Journal of Molecular Liquids最新文献

{"title":"Dielectric and refractive index analysis of ethylene glycol monomethyl ether-methanol mixtures: Molecular interactions and machine learning based predictions","authors":"K.C. Vaghela ,&nbsp;H.P. Vankar ,&nbsp;K.N. Shah ,&nbsp;V.A. Rana","doi":"10.1016/j.molliq.2025.127756","DOIUrl":"10.1016/j.molliq.2025.127756","url":null,"abstract":"<div><div>This study investigates the dielectric and optical properties of ethylene glycol monomethyl ether (EGMME), methanol (MeOH), and their binary mixtures at various concentrations and temperatures (293.15 K, 303.15 K, 313.15 K, and 323.15 K). The static permittivity (ε₀) and permittivity at optical frequency (ε_∞, equivalent to the square of the refractive index) were measured to analyze molecular interactions. Key dielectric parameters, such as excess static permittivity (ε₀^E), excess permittivity at optical frequency (ε_∞^E), effective Kirkwood correlation factor (g^eff), and Bruggeman factor (f_B) were evaluated. Negative ε₀^E values indicate reduced effective dipole moments, while positive ε_∞^E suggests enhanced electronic polarization, driven by interactions, particularly hydrogen bonding. Mixing rules were used to predict static permittivity and refractive index, with accuracy assessed via root mean square deviation (RMSD). Machine learning (ML) models: Random Forest, Gradient Boosting, and Extreme Gradient Boosting were trained on experimental data to predict the real (εʹ) and imaginary (ε”) part of the dielectric function across 20 Hz to 2 MHz. The models demonstrated high predictive accuracy, reducing experimental dependence and enabling efficient dielectric characterization. This study provides insights into EGMME-MeOH molecular interactions and presents a robust ML framework for predicting dielectric properties, with potential applications requiring controlled dielectric properties like coatings, pharmaceuticals, and material science.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127756"},"PeriodicalIF":5.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068002","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, characterization and evaluation of a novel thiazolidinone derivative as a corrosion inhibitor for C38 steel in 1 M HCl medium: experimental and DFT analysis","authors":"Mohammed T. Alotaibi","doi":"10.1016/j.molliq.2025.127757","DOIUrl":"10.1016/j.molliq.2025.127757","url":null,"abstract":"<div><div>To explore the corrosion behavior of carbon steel (C38) in acidic environments, both experimental and computational methods were employed to evaluate the newly synthesized thiazolidinone product, 2-((3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazono)thiazolidinone (<strong>I</strong>sophoron-<strong>T</strong>hiazolidinone <strong>IT)</strong>, as a corrosion inhibitor for C38 steel in 1 M HCl solution. Characterization techniques, including IR, NMR, spectroscopy, and MS, confirmed the successful synthesis of <strong>IT</strong> with a yield of 81 %. Experimental tests, including weight loss measurements (WL), EIS, and PDP, demonstrated that <strong>IT</strong> acts as a mixed-type inhibitor, achieving a peak inhibition efficiency of 96.56 % under optimal conditions (5 × 10⁻³ mol L⁻¹ at 298 K). These results were confirmed through surface analysis using Scanning Electron Microscopy (SEM), which showed that <strong>IT</strong> molecule adsorb onto the C38 surface, creating a protective layer that prevents corrosion and reduces oxidation. The adsorption of <strong>IT</strong> on the C38 surface followed the Langmuir adsorption isotherm, indicating a combination of physical and chemical adsorption processes, leading to the formation of a dense, uniform protective film. Computational studies using DFT supported these experimental observations, identifying reactive centers in <strong>IT</strong> and confirming its efficacy as a corrosion inhibitor.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127757"},"PeriodicalIF":5.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084138","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":"Cerium oxide luminescent sensors for hydrogen peroxide detection with fetal bovine serum – enhanced sensitivity and aggregation stability in biological environments","authors":"Yevhen Neuhodov ,&nbsp;Vladyslav Seminko ,&nbsp;Pavel Maksimchuk ,&nbsp;Ganna Grygorova ,&nbsp;Kateryna Hubenko ,&nbsp;Nataliya Kavok ,&nbsp;Galyna Dudetskaya ,&nbsp;Yurii Kot ,&nbsp;Svitlana Yefimova","doi":"10.1016/j.molliq.2025.127798","DOIUrl":"10.1016/j.molliq.2025.127798","url":null,"abstract":"<div><div>The effect of fetal bovine serum (FBS) on the aggregation stability and hydrogen peroxide (HP) – sensing properties of CeO_2-x NPs in water solutions and biological media (DMEM, Hanks, and C199) is reported. The presence of FBS both improves the stability of CeO_2-x NPs in highly ionic biological media, and increases the luminescence intensity of CeO_2-x NPs due to additional Ce⁴⁺→Ce³⁺ reduction. FBS-stabilized CeO_2-x luminescent sensors demonstrate improved HP sensitivity being able to determine HP concentrations in the micromolar range with linear HP concentration dependences from tens of μM to hundreds of mM. The luminescence sensors are reversible due to Ce³⁺ ↔ Ce⁴⁺ regeneration ability in nanoceria and able for multi-use in both water solutions and biological liquids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127798"},"PeriodicalIF":5.