Journal of Molecular Liquids最新文献

{"title":"Dielectric properties of water inside charged nanoslits: A comparison of rigid and flexible three site models","authors":"Raúl Fuentes-Azcatl ,&nbsp;José Rafael Bordin ,&nbsp;Marcia C. Barbosa","doi":"10.1016/j.molliq.2025.127385","DOIUrl":"10.1016/j.molliq.2025.127385","url":null,"abstract":"<div><div>Water confined inside charged nanoslits serves as a minimal model for a nanocapacitor. This charged system is not only interesting for practical applications of nanocapacitors but also for understanding how the charged wall and electric field modify the structure of water and how these modifications reflect in the fluid behavior. Specially, water behavior under nanoconfinement differs drastically from that observed in bulk, with distinct structural, dynamic, and dielectric properties. In recent years, classical atomistic models have been extensively employed to understand this behavior. Among them, three-site models are an attractive class due to their simplicity, allowing large-scale and long-time simulations. In this work, the behavior of water inside a charged nanoslit of graphene is analyzed to study the water molecules under electrical confinement, polarizing the nanoslit of graphene and creating an electric field inside the nanopore. The dipole moment, static dielectric constant, infrared spectrum, and diffusion of water are analyzed through molecular structure under this type of electrical confinement with two force fields of water. The three-site water models used here are the SPC/<em>ϵ</em> and the FAB/<em>ϵ</em>, with the former being a rigid model that improves upon the SPC model, and the latter being a flexible model that improves all the force fields of three-site non-polarizable and flexible models. Our findings show that, although both models can reproduce the low dielectric constant of water near interfaces, the total dipole moment and polarization factor are affected by the model's flexibility.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127385"},"PeriodicalIF":5.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685144","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":"Tuning foam stability under flammable liquid fuel by inorganic nanoparticles","authors":"Youjie Sheng ,&nbsp;Yang Li ,&nbsp;Wenzhi Ma ,&nbsp;Siling Fan ,&nbsp;Li Ma ,&nbsp;Tiantian Wang ,&nbsp;Qian Zhao ,&nbsp;Yutong He","doi":"10.1016/j.molliq.2025.127429","DOIUrl":"10.1016/j.molliq.2025.127429","url":null,"abstract":"<div><div>Foam stability under fuel action is one of the key parameters for firefighting foams to fight flammable liquid fuel fires with high efficiency. Foams stabilized by inorganic nanoparticles have promising applications in the development of environmentally friendly firefighting foams. This paper focuses on tuning foam stability under fuel action of environmentally friendly firefighting foams by inorganic nanoparticles. The foam dispersions were prepared with silica nanoparticles (nano-silica), short-chain fluorocarbon surfactants (FS-50), and nonionic hydrocarbon surfactants (APG-0810). Under fuel (n-heptane) action, the interaction of surfactants, nano-silica, and n-heptane, and the foam decay, foam drainage, and foam film stability of foam dispersions were investigated. Results indicated that nano-silica, surfactants, and n-heptane have strong interactions. With the increasing nano-silica concentration, the surface tension and viscosity of foam dispersions increased, and the conductivity and foaming ability decreased. Nano-silica can effectively delay drainage and volume decay of APG-0810/FS-50 foam under liquid fuel, and the effect is more obvious with the increase of nano-silica concentration. Furthermore, the single vertical film thinning dynamic is accelerated as fuel is added but decelerated as nano-silica concentration increases. Under n-heptane action, the optimum nano-silica concentration for improving foam stability is 5 %. The results of this paper can further enrich the studies of environmentally friendly firefighting foam stabilized by nanoparticles under fuel action.