Journal of Molecular Liquids最新文献

{"title":"Promising natural compounds for hypoglycemic therapy: in silico identification of GKRP inhibitors from Coffea arabica via DFT, molecular docking, and aqueous-phase molecular dynamics simulations","authors":"Jonathan Jason Sugihcahyana ,&nbsp;Christian Kenneth ,&nbsp;Dwi Hudiyanti ,&nbsp;Parsaoran Siahaan ,&nbsp;Daru Seto Bagus Anugrah","doi":"10.1016/j.molliq.2026.129256","DOIUrl":"10.1016/j.molliq.2026.129256","url":null,"abstract":"<div><div>Diabetes mellitus remains a significant global health problem, and targeting glucokinase regulatory protein (GKRP) offers a promising strategy to regulate glucokinase (GK) activity more safely without increasing the risk of hypoglycemia. Coffee, which is rich in bioactive phenolic compounds, has the potential to provide a natural product-based antidiabetic candidate. This study aims to identify <em>Coffea arabica</em> compounds as potential GKRP inhibitors and to characterize the complexes' dynamics. Initially, <em>Coffea arabica</em> compounds were screened using a blind docking approach against GKRP and ADME filtering. Out of 134 compounds, 12 compounds, particularly Fontanesine B (Fon), Formononetin (For), and Hesperetin (Hes), exhibited high binding scores (−8.1 to −10.6 kcal/mol) while adhering to Lipinski's rule and showing high gastrointestinal absorption. The 12 potential compounds were further characterized using density functional theory (DFT), simulated with GKRP-F1P complex in triplicate 200 ns molecular dynamics (MD) simulations, and calculated for their binding free energy using MM/GBSA. Principal component analysis (PCA) showed that some coffee ligands restrict the collective motion of GKRP, while the dynamic cross-correlation matrix (DCCM) revealed a strengthening of the motion correlation around the F1P binding site and the GK binding interface. Most of the ligands are strong electrophiles that interact with the key nucleophilic residue Glu153, stabilizing the bound configuration of F1P and lowering its binding energy. Overall, these results highlight coffee-derived polyphenols as promising GKRP inhibitors that can potentially maintain glucokinase activity and provide a basis for the development of coffee-based antidiabetic candidates.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129256"},"PeriodicalIF":5.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035898","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":"Synthesis and characterization of carboxylate functionalized graphene oxides (GO-CAA, GO-CPA & GO-CBA) for removing Cr from contaminated water","authors":"ANM Al-razee ,&nbsp;Jae Uk Yoon ,&nbsp;Mir Tamzid Rahman ,&nbsp;Md Nurul Abser ,&nbsp;Jin Woo Bae ,&nbsp;Namjun Cho","doi":"10.1016/j.molliq.2026.129263","DOIUrl":"10.1016/j.molliq.2026.129263","url":null,"abstract":"<div><div>Graphene oxide (GO) has been chemically functionalized with chloroacetic acid, 3-chloropropionic acid, and 4-chlorobutyric acid, to produce carboxyl-functionalized adsorbents GO-CAA, GO-CPA, and GO-CBA, respectively, for the effective removal of Cr ions from aqueous media. These adsorbents were thoroughly characterized by FT-IR, Raman, XRD, TGA, and SEM analyses. Batch adsorption experiments were conducted to evaluate the effects of pH, contact time, initial Cr concentration, adsorbent dosage, and temperature on the adsorption of Cr ions by GO-CAA, GO-CPA, and GO-CBA adsorbents under various conditions. Maximum Cr removal was observed at pH 1, with GO-CBA showing superior adsorption efficiency (98.7% at 25 mg/L, 0.01 g dosage), followed by GO-CPA (98.0%) and GO-CAA (96.3%). At 50 mg/L, complete Cr removal (100%) was achieved within 4 h using 0.015 g of each adsorbent. The adsorption process followed pseudo-second order kinetics, indicating chemisorption, and thermodynamic analysis confirmed the process as spontaneous and endothermic. The adsorption capacity values fitted well with the Langmuir isotherm, and the experimentally determined maximum capacities were 79.43 mg/g (GO-CBA), 71.02 mg/g (GO-CPA), and 50.58 mg/g (GO-CAA), closely matching the calculated values. GO-CBA exhibited the highest enthalpy and entropy changes, suggesting stronger interaction with Cr. Reusability tests demonstrated excellent regeneration performance and structural stability. Additionally, GO-CAA was effective in removing Cr(III) at pH 3. These results highlight the potential of carboxyl-functionalized GO materials, particularly GO-CBA, as efficient, stable, and reusable adsorbents for the removal of Cr from wastewater. This study opens avenues for further chemical tuning of GO-based materials for broader environmental remediation applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129263"},"PeriodicalIF":5.