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070865","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":"Non-covalent interactions in binary mixtures of sulfamic acid and methylurea","authors":"Utkirjon Holikulov ,&nbsp;Aleksandr S. Kazachenko ,&nbsp;Noureddine ISSAOUI ,&nbsp;Omar M. Al-Dossary ,&nbsp;Xiang Zhouyang","doi":"10.1016/j.molliq.2025.127788","DOIUrl":"10.1016/j.molliq.2025.127788","url":null,"abstract":"<div><div>This study investigates the nature and strength of non-covalent interactions in binary mixtures of methylurea (MeU) and sulfamic acid (SA) using a combination of experimental and computational approaches. The electronic properties of methylurea (MeU) and its clusters with sulfamic acid molecules (MeU-n∙SA, n = 1–5), such as molecular electrostatic potential surface (MEPS) and frontier molecular orbitals (FMOs), were studied using density functional theory (DFT) at the B3LYP-D3/6–311++G(d,p) level. The topological parameters of the electron density at the critical points of hydrogen bonding in the MeU-n∙SA (n = 1–5) molecular clusters and the nature of the hydrogen bonding were evaluated using Atoms in Molecules (AIM), Reduced Density Gradient (RDG), and Electron Localized Functions (ELF) analyses. The results of topological analysis showed that the O–H…O and N–H…O hydrogen bonds are responsible for the stability of the geometry of the MeU-n∙SA (n = 1–5) molecular clusters. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) were used to study the influence of non-covalent interactions on the vibrational spectra and crystal structure of the binary mixture of MeU and SA.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127788"},"PeriodicalIF":5.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084061","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":"Analysis of microwave-assisted heating of deep eutectic solvent: Thermal and COSMO-RS study","authors":"René Cabezas ,&nbsp;Felipe Olea ,&nbsp;Elsie Zurob ,&nbsp;Karin Jaramillo ,&nbsp;Claudio Araya-Lopez ,&nbsp;Matías Ayala ,&nbsp;Esteban Quijada-Maldonado ,&nbsp;Carolina Parra ,&nbsp;Fabiola Valdebenito ,&nbsp;Laura Azocar","doi":"10.1016/j.molliq.2025.127775","DOIUrl":"10.1016/j.molliq.2025.127775","url":null,"abstract":"<div><div>This study examines the heating behavior, thermal stability, and energy conversion efficiency of hydrophilic and hydrophobic Deep Eutectic Solvents (DES) when exposed to 2.45 GHz microwave radiation at a constant power of 405 W in an industrial oven. All DES were synthesized under controlled vacuum conditions, and their thermal and physical properties were characterized experimentally. Theoretical predictions of dielectric constants and polarity were obtained using COSMO-RS simulations. The heating behavior of DES was evaluated by monitoring temperature rise as a function of irradiation time, while thermal stability was analyzed using thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and Fourier-transform infrared spectroscopy (FTIR). Results suggest that the viscosity of DES significantly influences heating rates, with low-viscosity DES showing a rapid and energy-efficient temperature rise. Dielectric constants and polarity predicted by COSMO-RS aligned with the observed trends in microwave absorption. Additionally, TGA analyses confirmed that DES maintained thermal stability when heated below their degradation temperatures, as evidenced by negligible chemical changes in FTIR spectra after repeated heating cycles. Furthermore, the conversion of electrical work into thermal energy was substantially more efficient under microwave heating compared to conventional conductive heating. This work demonstrates that viscosity and polarity critically impact microwave energy absorption, supporting the use of DES as an efficient and stable media for microwave-assisted applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127775"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072509","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":"Synergistic effects of activated Carbon-Supported TiO2/ZnO nanocomposites for photocatalytic dye degradation and antibacterial activity","authors":"Ranjith Rajendran ,&nbsp;Orawan Rojviroon ,&nbsp;Priyadharsan Arumugam ,&nbsp;Govarthini Ramasamy ,&nbsp;Shanmugam Paramasivam ,&nbsp;Thammasak Rojviroon","doi":"10.1016/j.molliq.2025.127792","DOIUrl":"10.1016/j.molliq.2025.127792","url":null,"abstract":"<div><div>This research investigates the fabrication of activated carbon (AC) enhanced TiO₂/ZnO nanocomposites using hydrothermal synthesis, focusing on their photocatalytic capabilities for degrading Indigo Carmine (IC) dye under visible light. Various characterization techniques, such as X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), High-Resolution Transmission Electron Microscopy (HR-TEM), and Ultraviolet Diffuse Reflectance Spectroscopy (UV–DRS) , were employed to analyze the structural, chemical, morphological, and