Pub Date : 2026-03-15Epub Date: 2026-01-10DOI: 10.1016/j.molliq.2026.129254
Babli Debnath , Suari Debbarma , Mitu Saha , Ratan Das
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.
{"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 , Suari Debbarma , Mitu Saha , 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":"2026-03-15","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}
Pub Date : 2026-03-15Epub Date: 2026-01-09DOI: 10.1016/j.molliq.2025.129210
Oksana Bilous , Kirill A. Okrugin , Ali Lakkis , Reinhard Richter , Sofia Kantorovich
We present a systematic numerical study of a quasi-two-dimensional mixed system composed of Stockmayer-type dipolar particles and purely repulsive non-polar particles. By combining detailed cluster analysis with a quantitative evaluation of self-diffusion, we demonstrate how the interplay between particle area fraction, dipolar interactions, and an out-of-plane magnetic induction governs the structural organisation and dynamical behaviour of the mixture. We show that, in the absence of induction, isolated magnetic particles diffuse essentially in a Gaussian manner across all concentrations. At longer time scales, by contrast, the system enters a crowding-dominated diffusive regime, in which both the diffusion exponent and the non-Gaussianity vary monotonically with area fraction. Our findings provide a framework for interpreting diffusion phenomena in ferrogranular materials and pave the way for future experimental verification, particularly regarding induction-controlled cooling of non-magnetic components.
{"title":"Self-diffusion in ferrogranulates: Stockmayer model revisited","authors":"Oksana Bilous , Kirill A. Okrugin , Ali Lakkis , Reinhard Richter , Sofia Kantorovich","doi":"10.1016/j.molliq.2025.129210","DOIUrl":"10.1016/j.molliq.2025.129210","url":null,"abstract":"<div><div>We present a systematic numerical study of a quasi-two-dimensional mixed system composed of Stockmayer-type dipolar particles and purely repulsive non-polar particles. By combining detailed cluster analysis with a quantitative evaluation of self-diffusion, we demonstrate how the interplay between particle area fraction, dipolar interactions, and an out-of-plane magnetic induction governs the structural organisation and dynamical behaviour of the mixture. We show that, in the absence of induction, isolated magnetic particles diffuse essentially in a Gaussian manner across all concentrations. At longer time scales, by contrast, the system enters a crowding-dominated diffusive regime, in which both the diffusion exponent and the non-Gaussianity vary monotonically with area fraction. Our findings provide a framework for interpreting diffusion phenomena in ferrogranular materials and pave the way for future experimental verification, particularly regarding induction-controlled cooling of non-magnetic components.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129210"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035904","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}
Pub Date : 2026-03-15Epub Date: 2026-01-26DOI: 10.1016/j.molliq.2026.129323
Banti Baishya, Udeshna Priya Kakati, Abhijit Paul, L. Suraj Singh, Subrata Paul, Manoj Kumar Paul
We report the synthesis and mesomorphic properties of a new series of polar rod-shaped liquid crystals derived from substituted benzoic acid and vanillin. The rod-shaped liquid consists of polar substituents, such as nitro, fluoro, cyano, and trifluoromethyl groups, at the terminal position of the molecule. In contrast, the other ends of the molecule contained a methoxy group. The TGA thermogram shows that the polar rod-shaped molecules are thermally stable. The presence of a bulky trifluorocarbon in the compound results in a high thermal decomposition temperature. The rod-shaped mesogenic compound with an NO2 group at the terminal position displays an enantiotropic nematic phase, whereas in the presence of F, CF3 displays a monotropic nematic phase. The presence of the CN group discourages mesogenic behaviour. These compounds are fluorescent and emit light in the visible region (∼489 nm) with a large Stokes shift. Density functional theory studies were performed to optimise the structure of rod-shaped monomers with different polar substituents. It was found that among all the studied compounds, 4FVA was harder and more stable (i.e., less reactive), while 4NVA was softer and less stable (i.e., more reactive). Furthermore, 4FVA will act as a better electron donor in gas medium among all the compounds, as it has the highest HOMO energy (−0.21050 eV), and 4NVA will act as a better electron acceptor in chloroform medium among all the compounds with the lowest LUMO energy (−0.12443 eV). Additionally, the kinetic stability, reactivity, and dipole moment of all the monomers were explored using chemical reactivity parameters.
