Journal of Molecular Liquids最新文献

{"title":"Efficient dispersion of high-content SiO2 particles across a broad pH range with anionic block copolymer in aqueous solution: An experiment and mechanism study","authors":"Jiejian You ,&nbsp;Qing Jiang ,&nbsp;Shihao Sun ,&nbsp;Xiaocheng Lin ,&nbsp;Jincheng Sui ,&nbsp;Xiafeng Liao ,&nbsp;Zhen Lu ,&nbsp;Linxi Hou ,&nbsp;Longqiang Xiao","doi":"10.1016/j.molliq.2025.127668","DOIUrl":"10.1016/j.molliq.2025.127668","url":null,"abstract":"<div><div>Dispersion of SiO₂ particles in aqueous solutions using block copolymers remains challenging, particularly due to degradation in highly alkaline environments and difficulty in achieving high solid content. Herein, we report the synthesis of an anionic block copolymer, poly(glyceryl methacrylate-<em>b</em>-sodium <em>p</em>-styrenesulfonate) (PGGMA-<em>b</em>-PSSS), containing abundant hydroxyl groups, <em>via</em> reversible addition-fragmentation chain transfer (RAFT) polymerization of sodium <em>p</em>-styrenesulfonate and glycidyl methacrylate monomers. The hydroxyl groups in PGGMA-<em>b</em>-PSSS serve as anchoring points, producing a steric hindrance effect between SiO₂ particles by interacting with silanol groups on the particle surface. Furthermore, electrostatic repulsion from the poly(sodium <em>p</em>-styrenesulfonate) block significantly enhances the dispersibility of PGGMA-<em>b</em>-PSSS in aqueous systems. A systematic investigation of the dispersibility of SiO₂ particles was conducted under various compositions and concentrations of PGGMA-<em>b</em>-PSSS across a wide alkaline pH range. Our results show the effective dispersion of sub-micron and micron-sized SiO₂ particles, achieving solid contents of up to 35 wt% over a wide pH range (3–13).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127668"},"PeriodicalIF":5.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877318","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":"Acidic deep eutectic solvents for simultaneous extraction of indole and quinoline from wash oil: Performance and mechanistic insights","authors":"Jinwen Wang ,&nbsp;Lan Yi ,&nbsp;Jialing Chen ,&nbsp;Li Guo ,&nbsp;Xiaoqin Wu ,&nbsp;Wen-Ying Li","doi":"10.1016/j.molliq.2025.127662","DOIUrl":"10.1016/j.molliq.2025.127662","url":null,"abstract":"<div><div>Developing molecularly-tailored solvents for efficient separation is crucial in chemical engineering. This study investigated an acidic deep eutectic solvent (DES), composed of tetraethylammonium chloride and oxalic acid dihydrate (TEAC/OA), for the environmentally-friendly simultaneous extraction of indole and quinoline from model wash oil. The TEAC/OA DES demonstrates exceptional performance, achieving 90.89 % indole and 99.59 % quinoline extraction, surpassing reported DESs and ionic liquids. Molecular dynamics simulations and spectroscopic analysis reveal a selective hydrogen bond mechanism: Cl⁻ anions interact with indole via N–H⋯Cl⁻, while oxalic acid interacts with quinoline via O–H⋯N. Distinct stoichiometries (2:1 indole:Cl⁻ and 1:1 quinoline:–COOH) further highlight the tailored molecular recognition. This work provides a molecular-level understanding for designing DESs with optimized interactions for targeted separations in molecular liquids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127662"},"PeriodicalIF":5.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874481","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 sustainable and comprehensive protocol for spectrofluorimetric assay of lornoxicam in pharmaceutical dosage forms using biomass-based carbon dots: Evaluation of whiteness, greenness, and blueness of the methodology","authors":"Mohamed A. Abdel-Lateef ,&nbsp;Noha S. katamesh ,&nbsp;Hassanien Gomaa ,&nbsp;Ibrahim A. Darwish","doi":"10.1016/j.molliq.2025.127653","DOIUrl":"10.1016/j.molliq.2025.127653","url":null,"abstract":"<div><div>In this study, water-soluble carbon dots (B-CDs) were synthesized from the peel of red pitaya fruits. The synthesized B-CDs were characterized and recognized by optical, microscopical, and spectroscopical techniques. In addition, the quantum yield of the prepared B-CDs was determined. The prepared B-CDs exhibit distinctive fluorescence spectra at 369.5 nm and 441.5 nm for excitation and emission, respectively. On the other hand, lornoxicam exhibits a UV-absorbance spectrum with the highest peak of 370 nm, which thoroughly overlapped with fluorescence excitation of the prepared B-CDs and competed with its absorption. Consequently, the fluorescence of the prepared B-CDs was quenched, and a novel fluorescence analytical method was developed to determine lornoxicam based on the primary inner filter effect