optical features of the nanocomposites. XRD results confirmed the presence of distinct crystalline phases of TiO₂ and ZnO within the AC matrix, while SEM and TEM provided valuable information on surface morphology and particle size distribution, both are essential for understanding photocatalytic behaviour. The optical properties, including bandgap energy, were assessed, indicating that these nanocomposites are well-suited for visible-light-driven photocatalysis. The photocatalytic performance of the AC/TiO₂/ZnO nanocomposites was systematically evaluated through degradation tests of IC dye, revealing significant efficacy. To elucidate the roles of various reactive species in the photocatalytic mechanism, radical trapping experiments were performed, targeting superoxide anions (O₂^<img>−), hydroxyl radicals (^<img>OH), and photogenerated holes (h⁺). The findings suggested that superoxide radicals play a crucial role in the degradation process. Additionally, the reusability of the nanocomposites was investigated over five successive degradation cycles, demonstrating sustained photocatalytic performance and structural stability. This study also evaluated the antibacterial activity of synthesized AC/TiO₂/ZnO nanocomposites against <em>Escherichia coli (E. coli)</em> and <em>Staphylococus aureus</em> (<em>S. aureus</em>) using the well diffusion method. The results demonstrate dose-dependent inhibition, with <em>S. aureus</em> exhibiting greater susceptibility than <em>E. coli.</em></div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127792"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069045","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":"Excellent foaming properties of alcohol ether sulfate (AEnS) for gas well deliquification: Experimental and computational investigations","authors":"Haiyong Tang ,&nbsp;Yueqing Huo ,&nbsp;Shengti Cao ,&nbsp;Chunxin Gao ,&nbsp;Chuangxin Ji ,&nbsp;Xiaochen Liu ,&nbsp;Enze Li","doi":"10.1016/j.molliq.2025.127794","DOIUrl":"10.1016/j.molliq.2025.127794","url":null,"abstract":"<div><div>In the later stages of natural gas extraction, fluid buildup often leads to clogging of gas well passages, which can severely impact the extraction efficiency. Current technologies to solve this problem still face multiple challenges due to the harsh operation conditions, such as high condensate content, high temperatures, and high salinity, which often significantly influence the performance of the blowing agent. Alcohol ether sulfates (AE_nS) with varying numbers of ethylene oxide (EO) units demonstrated excellent liquid unloading efficiency and foam stability during the screening process of blowing agents. In particular, at 353.15 K, high NaCl concentrations (100‑200 g/L), and high condensate content (up to 20 %), AE_nS with three EO units (AE₃S) demonstrated excellent performance, with unloading efficiencies consistently not less than 85 %. Dynamic surface tension showed that AE₃S could achieve lower surface tension in the equilibrium region, and the increased liquid film thickness (62.19 μm) was beneficial in enhancing the mechanical strength and liquid-carrying capacity of the foam. In addition, viscosity tests and transmission electron microscopy (TEM) showed that increasing the NaCl concentration led to diversification of the aggregation morphology in the AE_nS solution, which significantly improved the viscosity and stability of the foam. Molecular dynamics simulations further confirmed that a stable composite structure could be formed between the hydrophilic chains of AE_nS, NaCl, and H₂O, which is beneficial for foam stabilization. These findings reveal the reasons for the excellent liquid-carrying performance of AE₃S on both the macro- and micro-scales and demonstrate the great potential of AE₃S foams for gas well deliquefaction.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127794"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072511","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":"Innovative chitosan based membrane for sustainable Cr(VI) adsorption and CO2 Sequestration: RSM optimization","authors":"Tejaswini A. Rathi ,&nbsp;Vaishnavi Gomase ,&nbsp;D. Saravanan ,&nbsp;Ravin Jugade","doi":"10.1016/j.molliq.2025.127791","DOIUrl":"10.1016/j.molliq.2025.127791","url":null,"abstract":"<div><div>This research presents the development and application of a novel ACACs membrane for the efficient removal of Cr(VI) and CO₂ capture. The membrane was synthesized through a green, sustainable method, ensuring its environmental compatibility. A series of characterization techniques, including FTIR, SEM, BET surface area analysis, XRD, and thermal analysis, confirmed the membrane’s structural stability, functional group modifications, and high surface area (66.98 m² g⁻¹), which are key to its outstanding adsorption performance. Optimization of various factors was performed to enhance adsorption efficiency. The adsorption kinetics conformed to the pseudo-second-order model (R² = 0.978), while the isotherm data fit well with the Langmuir model (R² = 0.985), with a maximum capacity of 271.44 mg g⁻¹. Thermodynamic analysis suggested that the adsorption process is