{"title":"Polar substituents on ester-imine rod-shaped liquid crystals: synthesis, photophysical, mesomorphism and DFT studies","authors":"Banti Baishya, Udeshna Priya Kakati, Abhijit Paul, L. Suraj Singh, Subrata Paul, Manoj Kumar Paul","doi":"10.1016/j.molliq.2026.129323","DOIUrl":"10.1016/j.molliq.2026.129323","url":null,"abstract":"<div><div>We report the synthesis and mesomorphic properties of a new series of polar rod-shaped liquid crystals derived from substituted benzoic acid and vanillin. The rod-shaped liquid consists of polar substituents, such as nitro, fluoro, cyano, and trifluoromethyl groups, at the terminal position of the molecule. In contrast, the other ends of the molecule contained a methoxy group. The TGA thermogram shows that the polar rod-shaped molecules are thermally stable. The presence of a bulky trifluorocarbon in the compound results in a high thermal decomposition temperature. The rod-shaped mesogenic compound with an <strong>NO</strong><sub><strong>2</strong></sub> group at the terminal position displays an enantiotropic nematic phase, whereas in the presence of <strong>F</strong>, <strong>CF</strong><sub><strong>3</strong></sub> displays a monotropic nematic phase. The presence of the <strong>CN</strong> group discourages mesogenic behaviour. These compounds are fluorescent and emit light in the visible region (∼489 nm) with a large Stokes shift. Density functional theory studies were performed to optimise the structure of rod-shaped monomers with different polar substituents. It was found that among all the studied compounds, <strong>4FVA</strong> was harder and more stable (i.e., less reactive), while <strong>4NVA</strong> was softer and less stable (i.e., more reactive). Furthermore, <strong>4FVA</strong> will act as a better electron donor in gas medium among all the compounds, as it has the highest HOMO energy (−0.21050 eV<strong>),</strong> and <strong>4NVA</strong> will act as a better electron acceptor in chloroform medium among all the compounds with the lowest LUMO energy (−0.12443 eV). Additionally, the kinetic stability, reactivity, and dipole moment of all the monomers were explored using chemical reactivity parameters.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129323"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074429","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}
Pub Date : 2026-03-15Epub Date: 2026-01-25DOI: 10.1016/j.molliq.2026.129322
Karen Chibana Ferreira , Guilherme Isquibola , Letícia Maciel de Souza , Clóvis Augusto Ribeiro , Flávio Junior Caires , Mario Henrique Gonzalez , Paulo Clairmont F. de Lima Gomes
This study reports the preparation, characterization, and application of three non-ionic hydrophobic deep eutectic solvents (HDES). The HDES prepared in this work were based on DL-menthol (MENT) as the hydrogen bond acceptor (HBA), combined with various carboxylic acids as hydrogen bond donors (HBDs), including acetic acid (AcA), decanoic acid (DCA), and dodecanoic acid (DDCA). Fourier Transform Infrared Spectroscopy analysis (FTIR) confirmed the formation of eutectic mixtures through characteristic shifts and broadening of OH and CO bands, as well as the disruption of carboxylic acid dimers. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TG/DTG) revealed that most mixtures formed eutectic systems with melting points lower than those of their individual components. However, the thermal behavior was complex, often exhibiting multiple crystallization or melting peaks. It suggests the formation of off-composition mixtures, polymorphic structures, or stable supercooled liquids depending on the specific molar ratio. After two years, the MENT: DCA and MENT: DDCA mixtures remained stable, with no significant changes observed in their FTIR spectra. In contrast, the MENT: AcA mixture exhibited significant spectral changes, indicating a weakening of intermolecular interactions. Evolved gas analysis (EGA) validated this by identifying the formation of menthyl acetate, indicating a slow esterification reaction over time. The MENT: AcA (1:1) HDES was successfully applied as an extraction solvent in a dispersive liquid-liquid microextraction (DLLME) method to preconcentrate contaminants from domestic sludge samples. The developed analytical methods demonstrated excellent performance. For parabens and bisphenol A analyzed by pyrolysis gas chromatography–mass spectrometry (Py-GC–MS), recoveries were above 90%, precision (CV%) was below 15%, and limit of detection (LODs) ranged from 25 to 50 μg L−1. For polybrominated diphenyl ethers (PBDEs) analyzed by gas chromatography coupled to an electron capture detector (GC-ECD), recoveries ranged from 72.1% to 93.1%, precision was below 15%, and LODs ranged from 4 to 6 μg L−1, highlighting the method's high sensitivity. These results demonstrate the effectiveness of HDES as robust and environmentally friendly solvents for environmental analysis.
