Journal of Molecular Liquids最新文献

{"title":"Molecular dynamics simulation of polyethylene glycol-based deep eutectic solvents: Microstructure, dynamics and potentials for curcumin delivery","authors":"Zahra Tagizadeh Khorasani ,&nbsp;Yasaman Bihoudipour ,&nbsp;Hassan Monhemi ,&nbsp;S. Hooman Vahidi ,&nbsp;Mohammad Eftekhari","doi":"10.1016/j.molliq.2025.128141","DOIUrl":"10.1016/j.molliq.2025.128141","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) based on polyethylene glycol (PEG) are a new class of green solvents. Their low toxicity, cost-effectiveness, straightforward synthesis, and tunable properties make them highly promising for various technological applications. However, the molecular-level participation of PEG in the formation of DESs remains insufficiently understood. In this study, molecular dynamics (MD) simulations were employed for the first time to investigate a DES composed of tetrabutylammonium bromide (TBAB) and PEG8. The simulation results showed that strong hydrogen bonding interactions between bromine and the hydroxyl group of PEG8 play a pivotal role in DES formation. To assess the system's potential for solubilizing hydrophobic compounds such as curcumin, the structure of curcumin was simulated in PEG8-based DES. The results confirm the efficacy of these solvent systems in solubilizing curcumin and using them in curcumin-delivery pharmaceutical systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128141"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653320","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":"Structure-activity relationship of SiO2 and ZIF-8 composite nanoparticle additives under mixed lubrication","authors":"Ling Pan ,&nbsp;Lu Huachuan ,&nbsp;Weijin Zhou ,&nbsp;Kaikui Zheng ,&nbsp;Juanjuan Chen ,&nbsp;Liming Guo","doi":"10.1016/j.molliq.2025.128159","DOIUrl":"10.1016/j.molliq.2025.128159","url":null,"abstract":"<div><div>Composite additives can achieve efficient synergistic effects and improve friction performance of lubricants. The development of high-performance composite additive lubricating grease holds significant engineering value in addressing the issue of maintaining precision in precision machinery under heavy-load/confined space conditions. In this work, SiO₂ and ZIF-8 mixed structures (S/Z) and core-shell structures (SiO₂-core/ZIF-8-shell, S@Z) were prepared. The effect of SiO₂ and ZIF-8 composite nanoparticle (NP) additives on the friction performance of lithium-based grease under mixed lubrication was explored by the experiment and molecular dynamics (MD) simulations. The results showed that the combination of SiO₂ and ZIF-8 exhibited significant synergistic effects. Furthermore, S@Z was characterized by better friction performance than S/Z. Compared to the original lubricating grease, the addition of S@Z at 1.5 wt% could reduce the friction coefficient <em>μ</em> and wear content up to 33.74 % and 74.93 %, respectively. The MD simulation was consistent with the experimental results. The hard-core SiO₂ of S@Z played a rolling and supporting role. The flexible crystal structure of the ZIF-8 shell produced significant deformation to adapt to rough surfaces. This structure avoided the rupture of the lubricating film and direct contact between the two friction surfaces, improved the bearing capacity, and prevented SiO₂ from being exposed and scratching the friction surface</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128159"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653053","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":"Structural transformation and drug delivery in transdermal patches based on ionic liquid-based microemulsion","authors":"Rashedul Islam ,&nbsp;Rie Wakabayashi ,&nbsp;Sora Watanabe ,&nbsp;Go Matsuba ,&nbsp;Fahmida Habib Nabila ,&nbsp;Muhammad Moniruzzaman ,&nbsp;Masahiro Goto","doi":"10.1016/j.molliq.2025.128158","DOIUrl":"10.1016/j.molliq.2025.128158","url":null,"abstract":"<div><div>Ionic liquids (ILs) have been extensively studied as part of transdermal drug delivery systems. However, the integration of IL-based formulations into pressure-sensitive adhesives (PSA) remains largely unexplored. In this report, we investigate an IL-in-oil (IL/O) microemulsion-based adhesive transdermal patch (ILP), with a focus on structural