–desorption isotherm. The study exposed a mesoporous architecture considered by a surface area measuring 57.54 m²/g. To investigate the adsorption process, batch tests were achieved, examining the belongings of pH, temperature, dosage, and initial paraquat concentration. Kinetic studies indicated that the adsorption method adhered to pseudo-second-order kinetics, while the equilibrium data fit the Langmuir isotherm model, which signifies monolayer adsorption. The calculated adsorption energy (34.58 kJ/mol) and thermodynamic limits (ΔG°, ΔH°, and ΔS°) indicate that the procedure is spontaneous and endothermic. An examination of the thermodynamic belongings reveals notable communications among the adsorbent and the adsorbate. These interactions primarily stem from physical forces such as electrostatic attractions, pore filling, π–π stacking, and hydrogen bonding, as opposed to covalent or coordinative chemical bonds. These results shed light on the favorable and reversible adsorption appearances of PQ²⁺ onto the hydrogel beads. Furthermore, optimization techniques, including Box–Behnken design (BBD) and response surface methodology (RSM), significantly enhanced adsorption efficacy, highlighting the potential of this composite for water purification requests.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128604"},"PeriodicalIF":5.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216912","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}