Journal of Molecular Liquids最新文献

{"title":"The improvement and influence mechanism of non-ionic surfactants on the extraction and expansion effects of CO2 on alkanes: Experimental and simulation approach","authors":"Huan Zhang ,&nbsp;Houjian Gong ,&nbsp;Chunhui Zhuang ,&nbsp;Xinyan He ,&nbsp;Jiwei Lv ,&nbsp;Shanglin Wu ,&nbsp;Hai Sun ,&nbsp;Long Xu ,&nbsp;Mingzhe Dong","doi":"10.1016/j.molliq.2025.127114","DOIUrl":"10.1016/j.molliq.2025.127114","url":null,"abstract":"<div><div>The extraction and expansion effects are crucial mechanism for enhancing oil recovery (EOR) during CO₂ injection. It is usually hard to distinguish the extraction and expansion effects of CO₂ on oil because the both impacts are occurring simultaneously. In this work, the extraction and expansion effects of CO₂ on alkane were quantitatively distinguished and investigated. Moreover, the influence of CO₂-philic surfactants on the extraction and expansion effects, and the microscopic mechanism were examined through experiments and molecular dynamics simulations. The results show that with the increase of pressure, the extraction and expansion effects of CO₂ on hexadecane and white oil both gradually strengthen. Compared with hexadecane, the alkane molecules with long carbon chains exhibit stronger intermolecular interaction forces, making it difficult for CO₂ to enter the intermolecular space of the alkanes, which reduces the solubility of CO₂ in alkanes, as well as the extraction and expansion effects. Among the CO₂-philic surfactants, C₄EO₃PO₆ and C₄PO₆ can effectively promote the extraction and expansion effects of CO₂. Meanwhile, the surfactants added to the CO₂ phase can rapidly diffuse to the interface between CO₂ and oil, to improve the mutual dissolution of CO₂ and oil molecules. Surfactants can effectively promote both the dissolution of CO₂ into the alkane phase and the diffusion of alkanes into the CO₂ phase, as well as increase the dispersion force between CO₂ and hexadecane molecules and the diffusion coefficient of CO₂ in alkanes. This is the main mechanism of surfactants to enhance the extraction and expansion effects of CO₂.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127114"},"PeriodicalIF":5.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422322","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 elucidation and long-term stability of synthesized NADES: A detailed physicochemical analysis","authors":"Chiara Spaggiari ,&nbsp;Laura Carbonell-Rozas ,&nbsp;Han Zuilhof ,&nbsp;Gabriele Costantino ,&nbsp;Laura Righetti","doi":"10.1016/j.molliq.2025.127105","DOIUrl":"10.1016/j.molliq.2025.127105","url":null,"abstract":"<div><div>The use of sustainable solvents is gaining momentum and contributing to the development of more environmentally friendly extraction methods. However, there is a lack of solvents that can cover a wide range of polarities, as is the case with conventional solvents. Therefore, this study focuses on the preparation and comprehensive characterization of different Natural Deep Eutectic Solvents (NADES) encompassing both hydrophilic and hydrophobic types. NADES were prepared through the heating and stirring method and using various natural components (betaine, amino acids, sugars, polyalcohol, fatty acids). The synthesized NADES were evaluated for their physicochemical properties, including density, pH, viscosity, conductivity, and polarity, immediately after preparation (time zero) and after a twelve-month storage period to assess their long-term stability. Nuclear Magnetic Resonance and Fourier-transform infrared spectroscopy were utilized to elucidate the structural configurations of the NADES mixtures. These techniques confirmed the formation of hydrogen bonds among the NADES components, except for the one composed only with sugars (glucose, sucrose) and water, thereby validating the successful preparation of the target solvents. Moreover, the impact of dilution on the properties of NADES was investigated, demonstrating that 30 % water addition is optimal, maintaining the desirable properties of the solvent while enhancing certain characteristics like viscosity and density, making them more suitable for extraction purposes and subsequent analysis. The findings from this study offer interesting understanding into the structural and physicochemical properties of NADES, suggesting future applications as green solvents for lab scale extractions but also in various industrial field.