{"title":"Characterization of hydrophobic deep eutectic solvents to evaluate their application as a solvent in dispersive liquid-liquid microextraction in liquid environmental samples","authors":"Karen Chibana Ferreira , Guilherme Isquibola , Letícia Maciel de Souza , Clóvis Augusto Ribeiro , Flávio Junior Caires , Mario Henrique Gonzalez , Paulo Clairmont F. de Lima Gomes","doi":"10.1016/j.molliq.2026.129322","DOIUrl":"10.1016/j.molliq.2026.129322","url":null,"abstract":"<div><div>This study reports the preparation, characterization, and application of three non-ionic hydrophobic deep eutectic solvents (HDES). The HDES prepared in this work were based on DL-menthol (MENT) as the hydrogen bond acceptor (HBA), combined with various carboxylic acids as hydrogen bond donors (HBDs), including acetic acid (AcA), decanoic acid (DCA), and dodecanoic acid (DDCA). Fourier Transform Infrared Spectroscopy analysis (FTIR) confirmed the formation of eutectic mixtures through characteristic shifts and broadening of O<img>H and C<img>O bands, as well as the disruption of carboxylic acid dimers. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TG/DTG) revealed that most mixtures formed eutectic systems with melting points lower than those of their individual components. However, the thermal behavior was complex, often exhibiting multiple crystallization or melting peaks. It suggests the formation of off-composition mixtures, polymorphic structures, or stable supercooled liquids depending on the specific molar ratio. After two years, the MENT: DCA and MENT: DDCA mixtures remained stable, with no significant changes observed in their FTIR spectra. In contrast, the MENT: AcA mixture exhibited significant spectral changes, indicating a weakening of intermolecular interactions. Evolved gas analysis (EGA) validated this by identifying the formation of menthyl acetate, indicating a slow esterification reaction over time. The MENT: AcA (1:1) HDES was successfully applied as an extraction solvent in a dispersive liquid-liquid microextraction (DLLME) method to preconcentrate contaminants from domestic sludge samples. The developed analytical methods demonstrated excellent performance. For parabens and bisphenol A analyzed by pyrolysis gas chromatography–mass spectrometry (Py-GC–MS), recoveries were above 90%, precision (CV%) was below 15%, and limit of detection (LODs) ranged from 25 to 50 μg L<sup>−1</sup>. For polybrominated diphenyl ethers (PBDEs) analyzed by gas chromatography coupled to an electron capture detector (GC-ECD), recoveries ranged from 72.1% to 93.1%, precision was below 15%, and LODs ranged from 4 to 6 μg L<sup>−1</sup>, highlighting the method's high sensitivity. These results demonstrate the effectiveness of HDES as robust and environmentally friendly solvents for environmental analysis.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129322"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074528","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}
Pub Date : 2026-03-15Epub Date: 2026-01-24DOI: 10.1016/j.molliq.2026.129272
Soumia Chliyah, Sanaa Rabii, Ayoub Lahmidi, Samir Chtita, Mhammed El Kouali, Abdelkbir Errougui
The transition to sustainable energy has highlighted the need for the development of electrolytic energy storage systems. Sodium-ion batteries (SIBs) are emerging as a promising alternative to lithium-ion batteries, offering advantages such as the availability of natural resources, reduced cost, and good low-temperature performance, making them particularly well-suited for large-scale energy storage applications. In this context, we employed two numerical simulation approaches: molecular dynamics (MD) and density functional theory (DFT) to examine the thermodynamic, structural, dynamic, and dielectric properties of the energy storage system {NaBF4 – Dimethylsulfoxide}. For this, we used the GROMOS force field for MD simulations under standard temperature and pressure conditions and at different concentrations ranging from 0.10 to 0.85 M. The DFT calculations were performed at the B3LYP functional level combined with the def2-TZVP and 6–311++G(d,p) basis sets, while implicit solvation effects were taken into account using the CPCM model. Finally, our results from MD and DFT approaches confirmed that the coordination environment of Na+ is formed by 3 DMSO molecules and one BF₄− anion. Moreover, the transport of ions as well as the dielectric response show a strong dependence on the salt concentration. Indeed, the increase in concentration leads to a decrease in ionic diffusion and a gradual drop in the dielectric permittivity of the electrolytic solution. These valuable results contribute to the optimization of a new generation of electrolytic systems related to sodium-based rechargeable battery technology.
