Journal of Molecular Liquids最新文献

{"title":"Diffusion behavior of phase change materials at the interface of aged asphalt binder based on molecular dynamics simulation and experimental analysis","authors":"Yingjie Hou ,&nbsp;Feng Ma ,&nbsp;Zhen Fu ,&nbsp;Jiasheng Dai ,&nbsp;Yujie Tang ,&nbsp;Tao Wang ,&nbsp;Wenhao Dong ,&nbsp;Yalu Wen ,&nbsp;Ke Shi","doi":"10.1016/j.molliq.2024.126758","DOIUrl":"10.1016/j.molliq.2024.126758","url":null,"abstract":"<div><div>To investigate the diffusion behavior of phase change materials (PCMs) in differently aged asphalts during leakage and their impact on asphalt performance, this study focuses on three PCMs: paraffin, lauric acid, and tetradecanol. The diffusion coefficients of these materials at various temperatures were predicted using molecular dynamics (MD) simulations, and their practical implications were evaluated through diffusion experiments and rheological property analysis. The results indicated that the diffusion coefficients of PCMs increased progressively with rising temperatures. Additionally, at mixing temperatures (160 °C), PCMs diffused more rapidly in older asphalt. However, this trend reversed at medium and low temperatures. Furthermore, the proximity of the material layer to the PCMs correlated with higher concentrations of PCMs in the asphalt and a greater impact on its performance. Dynamic shear rheometer (DSR) tests revealed that PCM diffusion into asphalt reduced its resistance to high-temperature deformation while enhancing its resistance to low-temperature cracking. The impact of PCMs on the rheological properties of asphalt increased with the degree of aging. Lauric acid, due to its attraction to the strongly polar asphaltenes and resins in asphalt, exerted a more pronounced effect on the rheological properties of long-term aged asphalt. In contrast, paraffin, with its longer molecular chain, had the least impact. Although diffusion was a long-term and slow process, the high temperatures during asphalt mixing were sufficient to modify asphalt properties to a depth of 10 mm. Thus, preventing PCM leakage during the mixing process should have been prioritized.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126758"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150762","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 of nonanoic acid composite vesicles as cosmetics carrier: Stability, skin permeability, antioxidant and antibacterial activity","authors":"Xinyu Fan ,&nbsp;Ying Yang ,&nbsp;Yuxi Gong ,&nbsp;Yuqi Zhan ,&nbsp;Xiangyu Zhang ,&nbsp;Shi Zhou ,&nbsp;Dongmei Wu","doi":"10.1016/j.molliq.2024.126772","DOIUrl":"10.1016/j.molliq.2024.126772","url":null,"abstract":"<div><div>Based on the inherent alkaline adaptability of fatty acid vesicles (FAVs) when in contact with the human body, along with the very narrow pH window for the formation and application of FAVs, which is far from the physiological pH range, this study successfully prepared a composite vesicle of non-ionic surfactant Tween60 (TW60) with nonanoic acid (NA) to migrate and expand the pH window. Acid-base titration confirmed that adding varying proportions of TW60 to sodium nonanoate (SN) solutions expanded the pH window from 6.6–7.5 to 1.28–6.52, widening it by 5.24, as determined by conductivity and turbidity. Studies under different conditions such as ionic strength, temperature, and storage time indicated that NA/TW60-FAV exhibited excellent stability. At a myricetin (MYR) concentration of 1 mg/mL and a pH of 6, encapsulation efficiency (EE) was 93.03 ± 0.03 %, and the drug loading capacity (DLC) was 8.65 ± 0.02 %, reaching the highest values. <em>In vitro</em> release and skin permeation results indicated that compared to free MYR solution (1 mg/mL), the skin permeability of the MYR-loaded composite vesicles (NA/TW60/MYR-FAV) was 1.64 times that of the MYR solution, significantly increasing skin absorption and retention, with a pronounced sustained release effect. The antioxidant activity experiments confirmed a significant enhancement in its ability to scavenge DPPH, ferric ions, and hydroxyl radicals (OH). The antibacterial experiments showed that NA/TW60/MYR-FAV had significant inhibitory effects against Escherichia coli (<em>E. coli</em>) and Staphylococcus aureus (<em>S. aureus</em>), indicating potential applications in cosmetics. In summary, the pH range of the blank composite vesicles (NA/TW60-FAV) aligns with the requirements for human skin adaptation, significantly enhancing the intrinsic value of the loaded substance. This indicates that it is a reliable and stable vesicle carrier, offering preliminary evidence for further research and application in the cosmetics industry.