Journal of Molecular Liquids最新文献

{"title":"A novel alpha-terpineol-loaded niosome formulation coated with hyaluronic acid and evaluation of its anticancer properties in vitro","authors":"Mohammad Fathalizadeh,&nbsp;Masoud Homayouni Tabrizi,&nbsp;Maryam Tehranipour","doi":"10.1016/j.molliq.2025.127139","DOIUrl":"10.1016/j.molliq.2025.127139","url":null,"abstract":"<div><div>Alpha-terpineol (α-T) has been demonstrated to possess anti-cancer properties, however, its high hydrophobicity limits its direct application. This study aimed to prepare niosomes (N) coated with hyaluronic acid (HA) containing alpha-terpineol (α-TN-HA) and evaluate their inhibitory activity against cancer cells. Dynamic light scattering (DLS), field emission scanning electron microscopy (FESEM), and Fourier-transform infrared spectroscopy (FTIR) were used to characterize the hyaluronic acid coated α-TN noisome (α-TN-HA). UV spectroscopy was employed to assess the encapsulation efficiency (EE). α-TN-HAs were studied using several methods, including MTT and AO/PI as well as flow cytometry and real-time quantitative PCR (RT-qPCR). According to the results, α-TN-HA exhibited a spherical morphology with a size of 279.3 nm, a PDI of 0.30, a charge of −38.6 mV, and an EE of 89.05 %. α-TN-HA exhibited higher cytotoxic effects on cancer cells than normal HFF cells as determined by the cytotoxicity assay. Apoptosis induction was demonstrated in treated cells by the arrest of the SubG1 phase, the increase in apoptotic cells, and increased expression of <em>BAX</em>, <em>P21</em>, and <em>P53</em> genes. These results suggest that nanoparticles synthesized in this study could be useful for treating cancer.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127139"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428258","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 dynamic insight into imidazolium based deep eutectic solvent comprising carboxylic acids (C2 and C3): Experiments and DFT approach","authors":"Balungile Gasa ,&nbsp;Sandeep Yadav ,&nbsp;Ayushi Prajapat ,&nbsp;Prashant Singh ,&nbsp;Bakusele Kabane ,&nbsp;Nirmala Deenadayalu ,&nbsp;Indra Bahadur","doi":"10.1016/j.molliq.2025.127134","DOIUrl":"10.1016/j.molliq.2025.127134","url":null,"abstract":"<div><div>The physical properties including speed of sound (<em>u</em>), densities (<em>ρ</em>), refractive indices (<em>nD</em>) for the binary systems of 1:3 mol ratio of [1-butyl-2,3-dimethylimidazolium chloride to ethylene glycol], [BDMIM]Cl: EG], deep eutectic solvent (DES) and selected carboxylic acids (acetic acid and or propanoic acid) were measured including those of pure DESs at temperatures ranging from (293.15–313.15) K at atmospheric pressure using Anton Paar densitometer and Anton Paar refractometer. The measured data was used to calculate excess molar volumes (<span><math><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math></span>), deviation in isentropic compressibilities (Δ<span><math><msub><mi>k</mi><mi>s</mi></msub></math></span>), intermolecular free length (<em>L_f</em>), deviation in refractive indices (Δ<em>nD</em>) and isentropic compressibilities (<em>k_s</em>), these thermodynamic properties will be used to examine the types of intermolecular interactions between the prepared systems comprising imidazolium DES and acetic acid or propanoic acid. DFT calculations, natural bond order (NBO) analysis, electron localization function (ELF) and non-covalent interaction (NCI) analysis was done to understand the interactions occurring with DES and DES-carboxylic acid systems. Molecular Dynamics Simulations were also done for 250 ns to study root mean square deviation, root mean square fluctuations and radial distribution function of DES and DES-carboxylic acid systems. Lorentz-Lorenz equation was applied to correlate the volumetric properties and to predict the density and the refractive indices of binary mixtures. The predicted data were in good agreement with the experimental data.