{"title":"Concentration effects on the structural, transport, and dielectric properties of the energy storage system {NaBF4 – dimethyl sulfoxide} used in sodium-ion battery technology: A molecular dynamics approach and DFT method","authors":"Soumia Chliyah, Sanaa Rabii, Ayoub Lahmidi, Samir Chtita, Mhammed El Kouali, Abdelkbir Errougui","doi":"10.1016/j.molliq.2026.129272","DOIUrl":"10.1016/j.molliq.2026.129272","url":null,"abstract":"<div><div>The transition to sustainable energy has highlighted the need for the development of electrolytic energy storage systems. Sodium-ion batteries (SIBs) are emerging as a promising alternative to lithium-ion batteries, offering advantages such as the availability of natural resources, reduced cost, and good low-temperature performance, making them particularly well-suited for large-scale energy storage applications. In this context, we employed two numerical simulation approaches: molecular dynamics (MD) and density functional theory (DFT) to examine the thermodynamic, structural, dynamic, and dielectric properties of the energy storage system {NaBF4 – Dimethylsulfoxide}. For this, we used the GROMOS force field for MD simulations under standard temperature and pressure conditions and at different concentrations ranging from 0.10 to 0.85 M. The DFT calculations were performed at the B3LYP functional level combined with the def2-TZVP and 6–311++G(d,p) basis sets, while implicit solvation effects were taken into account using the CPCM model. Finally, our results from MD and DFT approaches confirmed that the coordination environment of Na<sup>+</sup> is formed by 3 DMSO molecules and one BF₄<sup>−</sup> anion. Moreover, the transport of ions as well as the dielectric response show a strong dependence on the salt concentration. Indeed, the increase in concentration leads to a decrease in ionic diffusion and a gradual drop in the dielectric permittivity of the electrolytic solution. These valuable results contribute to the optimization of a new generation of electrolytic systems related to sodium-based rechargeable battery technology.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129272"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074516","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}
Pub Date : 2026-03-15Epub Date: 2026-01-29DOI: 10.1016/j.molliq.2026.129293
Rahmat Sadeghi, Soheyl Vaali
Deep eutectic solvent (DES)-based nanofluids have emerged as a promising class of versatile, sustainable, and highly functional materials that synergistically combine the unique physicochemical and environmentally benign properties of DESs with the enhanced thermal, electrical, and functional characteristics of nanoparticles. Furthermore, the three-dimensional network architecture formed by DES increases the stability of the homogeneous dispersion of nanoparticles and prevents their aggregation. This review provides a comprehensive overview of the current progress in the types, synthesis strategies, stability, thermophysical properties, and theoretical investigations of DES-based nanofluids. A complete database of different types of nanomaterials and DESs used to prepare DES-based nanofluids will be presented along with the characteristics of the resulting nanofluids in terms of preparation method, stability, and thermophysical properties. Various approaches for the preparation, stabilization, and homogeneous particle dispersion have been discussed, along with various factors affecting the stability of these types of nanofluids. The thermophysical properties of the nanofluids—such as thermal conductivity, heat capacity, viscosity, density, photothermal conversion—are examined, highlighting the influence of the type and concentration of nanoparticle, type and composition of DES and temperature. A variety of theoretical studies including theoretical and semi-empirical equations, molecular dynamics simulations, aspen plus simulations, and machine learning that have been conducted to study the properties, stability, structure, interactions, and thermophysical properties of the nanofluids will also be discussed. This review will critically examine all the various studies and works carried out so far, and while pointing out the existing weaknesses and challenges, it will also present future research directions needed to address the shortcomings. Finally, this review concludes with an analysis of the strengths, weaknesses, opportunities and threats in this area.