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126772"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151023","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":"Enhanced solvatochromic inversion in cationic stilbenes: Impact of π-extension on their solvent polarity sensitivity","authors":"Ignacio Aburto ,&nbsp;Matías Vidal ,&nbsp;Raúl Mera-Adasme ,&nbsp;Camila Pastenes ,&nbsp;Carolina Aliaga ,&nbsp;Moisés Domínguez","doi":"10.1016/j.molliq.2024.126781","DOIUrl":"10.1016/j.molliq.2024.126781","url":null,"abstract":"<div><div>Two series of cationic stilbenes with different length of their <em>π</em>-systems were synthesized and their spectral response in a wide range of solvent polarities exhibited inverted solvatochromism, with an inversion point occurring in mildly polar solvents. The addition of the 1,4-phenylene unit in the charge-transfer pathway of the dyes caused a notable shift in the solvent polarity at which the solvatochromic inversion point occurred. Quantum mechanics calculations corroborated the experimental findings, demonstrating charge transfer from the HOMO to the LUMO, with the 1,4-phenylene unit affecting orbital distribution. Multiparametric analysis indicated that these spectral behaviors are the result of a compensation of the sensitivity of the extended dyes to solvent acidity by solvent basicity, polarizability, and dipolarity. This study highlights the importance of <em>π</em>-extension in tuning the solvatochromic response of cationic dyes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126781"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151714","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":"Integrating computational and experimental insights into osmolyte-driven activation of Geobacillus kaustophilus L-asparaginase for acrylamide mitigation","authors":"F.İnci Özdemir ,&nbsp;Burak Servili ,&nbsp;Özge Demirtaş ,&nbsp;Gözde Şükür ,&nbsp;Ahmet Tülek ,&nbsp;Deniz Yildirim","doi":"10.1016/j.molliq.2025.127072","DOIUrl":"10.1016/j.molliq.2025.127072","url":null,"abstract":"<div><div>Osmolytes play a critical role in enhancing the stability and activity of enzymes for industrial applications. This study systematically investigated the effects of various osmolytes on the activity, optimal pH, temperature, stability, metal ion effects, storage, and acrylamide mitigation performance of L-asparaginase from the thermophilic <em>Geobacillus kaustophilus</em> (<em>Gk</em>ASNase). The experimental findings were further supported by computationally integrated tools such as homology modeling, docking, and molecular dynamics (MD) simulations. Among the selected osmolytes (maltose, sorbitol, trehalose, glycine, and sucrose), <em>Gk</em>ASNase showed the highest stability during 30 days of storage in the presence of maltose and arginine. Maltose increased <em>Gk</em>ASNase activity approximately 2-fold at 37 °C and 55 °C. In the presence of osmolytes, the <em>K_m</em> values of <em>Gk</em>ASNase decreased and the <em>V_max</em> values increased compared to controls at 37 °C and 55 °C. In the presence of osmolytes, the acrylamide mitigation performance of <em>Gk</em>ASNase increased by 1.7-fold in a 15 min reaction. The computational analysis indicates that L-asparagine as substrate enhances protein compactness and stability, while arginine as osmolyte increases flexibility and optimizes water distribution around the enzyme. These findings provide novel insights into enzyme stabilization that have implications for therapeutic and biotechnological applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"423 ","pages":"Article 127072"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169538","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 CO2 in organic solvent and polymer–solvent solutions","authors":"Jiaxiang Liu ,&nbsp;Wenjuan Wang ,&nbsp;Jixiang Li","doi":"10.1016/j.molliq.2024.126752","DOIUrl":"10.1016/j.molliq.2024.126752","url":null,"abstract":"<div><div>ScCO₂ spray coating through blending CO₂ with common coating solutions has become an environmentally friendly process