Journal of Molecular Liquids最新文献

{"title":"Independent effects of microwave irradiation and acidic solutions on asphaltene content and upgrading of heavy crude oil","authors":"Hadi Tanhaei,&nbsp;Amir Hossein Saeedi Dehaghani","doi":"10.1016/j.molliq.2025.127743","DOIUrl":"10.1016/j.molliq.2025.127743","url":null,"abstract":"<div><div>This research explores the individual effects of microwave irradiation and acidic aqueous solutions on the key physicochemical properties of heavy crude oil, including asphaltene concentration, viscosity, density, and interfacial tension (IFT). Crude oil samples were treated using microwaves at 780 W (60 %) and 1300 W (100 %) for 1 to 3 min. At 1300 W, the oil temperature rose from 26 °C to 85 °C within 3 min, resulting in a 9 % reduction in asphaltene content after just 1 min of exposure. Viscosity initially increased from 377 cP to 410 cP due to light hydrocarbon evaporation but later decreased to 295 cP as heavier components such as asphaltenes and resins fragmented under microwave influence. Acidic solutions (15 % HCl) prepared with distilled water (ADW), seawater (ASW), and formation water (AFW) displayed different behaviors. ADW led to the most effective sludge reduction, while AFW, with a TDS of 215,502 ppm, exhibited the highest sludge resistance due to its ionic content (e.g., Ca²⁺ = 28,036 ppm, Mg²⁺ = 6,561 ppm). FTIR analysis revealed significant increases in S=O and C=O functional group indices, and NMR confirmed increased aromaticity and polarity after microwave and acid treatments. In terms of interfacial tension, initial IFT values dropped from 24.5 mN/m to 15.2 mN/m under acidic conditions and further to 12.1 mN/m after microwave exposure at 100 % power. However, IFT began increasing again after 3 min due to surfactant evaporation and structural reorganization. Density first increased from 0.928 g/cm³ to 0.946 g/cm³ due to light component loss, then decreased to 0.917 g/cm³ after continued breakdown of heavier molecules. Overall, microwave treatment at 1300 W for 2–3 min proved most effective for reducing viscosity and asphaltene concentration, while acidic solutions especially ADW, were more impactful in modifying IFT and reducing sludge stability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127743"},"PeriodicalIF":5.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced charge injection in quantum dot light-emitting diodes enabled by discotic liquid crystals","authors":"Zebing Liao ,&nbsp;Xinyi Yu ,&nbsp;Mallem Kumar ,&nbsp;Chengbin Kang ,&nbsp;Jianxin Song ,&nbsp;Yiyang Gao ,&nbsp;Debjyoti Bhadra ,&nbsp;Maksym F. Prodanov ,&nbsp;Asmita Shah ,&nbsp;Dharmenda Pratap Singh ,&nbsp;Sandeep Kumar ,&nbsp;Abhishek Kumar Srivastava","doi":"10.1016/j.molliq.2025.127810","DOIUrl":"10.1016/j.molliq.2025.127810","url":null,"abstract":"<div><div>Recent progress in quantum dot light-emitting diodes (QLEDs) has substantially improved their external quantum efficiency (EQE), nearing the theoretical limit of 25–30% for primary-color devices. Nevertheless, this peak performance is confined to low current densities and luminance levels, with a significant efficiency roll-off observed at elevated currents. This phenomenon has been primarily attributed to imbalanced charge carrier injection under high-current operation. While charge imbalance mitigation strategies hold critical importance, research on novel hole transport layer (HTL) materials addressing this issue remains relatively underexplored. Herein, we propose a discotic liquid crystals (DLCs) material, 2,3,6,7,10,11-hexabutoxytriphenylene (HAT-4), as an innovative HTL candidate for QLEDs. The HAT-4 system demonstrates enhanced hole mobility coupled with favorable energy level alignment for efficient hole injection into QD layers. However, its implementation is hindered by suboptimal film morphology characterized by excessive crystallinity. To address this limitation, we strategically introduced poly[(9,9-dioctylfluorenyl-2,7-diyl)-alt-(4,4′-(N-(4-butylphenyl))] (TFB) as a morphology-regulating agent. Notably, the optimized HAT-4/TFB (80:20 wt%) hybrid HTL enables remarkable device performance at 5 V, achieving 953 mA·cm⁻² (2.2× enhancement vs. TFB control) and 380,000cd·m² (2.1× improvement vs. TFB control), respectively. These breakthroughs substantiate the effectiveness of DLC-based hybrid HTLs in suppressing efficiency roll-off while achieving high brightness, thus providing a viable pathway toward high-performance QLED commercialization.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"430 ","pages":"Article 127810"},"PeriodicalIF":5.