{"title":"Deep Eutectic Solvent-Based Nanofluids: A Comprehensive Overview of Types, Synthesis Strategies, Stability, Thermophysical Properties, and Theoretical Investigations","authors":"Rahmat Sadeghi, Soheyl Vaali","doi":"10.1016/j.molliq.2026.129293","DOIUrl":"10.1016/j.molliq.2026.129293","url":null,"abstract":"<div><div>Deep eutectic solvent (DES)-based nanofluids have emerged as a promising class of versatile, sustainable, and highly functional materials that synergistically combine the unique physicochemical and environmentally benign properties of DESs with the enhanced thermal, electrical, and functional characteristics of nanoparticles. Furthermore, the three-dimensional network architecture formed by DES increases the stability of the homogeneous dispersion of nanoparticles and prevents their aggregation. This review provides a comprehensive overview of the current progress in the types, synthesis strategies, stability, thermophysical properties, and theoretical investigations of DES-based nanofluids. A complete database of different types of nanomaterials and DESs used to prepare DES-based nanofluids will be presented along with the characteristics of the resulting nanofluids in terms of preparation method, stability, and thermophysical properties. Various approaches for the preparation, stabilization, and homogeneous particle dispersion have been discussed, along with various factors affecting the stability of these types of nanofluids. The thermophysical properties of the nanofluids—such as thermal conductivity, heat capacity, viscosity, density, photothermal conversion—are examined, highlighting the influence of the type and concentration of nanoparticle, type and composition of DES and temperature. A variety of theoretical studies including theoretical and semi-empirical equations, molecular dynamics simulations, aspen plus simulations, and machine learning that have been conducted to study the properties, stability, structure, interactions, and thermophysical properties of the nanofluids will also be discussed. This review will critically examine all the various studies and works carried out so far, and while pointing out the existing weaknesses and challenges, it will also present future research directions needed to address the shortcomings. Finally, this review concludes with an analysis of the strengths, weaknesses, opportunities and threats in this area.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129293"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074569","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}
Pub Date : 2026-03-15Epub Date: 2026-01-29DOI: 10.1016/j.molliq.2026.129245
Francisco J. Arias
In the referenced article the authors employ a coarse-grained molecular dynamics approach to explore the influence of nanobubbles on the viscosity and surface tension of water. Surface tension is computed via the pressure-tensor method, and the simulations indicate that nanobubbles systematically reduce the surface-tension coefficient. A linear empirical correlation is proposed for the ratio , where is the surface tension of nanobubble water and is that of pure water under identical conditions. However, this linear relation is calibrated only within K, despite the pressure coefficients spanning up to bar, where liquid water remains stable at temperatures significantly above K. A direct extension of the linear form leads to unphysical predictions outside the calibration interval. In this Comment, by linking the molecular-dynamics results of Du et al. with classical interfacial thermodynamics—originating in Gibbs’ adsorption theory and later strengthened by Frenkel’s molecular-kinetic framework—it is demonstrated that the temperature dependence of should follow an exponential attenuation law. This form naturally reduces to the authors’ linear correlation via a first-order expansion, while remaining physically consistent at higher temperatures. Moreover, the resulting model predicts a molecular Gibbs free energy in excellent agreement with independent values reported in the literature, thus lending further confidence to the MD simulations of Du et al.