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127105"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388353","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":"Collective dynamics of liquid sulfur composed solely of S8 ring molecules: An ab initio molecular dynamics study","authors":"Shuji Munejiri","doi":"10.1016/j.molliq.2025.127060","DOIUrl":"10.1016/j.molliq.2025.127060","url":null,"abstract":"<div><div>We conducted an <em>ab initio</em> molecular dynamics simulation of liquid sulfur at 400 K to investigate its collective dynamics and the origins of positive dispersion observed in inelastic scattering experiments, where sound velocity significantly exceeds ultrasonic values. Our results indicate that the anisotropic vibrations of S₈ ring molecules, especially along the <em>z</em>-axis (perpendicular to the crown-like molecular structure), produce a vibrational frequency around 7 meV, corresponding to the peak in the longitudinal dispersion relation. Additionally, the momentum transfer analysis indicates that the majority of momentum remains confined within the S₈ rings, with only 10–20% being transmitted to neighboring molecules. This limited intermolecular momentum transfer is likely a contributing factor to the large positive dispersion observed in liquid sulfur.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127060"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377307","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":"Insights into antimicrobial potential of functionalized thiazoles: In vitro and in silico analysis","authors":"Hamid Aziz","doi":"10.1016/j.molliq.2025.127064","DOIUrl":"10.1016/j.molliq.2025.127064","url":null,"abstract":"<div><div>Thiazole heterocycles hold significance in drug design and discovery. Thiazoles constitute effective antimicrobial drugs like Cephalosporins (Antibacterial) and Thiabendazole (Antifungal). The presence of sulfur and nitrogen atoms turn thiazole significant motif for co-ordination purposes improving therapeutic efficacy. Similarly, substitution of thiazole ring generates biosafe analogues with desired pharmacokinetic profile. Therefore, thiazole motif serves as versatile tool for hit to lead generation and subsequent optimization. In this context, the current review (<strong>2021</strong>–<strong>2023</strong>) contains synthesis, <em>in vitro</em> antimicrobial screening and molecular docking analysis of thiazole based heterocycles. The core objectives include: (<strong>i</strong>) To discuss thiazole based available drugs and therapeutic candidates under clinical trails; (<strong>ii</strong>) Efficient strategies for the synthesis of thiazole heterocycles; (<strong>iii</strong>) Recent advances in antibacterial and antifungal potential of thiazole derivatives; (<strong>iv</strong>) Structure activity relationships (SARs) of antimicrobial thiazole analogues; (<strong>v</strong>) Molecular docking (MD) analysis of the potent antimicrobials to gain insight into the intermolecular interactions present between thiazole and the target protein. Briefly, the efficient synthetic strategies include condensation reactions, multicomponent reactions, microwave irradiation, nanocatalysis, cycloaddition reactions and hemi synthesis. Consequently, the screened thiazole derivatives showed potency against various bacterial and fungal strains with some of the hybrids having better inhibition against the resistant strains than the standard drugs. Thiazole hybrids exhibited higher antimicrobial potential than simple thiazoles and their co-ordination compounds. SARs analysed the antimcrobial effects of various electron donating groups (EDGs) and electron withdrawing groups (EWGs) around thiazole ring. MD analysis revealed significant interactions of the screened thiazole derivatives with the target proteins augmenting their higher inhibition. Thus, this review encourages researchers to explore thiazole heterocycle further by designing novel thiazole derivatives through <em>in silico</em> analysis, perform their optimum synthesis and evaluate in <em>in vitro</em> antimicrobial assay against resistant microbial strains for potent derivatives.