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced nickel (II) removal from aqueous media using magnesium-Punica granatum linn based adsorbent: Mechanism and performance","authors":"Muhammad Akram ,&nbsp;Zahira Bano ,&nbsp;Seerat Ul Ain Bhutto ,&nbsp;Muhammad K. Majeed ,&nbsp;Jingwen Pan ,&nbsp;Linrui Li ,&nbsp;Mingzhu Xia ,&nbsp;Fengyun Wang","doi":"10.1016/j.molliq.2025.127808","DOIUrl":"10.1016/j.molliq.2025.127808","url":null,"abstract":"<div><div>The rapid expansion of urbanization and industrial activities has led to a substantial increase in the discharge of heavy metals into aquatic environments. This study employs the distinctive properties of MgO-BC_K to synthesize magnesium oxide embedded in biochar (<em>Punica granatum</em> linn)-modified KOH through a one-step precipitation method. The results offer significant insights into optimizing adsorbent design and operational conditions for efficient Ni(II) removal at low concentrations via batch adsorption from aqueous solutions. The biochar surface became rough and uniformly layered with MgO, increasing the specific surface area to 46.448 m²/g. Before modification, the specific surface area of the biochar was 30.685 m²/g, providing numerous adsorption sites for Ni(II) removal. The removal efficiency greater than 97.67 % was achieved for nickel ions from an aqueous solution with an initial concentration of 20 mg/L, using 22 mg of the adsorbent at 318 K under neutral pH conditions. The adsorption data fitted well to the pseudo-second-order kinetic and Langmuir isotherm models, indicating that the process involves homogeneous chemisorption. Co-existing anions (<span><math><mrow><msup><mrow><mi>C</mi><mi>l</mi></mrow><mo>-</mo></msup><mo>,</mo></mrow></math></span> <span><math><msubsup><mrow><mi>S</mi><mi>O</mi></mrow><mrow><mn>4</mn></mrow><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></math></span>) and cations (Cd (II) and Mn (II)) had minimal impact, but 100 mg/L of NO₃⁻, HCO₃⁻, PO₄³⁻, Fe (III), Cr(VI) mixed anions/cations reduced adsorption capacities. Additionally, the nickel removal efficiency of MgO-BC_K was maintained at 81.80 % (40.80 mg/g) even after seven regeneration cycles. Electrostatic interaction, ion exchange, and physical and chemical adsorption were suggested as potential adsorption processes based on the findings of Ni(II) uptake tests, EDS, FTIR, and XPS investigations. This study suggests that MgO-BC_K is a promising material for removing Ni (II) from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127808"},"PeriodicalIF":5.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115847","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 the thermodynamic phase during polymerization and embedded hexagonal boron nitride nanoflakes on a polymer network liquid crystal","authors":"Gayathri R Pisharody ,&nbsp;Priyabrata Sahoo ,&nbsp;D.S. Shankar Rao ,&nbsp;H.S.S. Ramakrishna Matte ,&nbsp;S. Krishna Prasad","doi":"10.1016/j.molliq.2025.127809","DOIUrl":"10.1016/j.molliq.2025.127809","url":null,"abstract":"<div><div>Devices that control the near-infrared light through basic architectural concepts as well as having external field tunability are much sought-after particularly for energy-saving applications. A judicious combination of the polymer content serving as a matrix and the liquid crystal as the active substance appears to be well-suited for the purpose. Recently, we demonstrated that with a proper choice of the architecture and spatial placement of 2D material nanostructures, it is possible to build such devices entirely from IR-transparent components. While we previously focussed on systems polymerized in the liquid crystalline nematic phase, the present article brings out the difference in the outcome when the polymerization is carried out in the liquid isotropic phase. Polarized optical and scanning electron microscopy studies show that addition of hexagonal boron nitride nanoflakes changes the morphology from a loose bead-like network to a distinct porous/droplet structure with interconnected beads. Haze measurements, which are of paramount importance for devices based on scattering of light, bring out quite well the influences of the phase in which polymerization was done and the inclusion of the nanoflakes. Dielectric, calorimetric are also reported to further delineate the distinction among differently polymerized systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127809"},"PeriodicalIF":5.