in industrial spray coating application. Understanding the structural and diffusion properties of CO₂ in solvents and polymer solution is important for ScCO₂ spray coating. In this article, molecular dynamics simulation was performed to study the structural properties and diffusion coefficients in ScCO₂-organic solvent binary mixtures and ScCO₂-organic solvent-polymer ternary mixtures. The density of mixture is increased with increasing the mass fraction of CO₂ for most of studied solvents and the solubility parameter of the binary mixtures decreased approximately linearly. Furthermore, using poly(methyl methacrylate/n-butyl acrylate) [P(MMA/nBA)] as coating resin, the microstructures and interactions of CO₂, organic solvents and polymer in ternary mixtures were investigated through the diffusion and radial distribution function. It was found that the density and diffusivity of ternary mixtures also increased with increasing CO₂ content. Moreover, the number of the replacement of solvent molecules by CO₂ molecules is lower due to the higher interaction between n-butanol and [P(MMA/nBA)].</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126752"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150538","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":"Intermolecular interactions of BODIPY and SWCNTs in solutions, a new approach to obtaining in a supercritical CO2 the PMMA/BODIPY/SWCNTs composites","authors":"Artem S. Sherudillo,&nbsp;Lubov A. Antina,&nbsp;Michail M. Lukanov,&nbsp;Alexander A. Ksenofontov,&nbsp;Alexey A. Dyshin,&nbsp;Mikhail G. Kiselev,&nbsp;Mikhail B. Berezin,&nbsp;Elena V. Antina","doi":"10.1016/j.molliq.2024.126812","DOIUrl":"10.1016/j.molliq.2024.126812","url":null,"abstract":"<div><div>In the field of materials science, the preparation of new luminescent composite materials based on a mixture of various photoactive compounds with an extended absorption and fluorescence range from the visible to the infrared region is of particular interest. The range of applications for multicomponent photoactive composites is rapidly expanding, including light-harvesting devices and laser limiters. Accordingly, it remains essential to develop polymer dyeing technology that preserves the practically significant properties of the components while eliminating the use of toxic organic solvents and high temperatures.</div><div>We have created new polymer composites (PMMA/BODIPY/SWCNTs) based on poly(methyl methacrylate) (PMMA) and photoactive compounds of various natures: boron(III) dipyrromethenate (BODIPY) luminophores and semiconductor single-walled carbon nanotubes (SWCNTs), which have absorption and fluorescence ranges in the visible (green) and infrared regions of light, respectively. The concept of dispersing mixtures of BODIPY and SWCNTs in a PMMA polymer within a supercritical fluid environment was successfully demonstrated. In addition, at the first step, we analyzed the spectral properties of BODIPY solutions in the presence of various amounts of SWCNT suspensions (s-SWCNT) in ethanol (with the addition of cholic acid (CA) as a dispersing agent) and dimethylacetamide (DMAA).</div><div>Using computer simulation, we conducted an analysis of the possible influence of structural factors and intermolecular interactions between BODIPYs and SWCNTs on the optical properties of luminophores in solutions. The computer simulation indicated that non-covalent BODIPY·SWCNT structures form, exhibiting numerous electronic transitions and electron density redistribution within the nanotube (from one part to another) and between BODIPY and SWCNT within the supramolecular complex.</div><div>It has been experimentally established that BODIPY dyes demonstrate significant spectral properties both in ethanol solutions and in polymer composites containing SWCNTs. Initial results indicate that sc-CO2 solutions present an attractive possibility for immobilizing BODIPY/SWCNT mixtures into polymers, providing unique combinations of spectral characteristics. Thus, the proposed method is an effective way to develop new composites based on a mixture of photoactive compounds with an extended working spectral range from the visible to the infrared spectrum for various optical devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126812"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150994","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":"Delineating