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127134"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A nonionic natural-based Gemini surfactant synthesized from rice bran oil and its application in enhanced crude oil recovery","authors":"Iman Nowrouzi ,&nbsp;Amir H. Mohammadi ,&nbsp;Abbas Khaksar Manshad","doi":"10.1016/j.molliq.2025.127092","DOIUrl":"10.1016/j.molliq.2025.127092","url":null,"abstract":"<div><div>This study addresses the challenge of using environmentally friendly materials and poor performance and high optimal concentration of natural and natural-based surfactants in enhanced oil recovery (EOR) process by synthesizing a novel, nonionic Gemini surfactant from rice bran oil as a natural and sustainable source, offering an alternative to traditional surfactants. Key tests, including critical micelle concentration (CMC) determination via surface tension, salt compatibility, adsorption onto porous media, wettability alteration, and carbonate plug injection, demonstrate the surfactant’s performance in EOR process. The problem of high interfacial tension (IFT) in oil reservoirs, which limits oil recovery, is mitigated using this surfactant due to its effective IFT reduction and stability in high-salinity environments. The surfactant achieved a low CMC of 975 ppm in the water–oil system at 75 °C, indicating efficient performance at lower concentrations than typical natural and natural-based surfactants. A minimum IFT value of 0.648 mN/m was obtained at optimum salinity. The surfactant was fully compatible with up to 80 K ppm salinity and relatively compatible with up to a salinity of 140,000 ppm. Following surfactant injection, oil recovery increased significantly, reaching a recovery factor of 73.3 % original oil-in-place (OOIP) with a 16.8 % improvement. This study demonstrates the potential of rice bran oil-derived Gemini surfactants as a natural-based, effective solution for EOR applications, advancing beyond conventional methods in the literature.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127092"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical studies on the photophysical properties and ESIPT behavior of HPQ derivatives","authors":"Cong-yue Wang ,&nbsp;Yi-xing Zhang ,&nbsp;Yan-chun Li ,&nbsp;Wen-zuo Li ,&nbsp;Qingzhong Li ,&nbsp;Xue-fang Yu","doi":"10.1016/j.molliq.2025.127145","DOIUrl":"10.1016/j.molliq.2025.127145","url":null,"abstract":"<div><div>In this work, DFT and TDDFT methods using both B3LYP and CAM-B3LYP functionals combined with 6-31G(d) and 6-31++G(d,p) basis set were used to study the ground state, excited state geometries, the electronic properties, vertical excitation and emission energies, as well as the ESIPT potential energy curves of the experimental synthesized HPQ derivatives (HPQ2-6) and the newly designed molecules DA1-9 and the extended conjugation structures. The effect of dispersion was also considered. We found that the substituents and solvent have significant effects on ESIPT behavior and its photophysical properties. The electron donating/withdrawing ability of substituents affects the electronic properties of excited molecules, which in turn regulates the emission wavelength. In addition, we found that the larger the polarity of the solvent, the more redshifted the emission wavelength and the smaller the energy barrier for ESIPT. Among the newly designed molecules DA1-9, DA8 with BBTD group substituted at the R₁ site, has potential application in near-infrared probes with emission wavelength of 972 nm at the TD-B3LYP-D3/6-31++G(d,p) level. In addition, extending conjugation not only facilitates the redshift of emission wavelength but also enhances the fluorescence intensity. This work provides important insights into the regulation of ESIPT dynamics and emission wavelengths of HPQ derivatives, which is important for designing novel NIR HPQ derivatives.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127145"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421791","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":"Exploring cation size effects in eutectic solvents: An experimental and molecular dynamics approach","authors":"Mariana H. Moreira ,&nbsp;Aimone J.C. Duarte ,&nbsp;Luís C. Branco ,&nbsp;Isabel M. Marrucho ,&nbsp;Luís F.G. Martins","doi":"10.1016/j.molliq.2025.127150","DOIUrl":"10.1016/j.molliq.2025.127150","url":null,"abstract":"<div><div>Eutectic solvents (ES) represent a promising class of environmentally friendly solvents, yet many aspects of their structural characteristics remain poorly understood. In this study, we have used molecular dynamics (MD) simulations in combination with experimental data to investigate the molecular structure and physicochemical properties of eutectic systems formed by combining carboxylic salts of sodium, potassium, and lithium with fatty acids. Our results highlight the key role of the cation in molecular arrangement, with the analysis revealing that metal cations promote interactions between salt and acid molecules. In addition, we observed that the size of the ionic radius significantly influences the eutectic point, to the extent that the eutectic may not be detected depending on the metal selected.