mechanism. The validation of the method exhibited a linearity of 1.5–12.0 µg/mL with a detection limit of 0.405 µg/mL in addition to satisfactory recovery and accuracy. The study has effectively measured the amount of lornoxicam in different types of pharmaceutical dosage forms. Moreover, to ensure environmental sustainability, greener solvents were chosen in place of hazardous solvents, utilizing the Green Solvents Selecting Tool. Analytical Eco scale, NEMI, AGREE and Agree prep algorithms, SPMS, and Complex-GAPI, as well as an extensive greenness analysis, proved the technique’s advantageous ecological characteristics. In addition, the recent RGB12 and BAGI algorithms were applied to evaluate the greenness framework and were introduced as tools for examining the “whiteness” and “blueness” of the work.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127653"},"PeriodicalIF":5.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869452","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":"Room temperature growth of Turf-Shaped mesoporous CTAB assisted silica Nanoparticles: Towards enhanced rose bengal Opto-Chemical sensing","authors":"Shumaila Islam","doi":"10.1016/j.molliq.2025.127655","DOIUrl":"10.1016/j.molliq.2025.127655","url":null,"abstract":"<div><div>Sol-gel method is employed to synthesize the silica nanoparticles (SNPs) at room temperature. Cetyltrimethylammonium bromide (CTAB) was used as a surface-directing agent for mesoporous SNPs. The CTAB-assisted SNPs (C-SNPs) exhibited turf-shaped nanoparticle structure with low average surface roughness (Ra) around 4 nm, grain size within the range of 71 nm-91 nm, and thickness around 19 nm. The C-SNPs possessed a surface area of around 381 m²/g, a pore volume of approximately 0.81 cm³/g, and an average pore size of around 5 nm. The C-SNPs revealed thermally stable after 460 °C temperature. The rose bengal encapsulated C-SNPs (RB/C-SNPs) exhibited pKa (negative log of the acid dissociation constant) around 8.9 at 564 nm, color response ∼ 0.3 s in pH 12, without any leaching traces. Experimental findings suggest that the RB/C-SNPs sol possesses significant potential for sensing applications in challenging aqueous media relevant to daily life.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127655"},"PeriodicalIF":5.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874485","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":"Ab-initio insight into electrochemical characteristic of Zr2N monolayer as sodium ion battery by O and Se functional group strategy","authors":"Jiangtao Yin,&nbsp;Lingxia Li,&nbsp;Wenbo Zhang,&nbsp;Shengli Gong,&nbsp;Junqiang Ren,&nbsp;Maocheng Liu,&nbsp;Xuefeng Lu","doi":"10.1016/j.molliq.2025.127659","DOIUrl":"10.1016/j.molliq.2025.127659","url":null,"abstract":"<div><div>As a novel type of two-dimensional electrode material, MXene with versatile surface functional groups can provide additional active sites, exhibiting high pseudo capacitance and large specific capacity. This article uses first principles to investigate the electrochemical properties of oxygen and halogen elements modified Zr₂N as anode materials for sodium ion batteries. The results indicate that O and Se functionalized Zr₂N material is more suitable as an anode material for sodium ion batteries compared to other functionalized materials. Zr₂NT₂ (Zr₂NO₂ and Zr₂NSe₂) have low diffusion barriers to facilitate the diffusion of sodium ions, with a theoretical capacity of 293.29 mAh/g and 151.29 mAh/g, respectively. The open circuit voltage is in the range of 0–1 V, which can prevent the formation of lithium dendrites and ensure the safe operation of the battery. These characteristics are attributed to the redistribution of surface charges for functionalized Zr₂N, which results in uniform interaction forces between adsorbed atoms and the matrix, thereby improving the adsorption stability of sodium ions. In summary, this study reveals the energy storage performance mechanism of O and Se functionalized MXene electrode materials at the microscale, laying a solid foundation for subsequent experimental preparation.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127659"},"PeriodicalIF":5.