spontaneous, exothermic, and driven by enthalpy, further emphasizing the membrane’s strong performance across different conditions. Response Surface Methodology helps the systematic optimization of experimental parameters, leading to valid adsorption outcomes. Regeneration studies emphasized the membrane’s excellent reusability, with minimal loss in performance over five cycles, proving its cost-effectiveness and sustainability. Real water samples were also studied, demonstrating the real effectiveness of the membrane in complex environmental matrices. It was tested for real water from Siyaram Textile Industries, the membrane achieved a removal efficiency of 58.18 %. Meanwhile, for the Raymond MIDC water sample, the removal efficiency reached 60.41 %. Beyond Cr(VI) removal, the ACACs membrane also exhibited significant potential for CO₂ adsorption, with a maximum capacity of 28.95 cc g⁻¹ at 273 K, showcasing its dual-functionality for environmental remediation and carbon capture. The dual application of Cr(VI) and CO₂ exclusion within a single membrane underscores its adaptability and aligns with sustainable progress goals. Overall, the ACACs membrane proves an efficient, durable, and eco-friendly solution to pressing environmental issues, with the potential for scalable, real-world applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127791"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070863","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":"Synergistic adsorption and corrosion inhibition of nano carbon dots and random chitosan chains in 15 % HCl","authors":"Zhikun Wang ,&nbsp;Wentao Qu ,&nbsp;Yunchao Peng ,&nbsp;Jianqiang Zhang ,&nbsp;Songqing Hu","doi":"10.1016/j.molliq.2025.127755","DOIUrl":"10.1016/j.molliq.2025.127755","url":null,"abstract":"<div><div>The synergistic adsorption of carbon dot and chitosan on metal-corrosive solution interface remains complex and elusive due to their distinct architecture and chemistry. Here, copper-doped carbon dot (CuCD) and pyridine-grafted chitosan (CS-4PCA) are designed as a synergistic corrosion inhibition duo in 15 % HCl. Weight loss tests showed that the optimal CuCD (200 mg/L) and CS-4PCA (200 mg/L) individually achieved inhibition efficiencies of 67.66 % and 73.27 %, respectively. Remarkably, their binary mixture (150 mg/L CuCD + 50 mg/L CS-4PCA) exhibited a synergistic efficiency of 83.27 %, surpassing the performance of either component at the same total concentration. The addition of benzotriazole (200 mg/L) further enhanced the efficiency to 92 %. Surface characterization revealed that the CuCD/CS-4PCA composite film reduced the surface roughness of N80 steel from 32.27 μm (blank) to 8.01 μm, forming a compact protective layer. Molecular dynamics simulations demonstrated that CuCD adsorbed parallel to the Fe surface, while CS-4PCA chains filled the gaps, synergistically inhibiting corrosive particle penetration. This work provides insights into the design of high-performance compound inhibitors for harsh acidic environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127755"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942154","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":"Influence of molecular structure and thermodynamic conditions on the dynamics, halogen bonding, and self-assembly of halogenated monoalcohols","authors":"Kinga Łucak,&nbsp;Anna Z. Szeremeta,&nbsp;Anna Janowska,&nbsp;Karolina Jurkiewicz,&nbsp;Katarzyna Grzybowska,&nbsp;Kamil Kamiński,&nbsp;Sebastian Pawlus","doi":"10.1016/j.molliq.2025.127787","DOIUrl":"10.1016/j.molliq.2025.127787","url":null,"abstract":"<div><div>The research focuses on the effects of carbon chain length, halogen atom type (Cl, Br, I), and thermodynamic conditions on the molecular dynamics and formation of supramolecular structures in halogenated monoalcohols such as 2-chloro-1-ethanol, 3-chloro-1-propanol, 2-bromo-1-ethanol, 3-bromo-1-propanol, 2-iodo-1-ethanol, and 3-iodo-1-propanol. The results showed that the carbon chain length and the type of halogen atom significantly affect the relaxation processes and the ability to organize into supramolecular aggregates. Alcohols with shorter carbon chains, such as 2-chloro-1-ethanol, 2-bromo-1-ethanol, and 2-iodo-1-ethanol, showed higher Kirkwood factor values than their longer alkyl chain counterparts, suggesting a greater abundance of H-bonded clusters and/or a greater aggregation of molecules in these structures. High-pressure dielectric data combined with molecular dynamics simulations revealed that halogen-halogen interactions contribute to enhanced local structural heterogeneity, especially in brominated systems. The results indicate a greater tendency for Br atoms to form local clusters, which promotes the formation of larger and more branched O-H···O hydrogen-bonded networks. These observations highlight the critical role of halogen type and carbon chain length in shaping molecular dynamics and driving the formation of diverse supramolecular structures.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127787"},"PeriodicalIF":5.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072510","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}