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035964","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":"Optimized Hansen solubility parameters method for pharmaceutical solids: O-HSP-pharm","authors":"Julian Ticona-Chambi ,&nbsp;Erivelton N. Carvalho ,&nbsp;Edvaldo A. Almeida ,&nbsp;Ana M.E. Santo ,&nbsp;Lourdes Infantes ,&nbsp;Silvia L. Cuffini","doi":"10.1016/j.molliq.2026.129267","DOIUrl":"10.1016/j.molliq.2026.129267","url":null,"abstract":"<div><div>Solubility is a key physical chemical property of pharmaceutical compounds, relevant not only for research studies but also for industrial processes. Therefore, solvent selection represents a critical step in the development of new pharmaceutical formulations and in the manufacturing of pharmaceutical products. According to the International Conference on Harmonization (ICH), solvent selection in these processes must be carefully evaluated and scientifically justified, highlighting the requirement for efficient methods to assist in this process. The Hansen Solubility Parameters (HSP) and its corresponding solubility sphere provide a theoretical framework for understanding the solubility behavior of compounds in different solvents. Although HSP were originally developed for polymer systems, their application to small molecules often requires adjustments or complementary experimental validation to achieve accurate predictions. For this reason, this study aimed to develop and evaluate an optimized method based on the HSP theory and experimental measurements, applied in small molecules drug. A set of eighteen molecules, including APIs, bioactive molecules, and coformers, were analyzed. The theoretical HSP and Hansen solubility sphere values were calculated using the Group Contribution method through the HSPmol software. Then, qualitative solubility information of forty-five representative solvents commonly used in the pharmaceutical industry, was input into HSPmol software, to optimize the HSP and solubility sphere values, using a desirability function. The results demonstrated that the O-HSP-pharm method reduced the overall error and improved the representativeness of the dissolved sphere. The Total Error value obtained with the optimization method was lower than that of the theoretical model, indicating higher predictive accuracy. Moreover, the results indicate that it is necessary to provide qualitative solubility information for at least 25 solvents to HSPmol in order to obtain a robust and representative solubility sphere. The optimized method provided useful solubility data, clearly identifying the best solvents for dissolving small molecules. These findings underscore the strong potential of the O-HSP-pharm method as a robust and reliable tool to guide experimental procedures and formulation design within the pharmaceutical field.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129267"},"PeriodicalIF":5.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035979","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":"2,1,3-benzothiadiazole-based probe exhibits inverted fluorosolvatochromism and aggregation-induced emission","authors":"Samara de Quadros ,&nbsp;Gleiston G. Dias ,&nbsp;Daniel F. Pietezak ,&nbsp;Robson S. Oliboni ,&nbsp;Vanderlei G. Machado","doi":"10.1016/j.molliq.2026.129270","DOIUrl":"10.1016/j.molliq.2026.129270","url":null,"abstract":"<div><div>Fluorosolvatochromic compounds are widely employed as probes for analyzing pure and mixed solvents, as their fluorescence emission wavelength and intensity vary with solvent environment. The 2,1,3-benzothiadiazole (<strong>BTD</strong>) nucleus is an attractive fluorophore for designing such probes, yet its fluorosolvatochromic behavior has not been systematically explored. Here, we report the synthesis and photophysical characterization of a novel <strong>BTD</strong>-based donor–π–acceptor probe (compound <strong>1</strong>), featuring a triphenylamino (TPA) substituent and a terminal alkynyl group. Optical properties were examined in a broad set of pure organic solvents and alcohol–water mixtures. The probe displays reverse fluorosolvatochromism, with an initial bathochromic