the effect of trehalose nanoparticles on aggregation pattern of apo-α-lactalbumin protein: A nano-approach towards counteracting proteinopathies","authors":"Danish Alam ,&nbsp;Tanzeel Khan ,&nbsp;Farha Naaz ,&nbsp;Tokeer Ahmad ,&nbsp;Mohammad Shahid ,&nbsp;Md.Imtaiyaz Hassan ,&nbsp;Asimul Islam ,&nbsp;Meryam Sardar","doi":"10.1016/j.molliq.2024.126746","DOIUrl":"10.1016/j.molliq.2024.126746","url":null,"abstract":"<div><div>Investigation of protein aggregation is a challenging and daunting task as it is associated with many amyloid-related diseases like Alzheimer’s, Parkinson’s diseases, etc. Sugar-based osmolytes are known to stabilize proteins under stress, however, their role in inhibiting protein aggregation is ambiguous. The role of molecular trehalose on the aggregation pattern of apo-alpha-lactalbumin protein (apo-α-LA) was studied earlier in our lab. In this study, we have utilized trehalose nanoparticles (TNPs) as an anti-aggregation agent against the thermally aggregated apo-α-LA. The effect of TNPs on the aggregation profile of apo-α-LA was observed by multi-spectroscopic and microscopic approaches, wherein UV–Vis spectroscopy, ThT assay, ANS fluorescence as well as Rayleigh scattering demonstrated that TNPs effectively prevent apo-α-LA aggregation when compared with molecular trehalose. Further validation was carried out with confocal microscopy that also supported the role of TNPs in preventing aggregation of apo-α-LA. Here, the effect of TNPs on the aggregation pattern of apo-α-LA was found to be a better than molecular trehalose, which advocates the application of nanotechnology to counter neurodegeneration. We believe that the inferences drawn from this study may suggest that the nanoparticle form of biocompatible sugar-related osmolytes can act as anti-aggregation agents toward protein aggregation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126746"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151220","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":"Multicomponent interfaced Ag2S@In2S3/Bi2O3 dual Z-scheme with visible light activity for enhanced photocatalytic decontamination of organic pollutants","authors":"Shruti Jain ,&nbsp;Swati ,&nbsp;Vinod Kumar ,&nbsp;Naveen Kumar ,&nbsp;Peter R. Makgwane ,&nbsp;Pardeep Singh ,&nbsp;Pankaj Raizada ,&nbsp;Sonia Grover ,&nbsp;Seshibe Makgato","doi":"10.1016/j.molliq.2025.126983","DOIUrl":"10.1016/j.molliq.2025.126983","url":null,"abstract":"<div><div>Ternary Ag₂S@In₂S₃/Bi₂O₃ nanocomposite materials were synthesized hydrothermally with varied compositions of Bi₂O₃ (10, 20, 30 wt%) and Ag₂S (1, 3, 5 wt%). The fabricated materials were characterized for structural, morphological, and optical characteristics and utilized for decontaminating a cationic dye, Rhodamine B (RhB) and Ciprofloxacin (CP), under visible light radiance. Ag₂S (3 wt%)@In₂S₃/Bi₂O₃(20 wt%) exhibited the maximum photocatalytic removal efficacy, i.e., 99.95 % in 40 min for RhB and 99.04 % in 140 min for CP, at a higher rate constant of 0.1656 min⁻¹ for RhB and 0.0238 min⁻¹ for CP. The best removal efficiency and rate constant in Ag₂S(3 wt%)@In₂S₃/Bi₂O₃(20 wt%) are mainly ascribed to the highest visible light absorption and formation of double Z-type heterojunctions, which is more effective for light-generated charge separation. Ag₂S (3 wt%) @ In₂S₃/Bi₂O₃(20 wt%) nanocomposite exhibited outstanding stability after five runs with a decrease of 7.88 % and 7.40 % in removal efficacy of RhB and CP respectively. ∙OH and O₂^∙- were major species in photocatalytic degradation, as determined by the study of trapping agents. The photocatalyst follows a dual Z-scheme scheme for charge transfer and RhB and CP degradation. The electrochemical analysis was carried out by Cyclic Voltammetry and EIS, which supported a smaller charge resistance after the nanocomposite’s formation. Ag₂S@In₂S₃/Bi₂O₃ heterostructures nanocomposites can be used as an effective photocatalyst for decontaminating organic pollutants from wastewater water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"423 ","pages":"Article 126983"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169584","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":"Effect of terminal polar group on self-assembly behavior of hockey-stick shaped mesogen containing biphenyl ester Schiff base derivatives with