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127429"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular-level elucidation of residual hydrocarbon effects on hydrogen adsorption and distribution in geological minerals","authors":"Temoor Muther,&nbsp;Amirmasoud Kalantari Dahaghi","doi":"10.1016/j.molliq.2025.127422","DOIUrl":"10.1016/j.molliq.2025.127422","url":null,"abstract":"<div><div>The presence of hydrogen within depleted geological formations is gaining significant interest due to its enormous capacity to hold hydrogen underground for storage and withdrawal. However, the adsorption and distribution of hydrogen in depleted geological pores concentrated with residual hydrocarbons remain unclear. To evaluate these physical characteristics under different geological minerals and varying thermodynamic conditions, we conducted a series of Grand Canonical Monte Carlo (GCMC) simulations. In this study, decane was introduced as a residual hydrocarbon component to represent long-chain heavy alkanes commonly found in depleted hydrocarbon formations. Furthermore, in our analysis, we considered minerals, including hydroxylated quartz, calcite, kaolinite, K-illite, and Na-montmorillonite, representative of common rock types found in geological formations, such as sandstones, shales, and carbonates, relevant to hydrogen geo-storage and production. Initially, we examined pure hydrogen adsorption on these minerals to understand the fundamental interactions. Decane was then incrementally introduced to the system, enabling a study of hydrogen interactions in the presence of residual hydrocarbons. To increase the system’s complexity, CO₂ was introduced, allowing a detailed analysis of hydrogen distribution and interaction potentials within this multi-component environment. The findings revealed that hydrogen uptake showed negligible variation among the selected minerals in the absence of decane and CO₂. However, incrementally introducing decane led to a linear reduction in hydrogen uptakes, ranging from 3% to 51%, depending on the mineral type. Additionally, the presence of ions caused significant shifts in the hydrogen surface adsorption peaks. The introduction of CO₂ further decreased hydrogen uptake by 56 to 92% compared to the pure hydrogen uptakes by occupying the mineral surfaces, thereby reducing the availability of hydrogen near the surface. These results contribute to our understanding of hydrogen distribution in multi-component systems within depleted geological formations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127422"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamics, reaction Dynamics, and Temperature-Dependent Mechanistic insights into Surfactant-Free and Surfactant-Mediated formation of selenium nanoparticles in aqueous media","authors":"Yathreb Ahmed Khalifa,&nbsp;Lobna Abdel-Mohsen E. Nassr,&nbsp;Ali M. Shaker,&nbsp;Ibrahim M. Abdelhalim Mohamed","doi":"10.1016/j.molliq.2025.127428","DOIUrl":"10.1016/j.molliq.2025.127428","url":null,"abstract":"<div><div>This study investigates the thermodynamics of selenium nanoparticles (Se NPs) formation through the reduction of Se(IV) using natural lemon juice as a reducing and stabilizing agent, within the temperature range of 283 – 333 K, both in the absence and presence of cationic and anionic surfactants. Spectroscopic monitoring of the reaction revealed an optimal temperature of 323 K, as indicated by maximum surface plasmon resonance (SPR) intensity. The formed Se NPs were characterized by Transmission electron microscopy and UV–visible spectroscopy. Thermodynamic and kinetic parameters, including activation energy, enthalpy (ΔH^≠), entropy (ΔS^≠), and Gibbs free energy (ΔG^≠), were determined using Arrhenius and Eyring equations. The positive ΔH^≠ and ΔG^≠ values, coupled with a negative ΔS^≠, suggest an endothermic, non-spontaneous, and multi-step reduction process primarily driven by ascorbic acid present in lemon juice. The study highlights the degradation of citric acid at higher temperatures, resulting in reduced stabilization efficiency, which is effectively mitigated by the introduction of surfactants. These surfactants, including sodium dodecyl sulfate (SDS) and cetyltrimethylammonium bromide (CTAB), enhance nanoparticle stability by acting as additional capping agents without participating in the rate-determining step. The findings provide molecular-level insights into the thermodynamics of nano selenium formation, emphasizing the role of temperature and surfactant interactions in optimizing green synthesis pathways for applications in diverse temperature environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127428"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Removal of antibiotics from aqueous solution by chitosan grafted banana peel activated carbon","authors":"Hawbir Muhammed