shift in less polar solvents followed by a hypsochromic shift as polarity increases. This reversal is influenced by the terminal alkynyl group, which interacts with oxygenated solvents through hydrogen bonding, modulating excited-state stabilization and the emission response. Theoretical calculations indicate that the visible band arises from π–π* electronic transitions. The probe is fluorescent in the solid state, shows negligible emission in ethanol, is insoluble in water, and exhibits strong fluorescence in ethanol/water mixtures. These features support the aggregation-induced emission (AIE), promoted by the TPA unit. These findings provide new insights into the interplay between solvent environment, molecular structure, and aggregation in <strong>BTD</strong>-based systems, highlighting their potential for sensing, imaging, and materials science applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129270"},"PeriodicalIF":5.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074518","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":"From solvation thermodynamics to polarity scales and universalities","authors":"Costas Tsioptsias ,&nbsp;William Acree Jr ,&nbsp;Costas Panayiotou","doi":"10.1016/j.molliq.2026.129259","DOIUrl":"10.1016/j.molliq.2026.129259","url":null,"abstract":"<div><div>Reliable information on intermolecular interactions is crucial for molecular thermodynamic modeling and in a vast range of practical applications, including solvent screening. A wealth of such information may be extracted from experimental data on solvation quantities by consistent use of Solvation Thermodynamics. This is facilitated when a holistic approach is adopted involving large number of systems of diverse character and their specific and non-specific interactions are treated on a common basis. The present work combines quantum chemical information on over 1400 solute molecules and experimental information on solvation enthalpy and free energy in common solvents in order to extract information on dispersion, (di)polar, and hydrogen-bonding (HB) interactions from over 190,000 solute – solvent systems. The widely used Abraham's LSER (linear solvation energy relationship) model has been restructured for handling this information and for the development of new polarity scales as well as acidity (HB donor capacity) and basicity (HB acceptor capacity) scales. The number of solvent systems with known LSER-type solvent-specific parameters has been increased significantly along with its predictive capacity. Self-solvation quantities over a broad range of external conditions have been explored as well and their universalities at the boiling point and the (vapor – liquid) critical point have been identified. Solvation parameters facilitating the exchange of thermodynamic information between diverse polarity scales have been developed. The significance and perspectives of these developments are discussed.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129259"},"PeriodicalIF":5.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035959","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":"A dual-mode colorimetric sensor based on azo-pyridine for selective detection of copper ion","authors":"Masoumeh Saremi ,&nbsp;Asma Sepahdar ,&nbsp;Mohammad Nemati","doi":"10.1016/j.molliq.2026.129262","DOIUrl":"10.1016/j.molliq.2026.129262","url":null,"abstract":"<div><div>A novel colorimetric/fluorogenic dual-mode sensor (<strong>L</strong>) based on an azo compound was designed, synthesized, and evaluated for the visual detection of Cu²⁺ ions in aqueous medium. The structure of <strong>L</strong> was fully characterized using FT-IR, ¹H NMR, ¹³C NMR, and elemental analysis. The sensing performance of the ligand toward various cations was systematically investigated. Sensor <strong>L</strong> exhibited high selectivity for Cu²⁺ in aqueous solution, with a detection limit as low as 4.3 × 10⁻⁸ M. Remarkably, the ligand displayed a distinct color change from yellow to black upon interaction with Cu²⁺, which was clearly observable by the naked eye, while no noticeable color change in the presence of other competing ions. Job's plot analysis confirmed a 1:1 metal-to-ligand binding stoichiometry. The results of density functional theory (DFT) calculations showed that the topology and proper positioning of nitrogen and sulfur atoms were capable of coordinating as a tetradentate ligand and forming a complex with Cu²⁺ ions. However, the results indicated that the S<img>Cu interaction was more favorable than the N<img>Cu interaction in terms of energy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129262"},"PeriodicalIF":5.2,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035960","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 simulation of conformational and surface characteristics of ring and linear polymer nanoparticles with different chain stiffness","authors":"Krisana Monklang ,&nbsp;Yuya Doi ,&nbsp;Visit Vao-soongnern","doi":"10.1016/j.molliq.2026.129260","DOIUrl":"10.1016/j.molliq.2026.129260","url":null,"abstract":"<div><div>Monte Carlo (MC) simulations of coarse-grained (CG) <em>polyethylene-like</em> models were developed to investigate the impact of chain topology and chain stiffness on conformational and surface properties of free-standing ring and linear polymer nanoparticles in vacuum. The “<em>forcefield</em>,” to represent the intramolecular and intermolecular interactions, was treated by the Rotational Isomeric State (RIS) model and the Lennard-Jones (LJ) potential energies, respectively. The original RIS statistical weights were multiplied by the chain stiffness parameter (<em>k</em>) to mimic the characteristics of stiffer (<em>k</em> &gt; 1.0) and more flexible (<em>k</em> &lt; 1.0) chains in comparison to polyethylene (<em>k</em> = 1.0). For more flexible chains, bulk densities of polymer nanoparticles generally increase, resulting in sharper surface profiles and more compacted structures. Compared to linear chains, the density of ring polymer nanoparticles tends to be slightly higher, with noticeably sharper surface profiles, especially for more flexible chains. In the bulk region, bonds and chains typically exhibit random orientation; nevertheless, near the surface, particularly for stiffer chains, they show anisotropic arrangement. A lower fraction of <em>trans</em> state is apparent in more flexible polymers, which leads to smaller molecular dimensions.Polymer chains generally have their largest molecular axes aligned parallel to the surface, and a higher degree of this anisotropy is observed for more rigid chains. According to their intramolecular and intermolecular energetics, nanoparticles adopt denser structures with a larger fraction of <em>gauche</em> state for more flexible chains in the bulk region. Near the surface, chains typically adopt more <em>trans</em> conformation, and the reduction in density leads to faster monomer dynamics, which can be seen for linear chains, while monomer dynamics in ring polymers move more slowly due to bond connectivity. The distance of increased dynamics in the surface region is longer than the scale of bond length for both ring and linear polymer nanoparticles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129260"},"PeriodicalIF":5.2,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975659","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":"Synthesis of a novel hierarchical adsorbent AC@chitosan@PANI for removal of orange G: Synergistic effects, statistical physics modeling, and adsorption mechanism","authors":"Abdelali Grich,&nbsp;Taoufiq Bouzid,&nbsp;Aicha Naboulsi,&nbsp;Hicham Yazid,&nbsp;Abdelmajid Regti,&nbsp;Mamoune El Himri,&nbsp;Mohammadine El Haddad","doi":"10.1016/j.molliq.2026.129253","DOIUrl":"10.1016/j.molliq.2026.129253","url":null,"abstract":"<div><div>For A novel eco-friendly AC@chitosan@PANI composite adsorbent was synthesized via a three-step process: chitosan grafting onto activated carbon fibers, aniline impregnation, and in situ polymerization using sodium persulfate to form polyaniline. This composite was applied for Orange G anionic dye removal from aqueous solutions. The material's structural and surface characteristics were analyzed using FTIR, XRD, SEM, and EDX techniques. Adsorption isotherms were investigated at 298, 308, and 318 K. The adsorption process displayed three distinct stages: rapid initial uptake during the first 40 min (representing ∼50% of total adsorption), followed by gradual equilibrium attainment, achieving approximately 112 mg/g after 180 min at 298 K and pH 6. Kinetic data fitted well with the pseudo-second-order model. Mechanistic insights were obtained through multilayer model analysis, which demonstrated that temperature influences molecular orientation - low temperatures promote vertical alignment and molecular aggregation, while higher temperatures favor parallel configurations. Thermodynamic calculations confirmed an endothermic, physically-driven process. DFT calculations combined with NCI analysis provided molecular-level understanding of the adsorption mechanism. The composite exhibits a hierarchical structure with activated carbon as the core, chitosan as the intermediate layer, and polyaniline as the outer coating. The adsorption mechanism involves three synergistic interactions: hydrogen bonding, physical adsorption, and electrostatic attraction.