transition. Initially, four IL/O microemulsions with different concentrations of IL and surface-active IL (SAIL) were prepared and three (IL/O 1, IL/O 2, and IL/O 4) were chosen based on their particle size (&lt;100 nm). The selected IL/O microemulsions were then blended with PSA (DURO-TAK 87-4098) at an equal ratio and dried at either 25 °C or 60 °C to form ILP1, ILP2, and ILP4. Small-angle X-ray scattering (SAXS) results demonstrated that incorporation of IL/O into the adhesive induced a structural transition, forming a liquid crystal-like lamellar structure with <em>d</em> spacings of 5.44–6.21 nm. Both IL/O composition and drying temperature play an active role in the intensity and peak positions of the SAXS profiles of ILPs. In vitro skin penetration study revealed that all ILPs significantly increased skin penetration compared to control patch. ILP2 achieved the highest acyclovir permeation (3.20 μg/cm²), outperforming ILP1 (2.03 μg/cm²) and ILP4 (1.85 μg/cm²). These findings highlight the significant role of ILP composition in modulating structural transitions and enhancing drug delivery performance, offering valuable insight into the design of IL-based adhesive transdermal patches.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128158"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663607","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":"Surface and volumetric properties of a saponin-rich aqueous soapwort extract","authors":"Anna Zdziennicka ,&nbsp;Katarzyna Szymczyk ,&nbsp;Bronisław Jańczuk ,&nbsp;Kamil Wojciechowski ,&nbsp;Ewa Kobylska","doi":"10.1016/j.molliq.2025.128148","DOIUrl":"10.1016/j.molliq.2025.128148","url":null,"abstract":"<div><div>Saponin-rich plant extracts are increasingly being used in many fields of industry. They are multi-component mixtures of a large number of biomolecules whose composition depends on the type of plant and methods of their preparation. In this research, a saponin-rich extract (SE) was obtained by boiling the <span><em>Saponaria officinalis</em></span> L. (soapwort) roots in water. It was examined by measuring the surface tension, density, conductivity and pH in a wide range of concentrations. Based on the surface tension, density and conductivity isotherms, the critical micelle concentration values (CMC) were determined. Additionally, the partial volume of model saponin and its density were calculated. Since the hydrophilic groups of the major surface-active components of SE are composed of sugar units, saccharose was used as a simple headgroup (glycone) model, while hederagenin was chosen as a simple model of the saponin tail (aglycone). To better understand the adsorption and micellar properties of the soapwort extract, the surface tension components of SE, hederagenin and saccharose layers deposited on a polytetrafluoroethylene (PTFE) surface were determined from the contact angle values of the model liquids (water, formamide, glycerol and diiodomethane). Using these data, SE was thermodynamically analyzed at the solution-air interface and in the bulk. Both the excess Gibbs concentration (Γ) at the solution-air interface and CMC for SE described in the present contribution differ from those described in the literature, yet still remain within the same orders of magnitudes. The free energy of adsorption and micellization for the saponin-rich soapwort extract are close to those of Triton TX-165.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128148"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653230","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":"Advancements in enhanced oil recovery with surface-modified silica nanoparticles: synthesis, mechanisms, and experimental insights","authors":"Mina Seidy-Esfahlan","doi":"10.1016/j.molliq.2025.128157","DOIUrl":"10.1016/j.molliq.2025.128157","url":null,"abstract":"<div><div>Aqueous nanofluids containing nanoparticles offer a promising approach for enhanced oil recovery (EOR). Experimental studies show that surface modification of nanoparticles, with suitable agents improves both oil recovery efficiency and stability under reservoir conditions.