Khdir,&nbsp;Bnar Mahmoud Ibrahim","doi":"10.1016/j.molliq.2025.127431","DOIUrl":"10.1016/j.molliq.2025.127431","url":null,"abstract":"<div><div>Doxycycline hyclate (DOXH) and florfenicol (FF), widely used antibiotics in human and veterinary medicine, raise environmental concerns due to their presence in water sources. In this study, activated carbon (AC) synthesized from banana peel (BP) and chitosan-grafted activated carbon (AC/Cs) were successfully prepared and characterized using FTIR, BET, TGA, SEM, XRD, and DLS. AC/Cs exhibited specific surface areas of 340.2 (m²/g) and pore volumes of 0.477 cm³/g. The effects of contact time, adsorbent dose, temperature, pH, and the initial concentrations of both antibiotics on the removal efficiency of DOXH and FF were investigated using AC/Cs as the adsorbent. Adsorption experiments showed that AC/Cs effectively removed both antibiotics, with equilibrium times of 30 min for DOXH and 60 min for FF, optimal pH values of 3.5 for FF and 3.6 for DOXH, and adsorbent dosages of 0.015 g for DOXH and 0.02 g for FF. The maximum adsorption capacities (q_max) were 203.93 mg/g for DOXH and 242.13 mg/g for FF at an initial concentration of 45 mg/L. Non-linear isotherm analysis indicated that the adsorption data for AC/Cs best fit the Langmuir isotherm model. Non-linear kinetic studies, including intra-particle diffusion (IPD), Elovich, pseudo-first-order (PFO), and pseudo-second-order (PSO) models, revealed that the PSO model provided a more accurate and reliable description of the adsorption process compared to the PFO model. The AC/Cs were reusable after up to five adsorption/desorption cycles. This study highlights the potential of AC/Cs as an effective adsorbent for removing DOXH and FF antibiotics.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127431"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685139","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":"Understanding the influence of electrostatic interactions on observed pKa shifts in surfactant aggregates using classical simulations","authors":"Aydin J. Hodala ,&nbsp;Ian G. Wood ,&nbsp;Paola Carbone","doi":"10.1016/j.molliq.2025.127410","DOIUrl":"10.1016/j.molliq.2025.127410","url":null,"abstract":"<div><div>Surfactants exhibit complex phase behaviour, forming aggregates when in solution of varying sizes and shapes. This can lead to a dramatic increase in the <span><math><mi>p</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> of those surfactants with weak acid head groups, a straightforward example of which is fatty acids. It has long been known that fatty acids have <span><math><mi>p</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span>s far above that of a typical carboxylic acid, despite having very similar chemical structures. Here, we study the effect of aggregation on the <span><math><mi>p</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> of oleic acid, a C-18 fatty acid using constant <em>pH</em> molecular dynamics simulations. Using a single, simple reference state, we are able to accurately predict the increase in <span><math><mi>p</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> from a single surfactant to an aggregate, agreeing with previous work, and thereby showing the transferability of such a method. We then study the effect of adding salt (KCl) on the solution and find that this leads to a reduction in this <span><math><mi>p</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> upshift, in agreement qualitatively, though not quantitatively, with Debye-Hückel theory. We attribute the former to a rise in electrostatic interactions between the head groups of the oleic acid in larger aggregates, which are screened when KCl is added to the solutions due to clustering of K⁺ ions at the interface, which leads to a reduction in the overall electrostatic potential. Our results highlight the non-ideality of the surfactant solutions and will help in predicting the impact that the solution's ionic strength has on the phase diagram of ionic surfactants.