chalcone moiety","authors":"Rina Soni,&nbsp;Jayashree Patil,&nbsp;Kanu Katariya,&nbsp;Sachin Marathe,&nbsp;Shubhangi S. Soman","doi":"10.1016/j.molliq.2024.126724","DOIUrl":"10.1016/j.molliq.2024.126724","url":null,"abstract":"<div><div>In this study, the hockey-stick shaped mesogens <strong>H(6</strong>–<strong>16)</strong>, <strong>F(6</strong>–<strong>16)</strong> and <strong>CN(6</strong>–<strong>16)</strong>, based on biphenyl ester (with flexible alkoxy chain n = 6,8,10,12,14,16) and chalcone derivatives with terminal −H, −F and –CN group were designed and synthesized. The self-assembly formation of these molecules was studied using polarizing optical microscopy (POM) and differential scanning calorimetry (DSC). It is found that depending on the alkyl chain length as well as polar terminal group, nematic and smectic liquid crystalline phases were observed. Interestingly, molecules with lower alkoxy chain length in homologous series <strong>H(6</strong>–<strong>16)</strong>, <strong>F(6</strong>–<strong>16)</strong> (with n = 8–12) and high polarizability of cyano group in <strong>CN(6</strong>–<strong>16)</strong>, resulted in the strong intermolecular interactions and showed usual mesophase as observed by rod-like molecules (N, SmA and SmC mesophases). While longer alkyl chain length in homologous series <strong>H(6</strong>–<strong>16)</strong>, <strong>F(6</strong>–<strong>16)</strong> (with n = 14–16) along with SmA mesophase, cluster of SmC mesophases were observed in cooling cycle. Further, DFT theoretical calculations are carried out to comprehend the mesomorphic behavior of studied molecules and compared them with analogous reported compounds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126724"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150436","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":"Preparation, characterization, and adsorption mechanism of cogon grass-derived cellulose nanofibers/graphene nanoplatelets aerogels for diclofenac sodium removal from water","authors":"Siti Aisyah Saiful Adlee ,&nbsp;Nur Nabihah Abdul Rahman ,&nbsp;Mohammad Norazmi Ahmad ,&nbsp;Ahmad Fakhrurrazi Ahmad Noorden ,&nbsp;Anwar Iqbal ,&nbsp;Zaiton Abdul Majid ,&nbsp;Wan Hazman Danial","doi":"10.1016/j.molliq.2024.126760","DOIUrl":"10.1016/j.molliq.2024.126760","url":null,"abstract":"<div><div>The presence of diclofenac sodium (DCF) residues in water streams poses significant risks to aquatic ecosystems and human health. The ecotoxicity of pharmaceutical contaminants can be mitigated by developing advanced materials to supplement conventional wastewater treatment methods. This study aims to prepare and characterize the physicochemical properties of cogon grass-based cellulose nanofibers/graphene nanoplatelets (CNF/GnP) aerogels for the removal of DCF residues from aqueous solutions. CNF was successfully isolated from cogon grass through a series of processes, including bleaching, alkaline treatment, and TEMPO-mediated oxidation, followed by mechanical disintegration. Fourier Transform Infrared Spectroscopy (FTIR) revealed the composition of CNF and indicated the presence of physical crosslinking with GnP. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) confirmed CNF diameters ranging from 1.1 to 5.3 nm. Thermogravimetric analysis (TGA) demonstrated an increase in thermal stability from raw cellulose (269.94 °C) to CNF aerogel (296.96 °C) and CNF/GnP aerogel (309.45 °C). Both CNF aerogel and CNF/GnP aerogel were applied for the adsorption of DCF. The adsorption capacity and removal efficiency of CNF/GnP aerogel (219.3 mg/g and 95.47 %) were comparable to those of CNF aerogel (204.2 mg/g and 88.81 %) under optimal conditions: pH 4, 0.045 g adsorbent dosage, and an initial DCF concentration of 10 mg/L, indicating that the CNF matrix plays a significant role in the adsorption process. The adsorption behaviour followed the Langmuir isotherm and pseudo-second-order kinetic models. This study demonstrates the potential of CNF aerogel and CNF/GnP aerogel as sustainable adsorbents for DCF removal, contributing to the development of green technologies in alignment with Sustainable Development Goals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"419 ","pages":"Article 126760"},"PeriodicalIF":5.3,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151022","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}