</div><div>This review comprehensively examines surface-modified silica nanoparticles (SM Si-NPs) applications in EOR, focusing on synthesis, characterization, EOR mechanisms, and flood tests. Literature analysis reveals that surface modification primarily enhances EOR by reducing interfacial tension, altering rock wettability towards more water-wet conditions, enhancing disjoining pressure and improving fluid rheology. Unlike previous reviews, this paper provides a detailed composition and procedure for preparing surface-modified Si-NPs, a comprehensive stability data table, and distinct tables for each EOR mechanism and flood test results, specifically focusing on SM Si-NPs. This allows a more rigorous comparative evaluation of SM Si-NPs. For example, ENORDET-coated Si-NPs can achieve a 39 % recovery factor (RF) compared to 32 % RF with bare Si-NPs, and modified Si-NPs with sulfonic acid polymer can achieve a 46 % reduction in interfacial tension with 0.7 wt% Si-NPs. While surface-modified Si-NPs generally outperform bare nanoparticles in EOR, core flood and micromodel tests show that they can sometimes reduce permeability; for example, hydrophilic surface-modified Si-NPs can decrease micromodel permeability by 72 %.</div><div>Finally, this review highlights the effectiveness of surface-modified Si-NPs in EOR and identifies key avenues for optimization to mitigate side effects and further enhance oil recovery.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128157"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653224","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":"Glycerol/lactic acid based natural deep eutectic solvents combined with wet evaporation process for preparing natural rubber composites with low VOCs","authors":"Yao Xiao ,&nbsp;Biao Li ,&nbsp;Yaqi Ge ,&nbsp;Xiaodong Zhu ,&nbsp;Chuansheng Wang ,&nbsp;Huiguang Bian","doi":"10.1016/j.molliq.2025.128136","DOIUrl":"10.1016/j.molliq.2025.128136","url":null,"abstract":"<div><div>In this paper, two natural deep eutectic solvents (NADES) were prepared by using natural components glycerol and lactic acid as bio-based hydrogen bonding donors, and the effects of two NADES combined with evaporation technology on silica/natural rubber latex wet masterbatch were investigated. The results showed that NADES successfully coated the silica surface and formed hydrogen bonding interactions with silica, and NADES improved the filler dispersion and filler-rubber interaction force. The compounds prepared by dry mixing with lactic acid-based NADES (LADES) had better processing safety and dynamic mechanical properties than glycerol-based NADES (GLDES). The “Devil's Triangle” of composites containing 3 phr LADES by dry mixing was the largest, with 45 % lower rolling resistance, 25 % higher abrasion resistance and only 7 % lower wet skid resistance compared with NR without NADES. Moreover, the replacement of 2 phr Si69 by NADES in combination with wet evaporation process effectively improved the flowability, processing safety, vulcanization rate and overall mechanical properties, with tensile strengths of 29.85 MPa and 30.49 MPa for GLDES/NR and LADES/NR, respectively. The new NADESs combined with the wet evaporation process are beneficial to replace traditional silane coupling agents and strengthen the interface between NR and Silica.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128136"},"PeriodicalIF":5.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653156","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":"Impact of viscous dissipation on heat transfer and drag in polymeric non-Newtonian flow over a shrinking surface: Dual solution analysis","authors":"Abdulwahed Alrashdi ,&nbsp;Ayesha Sahreen ,&nbsp;Adeel Ahmad ,&nbsp;Aamir Ali ,&nbsp;M. Ashraf","doi":"10.1016/j.molliq.2025.128155","DOIUrl":"10.1016/j.molliq.2025.128155","url":null,"abstract":"<div><div>This study conducts a comprehensive analysis of the role of polymers in boundary layer flow and heat transfer of non-Newtonian fluids over a shrinking surfaces, considering viscous dissipation effects. Governing equations are transformed into a similar form, and numerical solutions reveal the impact of polymers, mass suction, and viscous dissipation on drag and heat transfer near the surface. Visual representations highlight the findings, notably identifying dual solutions within a specific range of the mass suction parameter. Polymer concentration, viscous dissipation, fluid properties, and stretching/shrinking surface parameter significantly affect heat transfer rates and skin friction. The presence of polymers over shrinking surface shows opposite effects on drag coefficient in both the branches. The exploration of dual solutions and their impact on drag coefficient and heat transfer is emphasized as the novel aspect of this work.