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127410"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simultaneous separation of oils, proteins and polysaccharides from soybean: Microstructure, rheological properties and oxidative stability studies of emulsions","authors":"Zhe Huang,&nbsp;Kaiwen Xing,&nbsp;Jiaye Yu,&nbsp;Yaqing Chen,&nbsp;Tong Wang,&nbsp;Fei Wu,&nbsp;Dianyu Yu","doi":"10.1016/j.molliq.2025.127418","DOIUrl":"10.1016/j.molliq.2025.127418","url":null,"abstract":"<div><div>In this study, the enzyme pretreatment ultrasound-assisted three-phase separation (E/U-TPP) method was used to achieve the simultaneous extraction and separation of soybean oil (SBO), protein (SBP), and polysaccharide (SBPS) by varying the ultrasonic power, and to prepare oil-in-water (O/W) emulsions. The SBO, SBP, SBPS and emulsions were characterized and determined. The findings indicated that E/U_120W-TPP increased the extraction of SBO, SBP, and SBPS by more than 20 % compared to TPP. Under E/U_120W-TPP conditions, the SBO was found to contain 22.77 % saturated fatty acids and 74.30 % unsaturated fatty acids. The particle size of SBP reached a minimum of 203 nm indicating that sonication can lead to the unfolding of proteins, while the highest surface hydrophobicity of 11,045 likewise verified this claim. After the determination of monosaccharides, it was found that SBPS is mainly composed of galactose, arabinose and xylose, which are heteropolysaccharides. The chemical structure and surface morphology of SBPS were analyzed by Fourier Transform Infrared Spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM), and the results showed that E/U_120W-TPP did not disrupt the structure of SBPS, while SEM showed that SBPS has a finely fragmented structure. In order to better state the emulsion, E/U_120W-TPP extracted the optimal SBP, which was then mixed with the optimal SBPS and subjected to sonication. This process resulted in an emulsion with the smallest particle size of 125 nm, which was achieved under the treatment of 120 W. Optical microscopy and laser confocal microscopy also verified this conclusion. The rheological characterization demonstrated that the viscosity of the system exhibited a tendency to decrease and then increase with the application of increasing ultrasonic power. The lowest viscosity value of the emulsion was observed in the E/U_120W-120 state. Additionally, the rheological properties of G’’ were observed to be greater than G’’ with increasing frequency, indicating that the emulsion exhibited elastic behavior. These results provide a theoretical basis for the sustainable utilization of SBO, SBP and SBPS from soybeans, and the functional properties of the emulsions were investigated, which can help to rationally select the optimal processing conditions and construct a stable emulsion system.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127418"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A case study on cross-linked formaldehyde-chitosan adsorbent to the removal of Zn (II) and Pb (II) ions from wastewater solution: Equilibrium isotherms, kinetics, and desorption studies","authors":"Hari Mohan Meena ,&nbsp;Shrikant Kukreti ,&nbsp;P.S. Jassal","doi":"10.1016/j.molliq.2025.127417","DOIUrl":"10.1016/j.molliq.2025.127417","url":null,"abstract":"<div><div>In this study, biodegradable natural polymer chitosan was modified with formaldehyde to prepare cross-linked formaldehyde chitosan nanoparticles (FD-CS). The morphology of the adsorbent indicates an amide (R-CONH₂) and two hydroxyl (<img>OH) functional groups were present in respective positions. Further in this work, a case study on the removal of Zn (II) and Pb (II) metal ions was investigated using a cross-linked FD-CS adsorbent, The adsorption capacity of Zn (II) ion was found to be maximum i.e., 117.12 mg/g followed by Pb (II) 108.23 mg/g at the pH 4.0 and 25 °C. The adsorption results showed up to 94.2 % and 84.1 % of Zn (II) and Pb (II) were removed with Initial metal ions Concentrations of 0.81 and 0.68 g/L, respectively. The Langmuir isotherm and D-R model showed a well-fitted adsorption parameter for both Zn (II) and Pb (II) ions, whereas the pseudo-first-order and pseudo-second-order models well followed for Zn (II) ions, and the second-order and Elovich models were followed as well for Pb (II) ions in all experiments. The Zn and Pb ions are estimated by 797 VA anodic linear sweep voltammetry Computrace. The desorption and reusability of Zn (II) and Pb (II) adsorbed onto the FD-CS nanocomposite were examined using various desorbing agents, such as NH₄OH/NH4Cl or NaOH, along with M HNO₃ or 0.1 M HCl solution. The results indicate that the FD-CS nanocomposite is an effective and economical adsorbent for removing hazardous heavy metals from wastewater.