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129253"},"PeriodicalIF":5.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975658","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":"Thiolated iron-based metal organic framework for lead (Pb2+) sequestration in aqueous phase: Promising application using novel polymeric mixed matrix media","authors":"Sayak Saha Chowdhury,&nbsp;Sirshendu De","doi":"10.1016/j.molliq.2026.129261","DOIUrl":"10.1016/j.molliq.2026.129261","url":null,"abstract":"<div><div>Novel polymeric macro-sized beads, designated as Fe-TA/PP, were synthesized using polyacrylonitrile, polyethersulfone polymers and iron thiomalate metal organic framework (denoted as Fe-TA) as nano-additive. A low-cost, one-pot synthesis method was adopted to synthesize Fe-TA offering the prospect for commercially viable large-scale production. The synthesized materials were comprehensively characterized and subsequently explored for lead (Pb) adsorption in water (reported for the first time). Fe-TA and Fe-TA/PP demonstrated a maximum Pb(II) adsorption capacity of 657 mg/g and 72 mg/g (estimated from Langmuir model) at 25 °C. The influence of solution pH, time and temperature was investigated as well. Fe-TA particles showed high selectivity (distribution coefficient: 5.38 × 10⁴ mL/g) and regenerative properties (4 cycles). The prospect of the beads was elucidated by the effective treatment of synthetically spiked real contaminated groundwater along with a fixed bed column study showing effective removal of Pb (reducing Pb concentration below allowable limit of 1 mg/L) from contaminated feed solution (concentration: ∼5.2 mg/L). An intra-particle diffusion model and adsorption-convection-diffusion based mass transfer model were utilized to analyze the adsorption performance in batch and column study. A chelating action between S and Pb was identified to govern the Pb uptake which was facilitated by strong charge-charge interaction.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129261"},"PeriodicalIF":5.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974006","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":"Biosynthesized Ag nanocrystals as efficient multiple recycled catalyst for effective removal of RB dye in water through assisted self-aggregation process","authors":"Babli Debnath ,&nbsp;Suari Debbarma ,&nbsp;Mitu Saha ,&nbsp;Ratan Das","doi":"10.1016/j.molliq.2026.129254","DOIUrl":"10.1016/j.molliq.2026.129254","url":null,"abstract":"<div><div>Many textile industrial waste contain different dyes, which are toxic compounds and potentially hazardous for living organisms and hence, its removal from water is necessary. Here, sensing of one of the most widely used Rose Bengal (RB) dye along with its removal process has been studied using synthesized saponin capped silver nanocrystals (Ag NCs). X-ray diffraction (XRD) analysis indicates the crystalline nature of the Ag NCs having FCC structure with an average crystallite size of 41 nm. FTIR spectral analysis confirms the capping of the nanocrystals by saponin and in addition, dynamic light scattering (DLS) study provides a zeta potential of −23.7 mV for Ag NCs. In the sensing process by Ag NCs, it has been observed that sensing of RB dye is sensitive down to 40 ppb spectroscopically and in that case, the removal efficiency has been found as 99.6%. Again, in the absorption spectra of the mixture of RB dye and AgNCs, the peak of RB dye gets blue shifted by 15 nm approximately with much decrease in the absorbance after 40 min of treatment, signifying the fact that RB dye gets self-aggregated through the H- aggregation process and as a result, sedimentation takes place. These AgNCs have been recovered through the centrifugation process and further reused as a multiple recycled catalyst for the removal of RB dye.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129254"},"PeriodicalIF":5.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}