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128155"},"PeriodicalIF":5.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653228","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":"Study on molecular motion behavior during the wall sticking process of waxy crude oil emulsion in gathering and transportation pipeline","authors":"Hang Dong ,&nbsp;Sen Wang ,&nbsp;Nan Guo ,&nbsp;Mochen Li ,&nbsp;Jian Zhao ,&nbsp;Zhihua Wang","doi":"10.1016/j.molliq.2025.128115","DOIUrl":"10.1016/j.molliq.2025.128115","url":null,"abstract":"<div><div>China possesses abundant reserves of waxy crude oil. However, as the operational temperature decreases in gathering pipelines, wax molecules within the crude oil progressively precipitate. This phenomenon triggers an increase in the viscosity of the crude oil. These changes exacerbate the wall-sticking propensity, leading to accelerated pipeline blockage.In this study, the wall-sticking behavior of waxy crude oil under varying water cut conditions is investigated through molecular dynamics simulations and experimental approaches. The simulation results revealed that as the water content increased, the density distribution value of water molecules on the pipe wall rose from 0.17 g/cm³ to 5.44 g/cm³, indicating enhanced distribution behavior of water on the wall. The wall sticking behavior of system is weakened. Under conditions of lower oil temperatures and increased wall surface roughness, the wall sticking behavior of waxy crude oil also became more pronounced. Furthermore, as wall surface roughness increases, the peak concentration of C₁₂H₂₆ molecules within microscopic wall grooves rises from 6.49 to 9.47, whereas the peak concentration of C₁₈H₃₈ molecules decreases from 4.63 to 0.01. This comparative analysis reveals that with prolonged simulation time, light components exhibit a stronger tendency to infiltrate irregular surface regions. Notably, as the surface roughness escalates, the structural reinforcement trend of the gelled crude oil becomes progressively more pronounced. Experimental analysis of wall sticking under different wall materials and water content levels demonstrated that as the water content increased from 70 % to 95 %, the accumulation area of gelled crude oil decreased from 468.0 mm² to 177.0 mm², indicating a gradual weakening of wall sticking behavior. The accumulation area of gelled crude oil for glass and stainless steel tubes were measured at 321.5 mm² and 358.2 mm², respectively. Consistent with molecular dynamics simulation results, it was observed that rougher tube wall surfaces exhibited more pronounced sticking behavior. The experimental and simulation results not only contribute to understanding the wall-sticking characteristics of gelled crude oil from the perspective of molecular motion at micro scales but also provides insights for the removal of wall sticking and reduction of accumulation of gelled crude oil in engineering applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128115"},"PeriodicalIF":5.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663615","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":"Kinetic detection of the geminate ion pair in the super Photoacid 3-Cyano-7-Hydroxycoumarin: excited-state characterization in aqueous and mixed solvents","authors":"J. Sérgio Seixas de Melo ,&nbsp;Estefanía Delgado-Pinar ,&nbsp;António L. Maçanita","doi":"10.1016/j.molliq.2025.128151","DOIUrl":"10.1016/j.molliq.2025.128151","url":null,"abstract":"<div><div>Hydroxycoumarins are aromatic hydroxyl compounds of natural or synthetic origin characterized by multi-state excited state equilibria. 