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127150"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428256","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":"Proline concentration driven thermostability and hydration properties of ubiquitin","authors":"Rabiul Gazi,&nbsp;Sonu Kumar,&nbsp;Madhurima Jana","doi":"10.1016/j.molliq.2025.127108","DOIUrl":"10.1016/j.molliq.2025.127108","url":null,"abstract":"<div><div>Among the amino acids, proline belongs to the category that acts as a promising excipient for biotherapeutic protein stabilization under environmental stress, prevention for protein aggregation, fibrillation, etc. Understanding the molecular mechanisms by which proline solutions affect protein structures under thermal stress is essential for applications in bioinformatics, pharmaceutical industries, and the design of new excipients. This study aimed to elucidate the role of proline solution on protein structure and dynamics under thermal stress conditions. Atomistic molecular dynamics simulations explored how varying proline concentrations influence a model protein ubiquitin’s thermal unfolding or structural stability. The results revealed that at higher proline concentrations (≥2.5 M) the native-like folded state of ubiquitin is maintained through the structural contacts over the simulation period. In contrast, at lower concentrations (2 M), the stability time is reduced, and the pure water fails to prevent thermal stabilization of the protein and promote unfolding. Free energy profiles and unfolding pathways identified different intermediate states, suggesting that proline modulates protein stability, alters the solvation dynamics, and affects energy barriers for structural transitions compared to that in pure water. This study highlights the concentration-driven dual role of proline solutions; its preferential exclusion from the protein surface enhances hydration, while its self-association impacts the dynamics and structuring of water in the solvation shell. These findings highlight the concentration-dependent osmoprotective behavior of proline and its implications for protein stability, offering insights relevant to designing stabilization strategies for biomolecules under stress conditions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127108"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428257","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":"Acid-base equilibria of some organic acids and indicator dyes in water – 1-butanol binary solvent system","authors":"N.O. Mchedlov-Petrossyan ,&nbsp;O.N. Tychina ,&nbsp;T.A. Berezhnaya","doi":"10.1016/j.molliq.2025.127143","DOIUrl":"10.1016/j.molliq.2025.127143","url":null,"abstract":"<div><div>This work is devoted to the acid-base equilibria in water–1-butanol mixtures near the region of stratification. The <span><math><mrow><mtext>p</mtext><msubsup><mi>a</mi><mrow><msup><mrow><mtext>H</mtext></mrow><mo>+</mo></msup></mrow><mo>*</mo></msubsup></mrow></math></span> scale is estimated basing on the so-called NBS USA method for 82 mass % butanol, a solvent with low relative permittivity, <span><math><mrow><msub><mi>ε</mi><mtext>r</mtext></msub></mrow></math></span> = 20.8, high molar fraction of water, <span><math><mrow><msub><mi>x</mi><mrow><msub><mtext>H</mtext><mtext>2</mtext></msub><mtext>O</mtext></mrow></msub></mrow></math></span> = 0.475, and a polarity characterized by <span><math><mrow><msubsup><mi>E</mi><mrow><mtext>T</mtext></mrow><mtext>N</mtext></msubsup></mrow></math></span> = 0.657. The results are confirmed by measuring compensating effects of Volta cells. Glass electrode exhibits a good response in the <span><math><mrow><mtext>p</mtext><msubsup><mi>a</mi><mrow><msup><mrow><mtext>H</mtext></mrow><mo>+</mo></msup></mrow><mo>*</mo></msubsup></mrow></math></span> region from 2.49 to 12.15. Dissociation constants of different organic acids and indicator dyes are determined in 5 and 82 mass % of 1-butanol. The analysis of medium effects for p<em>K</em>_a values in 82 mass % 1-butanol, <span><math><mrow><mi>Δ</mi><mtext>p</mtext><msub><mi>K</mi><mtext>a</mtext></msub></mrow></math></span> = <span><math><mrow><mtext>p</mtext><msub><mi>K</mi><mtext>a</mtext></msub></mrow></math></span> − <span><math><mrow><mtext>p</mtext><msubsup><mi>K</mi><mrow><mtext>a</mtext></mrow><mtext>w</mtext></msubsup></mrow></math></span>, of 32 acid–base couples of various charge types and functional groups, shows that this mixed solvent displays differentiating action: the <span><math><mrow><mi>Δ</mi><mtext>p</mtext><msub><mi>K</mi><mtext>a</mtext></msub></mrow></math></span> vary within 6.7 units. The Hammett’s <span><math><mrow><mi>ρ</mi></mrow></math></span> constant increases by 1.6–1.8 times compared to water. The data are compared with those reported for other solvents. The <span><math><mrow><mi>log</mi><msup><mrow><mspace></mspace></mrow><mtext>w</mtext></msup><msubsup><mi>γ</mi><mrow><msup><mrow><mtext>H</mtext></mrow><mo>+</mo></msup></mrow><mtext>s</mtext></msubsup></mrow></math></span> = −0.30 value of the logarithm of the activity coefficient of transfer from water to 82 mass % 1-butanol is deduced. The last solvent can be recommended as an easily available medium that is suitable for studying of acid-base equilibria, <em>e.g</em>., for poorly soluble in water compounds. A set of p<em>K</em>_a values in 100 % 1-butanol is presented and compared with the literature data.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127143"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422321","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":"Comprehensive analysis of structural, dynamic, and thermodynamic properties of oil-in-water microemulsions coated with polyethylene oxide-decorated telechelic polymers and stabilized by non-ionic surfactants","authors":"A. Arbia,&nbsp;M. Khatouri,&nbsp;R. Ahfir,&nbsp;L. Talha,&nbsp;S. El Khaoui,&nbsp;Z. Basbassi,&nbsp;R. Elhajjam,&nbsp;M. Naji,&nbsp;M. Filali","doi":"10.1016/j.molliq.2025.127149","DOIUrl":"10.1016/j.molliq.2025.127149","url":null,"abstract":"<div><div>Molecular dynamics simulations are used to study the structural, dynamic and thermodynamic of properties neutral oil-in-water microemulsion particles coated with a telechelic steric polymer, polyethylene oxide-<span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span><span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>25</mn></mrow></msub></math></span> (PEO-D) at different <em>ϕ</em> volume fractions. The microemulsion particles are stabilised by a non-ionic surfactant Triton <span><math><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span> (<span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span>) and a co-surfactant Triton <span><math><msub><mrow><mi>X</mi></mrow><mrow><mn>35</mn></mrow></msub></math></span> (<span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>35</mn></mrow></msub></math></span>). We graft a telechelic polymer PEO-D, onto the surface of the <span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span> microemulsion particles, the number of polymers on a microemulsion being denoted by n(PEO-D), where n is between 0 and 26.9. The total potential of a <span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span> microemulsion system is composed of a hard sphere potential, a Van der Waals potential and a Yukawa-type repulsive potential introduced by the surfactants. For a system of <span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span> microemulsion particles coated with PEO-D polymer, a steric repulsion potential is added to the total potential. The structural and thermodynamic properties and interactions between the microemulsions are determined using the correlation function g(r), the structure factor S(q) and the osmotic compressibility <span><math><msub><mrow><mi>χ</mi></mrow><mrow><mi>T</mi></mrow></msub></math></span>. These properties show that increasing the volume fraction <em>ϕ</em> and adding the PEO-D polymer enhances the repulsive interactions. The dynamic properties are analysed using the mean square displacement MSD, the diffusion coefficient D, the viscosity <em>η</em> and the velocity autocorrelation function VACF. The dynamic results show that as the volume fraction or number of PEO-D polymers on each <span><math><mi>T</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>100</mn></mrow></msub></math></span> microemulsion particle increases, the particle dynamics become increasingly complex and the system becomes highly viscous.