{"title":"Comment on “Effects of nanobubble on physical properties of water: A coarse-grained molecular dynamics analysis” by Yuhang Du, Fanqi Pei, Zhi Wen, and Guofeng Lou [J. Mol. Liq. 437 (2025) 128445]","authors":"Francisco J. Arias","doi":"10.1016/j.molliq.2026.129245","DOIUrl":"10.1016/j.molliq.2026.129245","url":null,"abstract":"<div><div>In the referenced article the authors employ a coarse-grained molecular dynamics approach to explore the influence of nanobubbles on the viscosity and surface tension of water. Surface tension is computed via the pressure-tensor method, and the simulations indicate that nanobubbles systematically reduce the surface-tension coefficient. A linear empirical correlation is proposed for the ratio <span><math><mi>γ</mi><mrow><mo>/</mo></mrow><msub><mi>γ</mi><mi>f</mi></msub></math></span>, where <span><math><mi>γ</mi></math></span> is the surface tension of nanobubble water and <span><math><msub><mi>γ</mi><mi>f</mi></msub></math></span> is that of pure water under identical conditions. However, this linear relation is calibrated only within <span><math><mi>T</mi><mo>∈</mo><mo>[</mo><mn>300</mn><mo>,</mo><mn>350</mn><mo>]</mo></math></span> K, despite the pressure coefficients spanning up to <span><math><mn>100</mn></math></span> bar, where liquid water remains stable at temperatures significantly above <span><math><mn>350</mn></math></span> K. A direct extension of the linear form leads to unphysical predictions outside the calibration interval. In this Comment, by linking the molecular-dynamics results of Du et al. with classical interfacial thermodynamics—originating in Gibbs’ adsorption theory and later strengthened by Frenkel’s molecular-kinetic framework—it is demonstrated that the temperature dependence of <span><math><mi>γ</mi><mrow><mo>/</mo></mrow><msub><mi>γ</mi><mi>f</mi></msub></math></span> should follow an exponential attenuation law. This form naturally reduces to the authors’ linear correlation via a first-order expansion, while remaining physically consistent at higher temperatures. Moreover, the resulting model predicts a molecular Gibbs free energy in excellent agreement with independent values reported in the literature, thus lending further confidence to the MD simulations of Du et al.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129245"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074572","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}
Encapsulation of methyl salicylate (MS) within analogous cationic surfactant micelles provides a versatile platform for tuning soft matter assemblies with enhanced performance. The central objective of the current study is to elucidate the impact of MS on the aggregation behavior of cetyltrimethylammonium-based cationic surfactants having tosylate, chloride, and bromide counterions by an integrated suite of physicochemical methods. A combination of viscosity, small-angle neutron scattering (SANS), and cryogenic transmission electron microscopy (cryo-TEM) was employed to unveil the MS-driven morphological transitions of cationic micelles. The depth of partitioning of MS within cationic micelles, driven by concentration- and temperature-induced hydrophobicity, can be effectively explicated by pyrene steady-state fluorescence, through I1/I3 analysis. Complementary Density functional theory (DFT) calculations were also employed to gain a deeper understanding of the molecular-level interactions between MS and host micelles, thereby substantiating the experimental findings. It also assesses the bioactive properties of MS-loaded in cationic micelles. The outcomes of this study underscore the MS-surfactant interaction in the formulation of soft materials for possible applications in pharmaceuticals and nanostructured formulations.