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874483","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":"Insights into the binding interactions of Macitentan to bovine serum Albumin: A Spectroscopic, electrochemical and computational study","authors":"Selenay Sadak ,&nbsp;Çiğdem Kanbeş Dindar ,&nbsp;Md.Zahirul Kabir ,&nbsp;Fazal Rehman ,&nbsp;Saharuddin B. Mohamad ,&nbsp;Sercan Yildirim ,&nbsp;Bengi Uslu","doi":"10.1016/j.molliq.2025.127658","DOIUrl":"10.1016/j.molliq.2025.127658","url":null,"abstract":"<div><div>Macitentan (MACI) is an endothelial receptor antagonist used to treat pulmonary arterial hypertension (PAH). The pharmacokinetics and therapeutic efficacy of MACI are significantly influenced by its interaction with plasma proteins, especially bovine serum albumin (BSA). In this study, spectroscopic (fluorescence and UV–visible absorption spectroscopy), electrochemical, and computational techniques were applied to explore the binding properties and interaction mechanisms between MACI and BSA. The results indicated that the MACI quenched BSA fluorescence through a static mechanism. The interaction possessed a moderate binding affinity with K<em>_a</em> values ranging from 1.27 × 10⁴ to 7.25 × 10⁴ M⁻¹ at different temperatures. Hydrophobic forces and hydrogen bonds were identified as critical factors in stabilizing the complex based on thermodynamic parameters. The local environment of tryptophan residues in BSA was found to be altered following the addition of MACI, as revealed by synchronous and three-dimensional fluorescence spectra. The spectroscopic studies were supported by electrochemical analyses, which indicated the formation of an electro-inactive complex between MACI and BSA. From the molecular docking experiments, the most likely binding site for MACI was found to be site I of BSA. Several hydrogen bonds and hydrophobic contacts were observed during the interaction of MACI with site I of BSA. These findings provided detailed insight to understand the binding properties of MACI to BSA, which may be beneficial for medical and pharmaceutical applications in the future.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127658"},"PeriodicalIF":5.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874482","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 comprehensive modeling investigation of hydrogen sulfide absorption by Deep Eutectic Solvents","authors":"Atefe Rajabi,&nbsp;Reza Haghbakhsh,&nbsp;Amir Goshadrou","doi":"10.1016/j.molliq.2025.127649","DOIUrl":"10.1016/j.molliq.2025.127649","url":null,"abstract":"<div><div>Natural gas is a valuable source of energy, however, it also contains hazardous compounds, such as hydrogen sulfide (H₂S) acid gas, which needs to be eliminated to make it safe for use. If H₂S is released, it can cause serious hazards like environmental issues and human respiratory or even death. Up to now, amine-based solvents have been used for gas sweetening. However, they are not environmentally friendly solvents, so replacing them with green solvents is required. Deep Eutectic Solvents (DESs) are the high-potential candidates of green solvents for this purpose. This study investigated comprehensive thermodynamic modeling of H₂S solubilities in a wide range of different nature DESs using two thermodynamic approaches of φ-φ and γ-φ and one chemical absorption approach. The largest and most updated H₂S solubility in DESs’ data bank was gathered from open literature including 338 data points for 33 different DESs over a wide range of temperature and pressure. For the investigated approaches, the SRK-SRK, SRK-NRTL, and RETM (1:2) models with the <em>AARD%</em> values of 13.42, 11.64, and 11.21, respectively led to the best results. According to comprehensive investigation and data analysis, general guidelines for using different thermodynamic models for H₂S solubility in DESs were proposed.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127649"},"PeriodicalIF":5.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143879140","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 evaluation of poly(ionic liquids) based on vinyl pyridine as catalysts for the alkylation reaction using a real refinery feedstock","authors":"Javier Guzmán-Pantoja,&nbsp;Nohemi Ornelas-Robles,&nbsp;José Gonzalo Hernández-Cortez,&nbsp;Rafael Martínez-Palou","doi":"10.1016/j.molliq.2025.127651","DOIUrl":"10.1016/j.molliq.2025.127651","url":null,"abstract":"<div><div>The current technological necessity in the oil industry is the substitution of HF and H₂SO₄ in the alkylation process. To this end, great research efforts have been made to develop catalysts for this reaction. Among the technological alternatives, ionic liquids seem to be the most viable solution to this problem. Here, 4-vinylpyridine-based poly(ionic liquids) carrying Brønsted and Lewis acid sites were synthesized, characterized, and evaluated as catalysts of the alkylation reaction using a real refinery paraffins/olefins feedstock. The best catalyst was poly(4-vinyl pyridine <em>N</em>-propyl sulfonic acid) heptachloroaluminate (P4VPyPS-Al₂Cl₇), which gave rise to an alkylation yield of 99.7 % and selectivity to C8 of 62.9 %.