3-cyano-7-hydroxycoumarin (3CN7HC) was here the focus of a comprehensive study of its spectral and photophysical properties in both neutral and anionic forms, together with its model compound, 3-cyano-7-methoxycoumarin (3CN7OMeC). The study was carried out in different solvents at room temperature (293 K) and at low temperature (77 K) in ethanol (neutral, acidic and alkaline), from where all the deactivation rate constants of the singlet (<em>k</em>_F, <em>k</em>_IC and <em>k</em>_ISC) and triplet (<em>k</em>_Ph, and <em>k</em>_ISC) states could be obtained. In contrast to other coumarins, the two 3-cyanocoumarins exhibited high fluorescence quantum yields solvents (φ_F = 0.85), with the S₁ ∼ ∼∼ &gt; T₁ intersystem crossing found to be a negligible deactivation route. The prototropic reactions of 3CN7HC were further investigated in dioxane:water (Dx:H₂O) mixtures with molar water fractions (<em>x</em>_w) ranging from 0 to 1. In aqueous solution (<em>x</em>_w = 1), 3CN7HC undergoes a reversible intermolecular proton transfer to water with pK_a = 6.2 and pK_a* ≈ 0.5 in the ground and excited states, respectively, making it a super photoacid. The emission spectra showed two bands assigned to the neutral (N*) and anionic (A*) forms of 3CN7HC. While the decays in non-protic solvents (or at alkaline pH values) were mono-exponential, those in Dx:H₂O mixtures with <em>x</em>_w &gt; 0.5 were triple-exponential, indicating the presence of an additional species. The presence of the tautomeric form (T*) is excluded and the additional species is clearly assigned to the geminate ion pair (A*^…H⁺).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128151"},"PeriodicalIF":5.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and antibacterial studies of p-anisidinium-based ionic liquids: Experimental, DFT calculations and molecular docking","authors":"Vuyolwethu Tokoyi ,&nbsp;Mohd Aslam ,&nbsp;Ayushi Prajapat ,&nbsp;Bakusele Kabane ,&nbsp;Prashant Singh ,&nbsp;Nirmala Deenadayalu","doi":"10.1016/j.molliq.2025.128107","DOIUrl":"10.1016/j.molliq.2025.128107","url":null,"abstract":"<div><div>Most research studies focus on deep eutectic solvents due to the lack of biodegradation of ionic liquids (ILs). Given their antimicrobial, biological and chemical properties that result from various cation and anion combinations, these liquid salts emerged as promising and alternative solvents for volatile organic solvents. As more of ILs are continuously being synthesized or metathesized, and with their properties not fully evaluated, the importance and degradation of ILs is continuously being evaluated, especially for industrial applications. Herein, a series of p-anisidinium-based ILs including p-anisidinium acetate [p-anis][OAc], p-anisidinium trifluoromethanesulfonate [p-anis][OTf] and p-anisidinium nitrate [p-anis][NO₃] were synthesized, characterized and evaluated for antibacterial potencies. The obtained thermograms from both thermogravimetric analysis (TGA) and differential scanning colorimetry (DSC) illustrated [p-anis][OTf] as the most thermally stable amongst the examined solvents. The acidity levels of the ILs estimated using Hammett's acidity function revealed Ho values in the range of 4.12 to 5.17. Antibacterial potency of the compounds was evaluated using the microbial susceptibility testing against selected Gram-positive and Gram-negative bacteria using agar well diffusion method and revealed diverse degrees of susceptibility of the test organisms. <em>Bacillus</em> and <em>E. coli</em> bacterial strains showed moderate to strong susceptibility against [p-anis][NO₃]. Density Functional Theory (DFT) analysis using B3LYP/6–311 + G revealed insight into the electronic properties, including optimization energies, dipole moments, and HOMO-LUMO energy levels, which were used to derive chemical reactivity descriptors. The HOMO-LUMO gap and related parameters highlighted the stability and reactivity of the ionic liquids, with [p-Anis][NO₃] exhibiting the highest predicted reactivity. Molecular docking studies against <em>Escherichia coli</em> (PDB ID: <span><span>1KZN</span><svg><path></path></svg></span>) and <em>Pseudomonas aeruginosa</em> (PDB ID: <span><span>6P8U</span><svg><path></path></svg></span>) revealed notable binding affinities. [p-Anis][OAc] showed the highest binding affinity with 1KZN (−6.7 kcal/mol), while [p-Anis][OTf] had the strongest interaction with 6P8U (−7.6 kcal/mol).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128107"},"PeriodicalIF":5.3,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653233","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}