{"title":"Structural remodeling of cationic micelles through methyl salicylate encapsulation: insights from SANS and cryo-TEM","authors":"Nikunj Patel , Kinal Patel , Sugam Kumar , Sharmistha Dutta Choudhury , Unnati Dani , Mayursing Girase , Ketan Kuperkar , Jagruti Barot , Mehul Khimani , Paresh Parekh , Jigisha K. Parikh , Vinod K. Aswal , Vijay I. Patel","doi":"10.1016/j.molliq.2026.129316","DOIUrl":"10.1016/j.molliq.2026.129316","url":null,"abstract":"<div><div>Encapsulation of methyl salicylate (MS) within analogous cationic surfactant micelles provides a versatile platform for tuning soft matter assemblies with enhanced performance. The central objective of the current study is to elucidate the impact of MS on the aggregation behavior of cetyltrimethylammonium-based cationic surfactants having tosylate, chloride, and bromide counterions by an integrated suite of physicochemical methods. A combination of viscosity, small-angle neutron scattering (SANS), and cryogenic transmission electron microscopy (cryo-TEM) was employed to unveil the MS-driven morphological transitions of cationic micelles. The depth of partitioning of MS within cationic micelles, driven by concentration- and temperature-induced hydrophobicity, can be effectively explicated by pyrene steady-state fluorescence, through <em>I</em><sub>1</sub>/<em>I</em><sub>3</sub> analysis. Complementary Density functional theory (DFT) calculations were also employed to gain a deeper understanding of the molecular-level interactions between MS and host micelles, thereby substantiating the experimental findings. It also assesses the bioactive properties of MS-loaded in cationic micelles. The outcomes of this study underscore the MS-surfactant interaction in the formulation of soft materials for possible applications in pharmaceuticals and nanostructured formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129316"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074575","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}
Pub Date : 2026-03-01Epub Date: 2025-12-31DOI: 10.1016/j.molliq.2025.129193
Vladimir Burmistrov, Igor Novikov, Viktor Aleksandriiskii, Alina Budanova, Alexandr Semeikin
In this study, the ability of the chiral tetracamphor derivative of tetrapyrazinoporphyrazine (Ni(−)TСPyzPz) to induce a helical liquid crystalline phase in a nematic mixture of alkoxycyanobiphenyls is investigated. Based on quantum chemistry and UV/Vis CD spectroscopy, it was shown that the chirality of (Ni(−)TCPyzPz) in chloroform solutions depends significantly on its association, leading to the appearance of a noticeable dipole moment. The H-dimer («face-to-face») is the most stable. Using polarisation microscopy, the formation of the fingerprint texture and Newton interference rings was recorded after the introduction of (Ni(−)TСPyzPz) into the nematic mixture of alkoxycyanobiphenyls CB-2. Clearing temperatures, helical pitch, and helical twisting power (HTP) were measured. The high efficiency of helix induction under the action of (Ni(−)TСPyzPz) (maximum HTP value 87.7 μm−1) was found, decreasing with increasing dopant concentration due to its association. The dichroic ratio of Q-band absorption and the order parameter of (Ni(−)TСPyzPz) were measured by polarisation spectroscopy. The CD spectra of the dopant in the CB-2 mixture were obtained, the values of the molar circular dichroism coefficient and the g-factor of the Q-band dissymmetry were calculated. The g value in LC was shown to be 147 times greater than in the chloroform solution as a result of the amplification of chirality in the anisotropic medium. An increase in circular dichroism with a rise in the number of nematic LC molecules in the solvation shell was shown by the quantum chemistry method.