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127651"},"PeriodicalIF":5.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877317","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":"Studies on several mixtures of PEG based phase change materials for heat transfer Applications: An experimental approach","authors":"Dana Bejan ,&nbsp;Nicoleta Cojocariu ,&nbsp;Elena Ionela Cherecheş ,&nbsp;Alina Adriana Minea","doi":"10.1016/j.molliq.2025.127652","DOIUrl":"10.1016/j.molliq.2025.127652","url":null,"abstract":"<div><div>This article discusses the properties of two polyethylene glycols (i.e. PEG 400 and PEG 200) together with several mixtures and their appropriateness as heat transfer fluids. The idea of the research stands on this research group previous studies on PEG 400 as heat transfer fluid and PEG 200 as a possible candidate for heat exchange processes. As far as these authors are aware, this approach of mixing PEGs for creating an improved heat transfer fluid is a complete novelty. The study compares the properties of six fluids in terms of differential thermal analysis, thermogravimetry, derivative thermogravimetry and differential scanning calorimetry. Plus, the thermal conductivity and the isobaric heat capacity were experimentally measured, while viscosity was estimated as an indication for the change in thermal transport. Experimental data were analyzed comparatively and were discussed in the context of the state of the art. Results indicated that mixtures between PEG 400 and PEG 200 can be a viable solution for heat transfer fluids, combining the advantages of the two polyethylene glycols and minimizing each PEG drawbacks.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127652"},"PeriodicalIF":5.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational investigation of the interfacial dynamics between NiO/MoS2 electrode and KOH solution in electrolytic hydrogen production","authors":"Jianping Zeng ,&nbsp;Haibo Yang ,&nbsp;Mingyue Li ,&nbsp;Chuanlin Xu ,&nbsp;Yunwang Shi ,&nbsp;Zhengyang Huo ,&nbsp;Qingyang Huang ,&nbsp;Yong Dai ,&nbsp;Song Chen","doi":"10.1016/j.molliq.2025.127641","DOIUrl":"10.1016/j.molliq.2025.127641","url":null,"abstract":"<div><div>Efficient and economical catalysts for water splitting are key factors in hydrogen-based energy technologies. The development of non-precious metal hydrogen conversion catalysts in alkaline media is much needed, but remains a great challenge. Using ultra-thin NiO/MoS₂ catalyst, the efficiency of hydrogen hydrolysis can be improved, however, the interaction between NiO/MoS₂ electrode surface and alkaline electrolyte solution in electrocatalytic system restricts the efficiency of hydrogen production, and the interaction mechanism is still elusive. In this study, Materials Studio software was employed to model the interaction between KOH solution (<em>aq</em>) and NiO/MoS₂ composite electrode surfaces with different ratios (0:4, 1:1, 1:2, 1:3) and to simulate with molecular dynamics (MD) method, aiming to discern the interaction patterns between these components. The primary objective is to lay a theoretical foundation for the research and development of NiO/MoS₂ electrocatalysts in the hydrogen production by electrolytic water.</div><div>The results showed at 298 K, the interaction between <em>aq</em> and composite electrodes comprising varying proportions of NiO to MoS₂ is characterized by mutual attraction. The interaction energy’s absolute value follows the sequence: NiO/MoS₂ (1:3) &gt; MoS₂ &gt; NiO/MoS₂ (1:2) &gt; NiO/MoS₂ (1:1). K⁺ and OH⁻ ions within the NiO/MoS₂ (1:3) system are markedly reduced in comparison to other ratios. The findings revealed that the interaction between KOH solution and NiO/MoS₂ inhibits the unimpeded movement of K⁺ and OH⁻ ions. Radial distribution function (RDF) analysis revealed that K⁺ and OH⁻ ions bond with water molecules in various composite electrode systems, particularly within short distances. Conversely, their non-bonding effects are not obvious in the long-range region. K⁺ exhibits the weakest bonding and non-bonding interaction with the NiO/MoS₂ (1:3) surface among the studied conditions. The results indicated that there are bonding and non-bonding interactions between <em>aq</em> and NiO/MoS₂, which are mainly provided by bonding. These findings contribute to a nuanced understanding of how variations in the NiO to MoS₂ ratio influence both bonding characteristics and the supramolecular organization of interfacial ions or water species.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127641"},"PeriodicalIF":5.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869423","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}