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123488","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":"Quantum chemical studies of solvents for CO2 capture","authors":"Remya Geetha Sadasivan Nair ,&nbsp;Arun Kumar Narayanan Nair ,&nbsp;Rui Qiao ,&nbsp;Shuyu Sun ,&nbsp;Bicheng Yan","doi":"10.1016/j.molliq.2025.127795","DOIUrl":"10.1016/j.molliq.2025.127795","url":null,"abstract":"<div><div>The interactions of CO₂ with thirty-six solvent molecules (cyclohexane, carbon tetrachloride, pentane, thiophene, formic acid, vinyl acetate, 1,4-dioxane, water, methanol, imidazole, dimethyl sulfoxide, etc.) were probed at the MP2/6–311++G(d,p) level of theory. The solvent molecules were bound to either oxygen or carbon atom of CO₂. The investigated solvents exhibited a relatively weak interaction with CO₂. All the interaction energy (<em>E</em>_int) values for the interaction of CO₂ with the investigated solvents were negative and in the range of −3.36 (1,2,3-triazole/CO₂ complex) to −0.33 kcal/mol (carbon tetrachloride/CO₂ complex). A high negative value of <em>E</em>_int reflects the stronger interaction between the solvent molecule and CO₂. The molecular electrostatic potential (MESP) minimum (<em>V</em>_min-X) values of the investigated solvents were in the range of −81.51 (dimethyl sulfoxide) to −3.33 kcal/mol (cyclohexane). A high negative <em>V</em>_min-X value of the solvent molecule is ascribed to its more electron-rich character. <em>V</em>_min-X displayed a good correlation with <em>E</em>_int, indicating that <em>V</em>_min-X can be used as a measure of the interaction strength between CO₂ and the solvents. The MESP analyses also showed that the CO₂ usually becomes electron-rich as a result of the interaction with the solvent molecules. The QTAIM results imply a noncovalent character for the interaction of CO₂ with solvent molecules.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127795"},"PeriodicalIF":5.3,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123585","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 of bi-functional lignocellulosic adsorbent: Application for the simultaneous removal of cationic and anionic dyes","authors":"Lionel Magellan Sambang,&nbsp;Gustave Kenne Dedzo,&nbsp;Emmanuel Ngameni","doi":"10.1016/j.molliq.2025.127803","DOIUrl":"10.1016/j.molliq.2025.127803","url":null,"abstract":"<div><div>The treatment of water polluted by mixed harmful compounds through minimal steps for treatment costs and environmental footprint reduction purposes, is an actual concern. In the present work, a bifunctional adsorbent capable of removing both cationic and anionic pollutants in aqueous medium was prepared by controlled grafting of a quaternary ammonium functionalized compound (Glycidyltrimethylammonium chloride (GTAC)) on sawdust. In order to facilitate the controlled grafting, the functionalization was performed in the ionic liquid solvent named (1-butyl-3-methylimidazolium chloride). Adsorbent characterizations by ¹³C NMR, points of zero charge determination and adsorption of model ionic compounds, confirmed the effective grafting of GTAC. The adsorbent was successfully applied to the simultaneous adsorption of a cationic dye (methylene blue (MB)) and an anionic dye (Orange (II) (O (II))). A synergistic effect favors the adsorption of the anionic dye to the detriment of the cationic dye due to the decrease of the negative charge of the lignocellulosic backbone. This was confirmed by thermodynamic studies, indicating stronger adsorption of the cationic dye (ΔH = −13.71 kJ/mol versus −8.42 kJ/mol for O(II)). The maximum adsorption capacities were less significant in simultaneous mode (79.7 µmol g⁻¹ for O(II) and 37.7 µmol g⁻¹ for MB) compared to the single mode (86.4 µmol g⁻¹ for O(II) and 202.3 µmol g⁻¹ for MB). The bifunctional sawdust exhibits high efficiency in real water samples and maintains relatively good performances even after five adsorption/desorption cycles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127803"},"PeriodicalIF":5.3,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144105950","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":"Formaldehyde and water adsorption in MFI zeolite Channels: A molecular simulation study","authors":"Huimin Zheng ,&nbsp;Yiran Liu ,&nbsp;Yinan Liu ,&nbsp;Shenfei Bai ,&nbsp;Jing Ji ,&nbsp;Shilin Tian ,&nbsp;Zheyuan Tang","doi":"10.1016/j.molliq.2025.127804","DOIUrl":"10.1016/j.molliq.2025.127804","url":null,"abstract":"<div><div>Formaldehyde (HCHO), a hazardous indoor air pollutant, presents significant challenges for efficient removal under humid conditions. This study employs configurational bias Monte Carlo (CBMC) simulations to explore the co-adsorption behavior of HCHO and H₂O in all-silica ZSM-5 zeolites at ambient temperature and variable loadings. The results reveal a dual adsorption mechanism modulated by loading: At low loading, H₂O molecules preferentially occupy zigzag channels due to strong hydrogen bonding, indirectly enhancing HCHO ordering in straight channels; At high loading, directional hydrogen bonding leads to the formation of HCHO-H₂O chain-like molecular clusters that stabilize adsorption but hinder diffusion. A transition point, approximately 224 molecules per supercell, marks the shift in the adsorption mechanism. Radial distribution functions, isosteric heats, energy distribution curves, and isodensity maps collectively indicate that HCHO stacking follows a neighbor-crossing conformation, regardless of the presence of H₂O. These findings provide molecular-level insight into competitive and cooperative adsorption in zeolites, offering guidance for the design of humidity-tolerant adsorbent materials.