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127149"},"PeriodicalIF":5.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421788","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 simulations of cesium halide aqueous solutions and crystalline salts using phase-transferable polarizable force fields","authors":"Jan Dočkal ,&nbsp;Pavlína Mimrová ,&nbsp;Martin Lísal ,&nbsp;Filip Moučka","doi":"10.1016/j.molliq.2025.127121","DOIUrl":"10.1016/j.molliq.2025.127121","url":null,"abstract":"<div><div>Cesium, an important alkali metal halide, exhibits distinct behavior necessitating accurate modeling of its interactions. We present a refined polarizable force field for Cs⁺ ions, extending the set of DLM/2022-BK3 FFs, to improve predictions of cesium halide properties. The refined model accurately captures structural properties, phase transitions, and concentration-dependent properties of aqueous solutions of CsF, CsCl, CsBr, and CsI, including high concentrations. Structural insights reveal variations in hydration numbers and the formation of contact ion pairs, especially pronounced with larger counterions. Notably, the force fields accurately predict aqueous solubilities, highlighting their accuracy in both ion-water and ion-ion interactions. While primarily designed for single salt solutions, these models offer broad applicability, extending to complex mixtures. Our findings underscore the reliability and versatility of the developed Cs⁺ model and the DLM/2022-BK3 force fields, which provides a valuable tool for studying alkali metal halide systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127121"},"PeriodicalIF":5.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421806","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":"Removal of the antidepressants bupropion and sertraline from aqueous solutions by using graphene oxide: A complete adsorption/desorption evaluation for single-component and binary mixtures","authors":"Anastasia Koltsakidou ,&nbsp;Konstantinos N. Maroulas ,&nbsp;Eleni Evgenidou ,&nbsp;Dimitrios N. Bikiaris ,&nbsp;George Z. Kyzas ,&nbsp;Dimitra A. Lambropoulou","doi":"10.1016/j.molliq.2025.127147","DOIUrl":"10.1016/j.molliq.2025.127147","url":null,"abstract":"<div><div>Graphene oxide, a material with exceptional adsorption properties, was employed for the removal of two antidepressants, sertraline and bupropion, from aqueous solutions. Batch adsorption experiments were conducted, under various conditions, to determine the optimal parameters for efficient removal. Equilibrium was met at 3 h, at pH 4 for 1 g/L of dosage, while a removal of 86 % and 98 % was achieved for bupropion and sertraline, respectively. According to Langmuir model, adsorption capacities of 147.88 mg/g and 67.35 mg/g were achieved at 25 °C for sertraline and bupropion, respectively. Thermodynamic analyses showed that the adsorption of both drugs was endothermic and spontaneous. The binary adsorption studies were performed in different ratios and revealed a higher affinity for sertraline, where a removal efficiency of &gt; 90 % was maintained. The stability of the adsorbent under varying pH conditions was tested and showed higher stability at neutral conditions. Comprehensive material characterizations, including Fourier-transform infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Brunauer–Emmett–Teller (BET) surface area analysis, X-ray diffraction (XRD), and pH at the point of zero charge (pHpzc) were performed. These findings demonstrate the potential of graphene oxide as an efficient adsorbent for the removal of pharmaceuticals from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127147"},"PeriodicalIF":5.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}