{"title":"Nickel complex of camphor-substituted tetrapyrazinoporphyrazine as an inducer of helical liquid crystalline phase","authors":"Vladimir Burmistrov, Igor Novikov, Viktor Aleksandriiskii, Alina Budanova, Alexandr Semeikin","doi":"10.1016/j.molliq.2025.129193","DOIUrl":"10.1016/j.molliq.2025.129193","url":null,"abstract":"<div><div>In this study, the ability of the chiral tetracamphor derivative of tetrapyrazinoporphyrazine (Ni(−)TСPyzPz) to induce a helical liquid crystalline phase in a nematic mixture of alkoxycyanobiphenyls is investigated. Based on quantum chemistry and UV/Vis CD spectroscopy, it was shown that the chirality of (Ni(−)TCPyzPz) in chloroform solutions depends significantly on its association, leading to the appearance of a noticeable dipole moment. The H-dimer («face-to-face») is the most stable. Using polarisation microscopy, the formation of the fingerprint texture and Newton interference rings was recorded after the introduction of (Ni(−)TСPyzPz) into the nematic mixture of alkoxycyanobiphenyls CB-2. Clearing temperatures, helical pitch, and helical twisting power (HTP) were measured. The high efficiency of helix induction under the action of (Ni(−)TСPyzPz) (maximum HTP value 87.7 μm<sup>−1</sup>) was found, decreasing with increasing dopant concentration due to its association. The dichroic ratio of Q-band absorption and the order parameter of (Ni(−)TСPyzPz) were measured by polarisation spectroscopy. The CD spectra of the dopant in the CB-2 mixture were obtained, the values of the molar circular dichroism coefficient and the g-factor of the Q-band dissymmetry were calculated. The g value in LC was shown to be 147 times greater than in the chloroform solution as a result of the amplification of chirality in the anisotropic medium. An increase in circular dichroism with a rise in the number of nematic LC molecules in the solvation shell was shown by the quantum chemistry method.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129193"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923511","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}
Pub Date : 2026-03-01Epub Date: 2026-01-07DOI: 10.1016/j.molliq.2026.129246
Sajda. S. Affat , Denys Snigur
A novel, eco-friendly approach for the preconcentration and quantification of trace thallium(III) ions in environmental samples was developed using micelle-mediated ionic liquid-based vortex-assisted dispersive liquid–liquid microextraction (MM-IL-VA-DLLME) coupled with flame atomic absorption spectroscopy (FAAS). The method introduces C-Phycocyanin as a green complexing reagent for Tl(III). The method demonstrated linearity up to 400 μg L−1 under the optimized conditions. The LOD and LOQ were 0.02 μg L−1 and 0.05 μg L−1, respectively. The proposed MM-IL-VA-DLLME method was successfully applied to the determination of thallium(III) in water, soil, and industrial dust samples. The Analytical Greenness Metric Approach (AGREE) was applied to assess the environmental impact of the proposed method.
{"title":"A novel micelle-mediated ionic liquid-based vortex-assisted dispersive liquid-liquid microextraction for preconcentration and FAAS determination of thallium (III)","authors":"Sajda. S. Affat , Denys Snigur","doi":"10.1016/j.molliq.2026.129246","DOIUrl":"10.1016/j.molliq.2026.129246","url":null,"abstract":"<div><div>A novel, eco-friendly approach for the preconcentration and quantification of trace thallium(III) ions in environmental samples was developed using micelle-mediated ionic liquid-based vortex-assisted dispersive liquid–liquid microextraction (MM-IL-VA-DLLME) coupled with flame atomic absorption spectroscopy (FAAS). The method introduces C-Phycocyanin as a green complexing reagent for Tl(III). The method demonstrated linearity up to 400 μg L<sup>−1</sup> under the optimized conditions. The LOD and LOQ were 0.02 μg L<sup>−1</sup> and 0.05 μg L<sup>−1</sup>, respectively. The proposed MM-IL-VA-DLLME method was successfully applied to the determination of thallium(III) in water, soil, and industrial dust samples. The Analytical Greenness Metric Approach (AGREE) was applied to assess the environmental impact of the proposed method.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129246"},"PeriodicalIF":5.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923502","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}
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