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127804"},"PeriodicalIF":5.3,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115859","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":"Spectroscopic and structural studies of fukugiside and morelloflavone biflavonoids in different Media combined with DFT and molecular docking calculations","authors":"S.V. Aswathy ,&nbsp;I.Hubert Joe ,&nbsp;K.B. Rameshkumar","doi":"10.1016/j.molliq.2025.127807","DOIUrl":"10.1016/j.molliq.2025.127807","url":null,"abstract":"<div><div>The structural features and intramolecular interactions of morelloflavone (MFL) and its glycoside fukugiside (FKS) from <em>Garcinia</em> species were investigated using B3LYP/6–311++G(d,p) level of theory. ¹H NMR, ¹³C NMR, FT-IR, FT-Raman, and UV–Vis spectroscopic analyses were also performed. Electronic absorptions were explored with TD-DFT in the gas phase and solvents (chloroform, DMSO, acetone), revealing significant solvent effects on electronic transitions. UV–Vis spectra in chloroform corroborated theoretical predictions, with key transitions attributed to LP (2) O7 → π* (C27-C30) and LP (2) O9 → π* (C33-C35), stabilized at 30.89 kJ/mol and 29.44 kJ/mol, respectively, as identified through NBO analysis. Non-covalent interactions and electronic localization were characterized through topological tools such as ELF, LOL, and RDG, elucidating weak interaction regions and electron density distribution. The molecular electrostatic potential (MEP) map was used to identify the reactive sites of the molecules, while TDOS and transition density matrix (TDM) analyses confirmed efficient charge transfer within the molecules. Biological insights were obtained through in silico studies. MFL exhibited promising tuberculosis inhibition, while FKS showed potential antiviral activity against COVID-19. Molecular docking results were validated by 100 ns molecular dynamics simulations, confirming the stability of ligand-receptor complexes. Additionally, ADMET profiling affirmed the drug-likeness and pharmacokinetic viability of both molecules. This integrated study highlights the structural, electronic, and pharmacological attributes of MFL and FKS.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"433 ","pages":"Article 127807"},"PeriodicalIF":5.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090030","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":"Step-wise Hydration: Comparison of Debye-Hückel Long-Range interactions and ion pairing","authors":"Aaron D. Wilson ,&nbsp;Mouad Arrad ,&nbsp;Anthony S. Wexler","doi":"10.1016/j.molliq.2025.127805","DOIUrl":"10.1016/j.molliq.2025.127805","url":null,"abstract":"<div><div>The concentration-based solution activity of representative highly soluble 1–1 (NaCl and NaOH), 2–2 (MnSO₄ and UO₂SO₄), and 3–1 (AlCl₃) salts were modeled with a two-component model. A step-wise hydration component combined with either Debye-Hückel (DH) or ion pairing (IP) component. Step-wise hydration competent models positive deviation from ideality of electrolytes on solution activity (higher activity coefficients or greater effective concentration than the Raoult’s ideal). DH and IP components, both model negative deviations from ideality (lower activity coefficients or less effective concentration than the Raoult’s ideal). Step-wise hydration with either DH or IP can model both solution activity and molal osmotic coefficients, respectively emphasizing the fitting of higher concentration data or lower concentration data. Both the DH and IP based models performed similarly from dilute conditions to saturation. However, modeling the higher valence electrolytes required two modifications that have not been previously reported. First, modification was the development of an equilibrium cluster formation model that decouples the higher order dependance of solute concentration (and various intermediate cluster sizes) from an estimate of a final cluster size. This allowed the IP model to move beyond 1–1 salts and address solutes that are expected to cluster. The second modification was to the DH model so it could address 3–1 salts. The DH model could model 1–1 and 2–2 salts directly without IP, however, to model AlCl₃ with DH the conceptual assumption of irreversible formation of AlCl²⁺ ion was used which is an effective mixing of the DH and IP models.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127805"},"PeriodicalIF":5.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131175","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":"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}