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127417"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686111","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":"Dynamics of bioconvection-driven fluid flow through Riga plates in presence of triple stratifications and multiphase slip effects","authors":"Chandralekha Mahanta ,&nbsp;Ram Prakash Sharma","doi":"10.1016/j.molliq.2025.127421","DOIUrl":"10.1016/j.molliq.2025.127421","url":null,"abstract":"<div><div>This study explores the dynamics of an unsteady 2D bioconvection-driven fluid flow confined between Riga plates focusing on microfluidics. The proposed model incorporates the synergistic effects of gyrotactic microorganisms, thermal and solutal stratification, and activation energy under multiphase slip boundary conditions. By employing similarity alterations, the governing equations are converted into a system of dimensionless ordinary differential equations. To tackle the amenable numerical outcomes the bvp4c package within MATLAB is applied. This study explores fluid flow features through a squeezed Riga plate channel emphasizing the influence of microorganisms and concentration dynamics. It innovatively integrates triple stratifications in heat, solutal, and microorganism density transfer mechanisms. The investigation details how various parameters, including the bioconvection Lewis number, stratification factors, and activation energy influence the projected fluid model. The results are presented graphically emphasizing their physical significance. Combined effects of thermal stratification and radiation significantly enhance heat transfer within the fluid. Motile microorganism slips and a higher Peclet parameter decrease local microorganism concentration. Porosity reduces velocity at low values but increases it at high values while promoting heat dissipation and microorganism growth.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127421"},"PeriodicalIF":5.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the influence of composition on physicochemical and biological properties of choline chloride-based deep eutectic solvents: An experimental and theoretical endorsement","authors":"Anil Kumar Jangir ,&nbsp;Unnati Dani ,&nbsp;Vineet Kumar Chaudhary","doi":"10.1016/j.molliq.2025.127419","DOIUrl":"10.1016/j.molliq.2025.127419","url":null,"abstract":"<div><div>Deep Eutectic Solvents (DESs) are green, nontoxic, completely biodegradable, and are the proper alternatives to harmful Ionic Liquids (ILs). In this study, a series of six DESs comprising choline chloride (ChCl) as hydrogen bond acceptor (HBA) with urea (U) and ethylene glycol (EG) as hydrogen bond donors (HBDs) in varying molar ratios were prepared and their physicochemical and biological properties were analyzed comprehensively. A qualitative and quantitative investigation was made by measuring the physicochemical properties <em>viz.,</em> Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), density (<em>ρ</em>), speed of sound (<em>u</em>), refractive index (<span><math><mrow><msub><mi>n</mi><mi>D</mi></msub><mrow><mo>)</mo></mrow></mrow></math></span>, electrical conductivity (κ), and viscosity (<em>η</em>) were fathomed to distinguish the molecular interaction. The impact of the varying molar ratio of prepared DESs was also perceived to enhance the solubility of the anticancer drug Quercetin (Que). Results showed that DES₆ exhibited maximum drug solubility (300 mg/mL) and the stability of the drug contributed to enhanced biological activity due to low viscosity (157.82 mPa.s). Moreover, the biological application <em>viz.,</em> hemolysis assay of the DES + Que system and their antioxidant activities are thoroughly discussed. Collectively, DES + Que found to be compatible with human blood enables the system to neutralize oxidants effectively. The theoretical parameters such as optimizing global reactivity descriptors, 3D-MEP, and Mulliken charges results showed that the Que proton forms a hydrogen bond with the oxygen molecule of DES with a significant change in the bond length between DES and Que. The computed HOMO and LUMO energy values for the DES and DES + Que are −6.320, and 0.485 eV respectively which supports the non-covalent interaction. Overall, this work offers comprehensive physicochemical and biological experimental results with theoretical validation for the applications of green solvents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127419"},"PeriodicalIF":5.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685803","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}