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127064"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403667","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":"Microstructures and molecular interactions of a double salt ionic liquid system: 1-Butyl-3-methylimidazolium tetrafluoroborate + N,N-diethyl-2-methoxy-N-methylethanaminium bis(trifluoromethylsulfonyl)imide","authors":"Shuyan Liu ,&nbsp;Rui Zhao ,&nbsp;Xiuyu Du ,&nbsp;Zhiwu Yu ,&nbsp;Yu Zhou","doi":"10.1016/j.molliq.2025.127111","DOIUrl":"10.1016/j.molliq.2025.127111","url":null,"abstract":"<div><div>The double salt ionic liquids (DSILs) are garnering increasing attention due to their unique properties. DSILs are not simple mixtures of two ionic liquids, and each DSIL possesses distinct characteristics. Despite their potential, the molecular interactions within DSILs remain underexplored, highlighting the need for further investigation to enrich foundational knowledge and foster new methodologies and applications. This work studied the structures and molecular interactions of 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF₄) and <em>N,N</em>-diethyl-2-methoxy-<em>N</em>-methylethanaminium bis(trifluoromethylsulfonyl)imide (DEMETFSI) DSILs through spectroscopic and theoretical methods. The <em>cis</em>- and <em>trans</em>-configurations of [TFSI]⁻ were analyzed by Raman spectroscopy. Detailed vibrational analyses in the region of <em>v</em>(imidazolium ring C–H) and the region of <em>v</em>(S=O) were performed. Interaction complexes between BMIMBF₄ and DEMETFSI were identified using excess infrared spectroscopy, and quantum chemical calculations were performed to investigate these complexes. The possible interactions between the complexes in the DSILs were determined and the changes in the interactions were revealed.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127111"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379282","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":"Unveiling interfacial molarities: In situ probing of nanoemulsion interfaces stabilized by cationic and anionic surfactants via chemical trapping","authors":"Yao Song,&nbsp;Xiaoting Xu,&nbsp;Runxuan Yan,&nbsp;Xiaoxuan Zhu,&nbsp;Baocai Xu,&nbsp;Li Zhao,&nbsp;Changyao Liu","doi":"10.1016/j.molliq.2025.127103","DOIUrl":"10.1016/j.molliq.2025.127103","url":null,"abstract":"<div><div>The properties and applications of nanoemulsions are critically governed by the interfacial composition at the oil–water interface. Conventional techniques, which primarily simulate interfacial behavior, exhibit notable limitations in capturing authentic molecular arrangements. In contrast, the chemical trapping (CT) method enables <em>in situ</em> probing of interfacial composition, offering molecular-level insights into nanoemulsion behavior. Here, sodium lauryl methyl taurine (SLMT) and cetyltrimethylammonium bromide (CTAB) nanoemulsions were prepared under different surfactant concentrations, oil fractions, homogenization methods (high-pressure homogenization vs. ultrasonication), and salt addition conditions. The emulsions were characterized by dynamic light scattering (DLS) and stability analysis, while their interfacial compositions were investigated using the CT method, providing molecular-level insights into droplet size and stability changes. The results revealed that changes in surfactant concentration and oil fraction directly impacted droplet size and emulsion stability, corresponding to shifts in interfacial molarities. Additionally, nanoemulsions produced via ultrasonication displayed interfacial properties comparable to those produced by high-pressure homogenization, validating ultrasonication as a scalable alternative. Notably, SLMT emulsions displayed ion-specific effects: tetrapropylammonium (TPA⁺) and tetraethylammonium (TEA⁺) ions formed ion pairs with sulfonate headgroups, displacing interfacial water, enhancing molecular packing, and reducing curvature, thereby increasing droplet size. These results establish a direct structure–property relationship between interfacial composition and nanoemulsion performance, providing a rational framework for designing functional nanoemulsions in food, cosmetics, and pharmaceutical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127103"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372404","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":"Unveiling the solvent effects on the solubility of 2-Amyl Anthraquinone in eleven single solvents","authors":"Hongmei Zhang ,&nbsp;Xudong Zhang ,&nbsp;Hongyu Miao ,&nbsp;Minna Liu ,&nbsp;Mingdong Zhou ,&nbsp;Yu Liu","doi":"10.1016/j.molliq.2025.127079","DOIUrl":"10.1016/j.molliq.2025.127079","url":null,"abstract":"<div><div>2-Amyl Anthraquinone (2-AAQ) is a crucial chemical compound serving as a highly soluble working liquid carrier for the production of hydrogen peroxide due to its good solubility in organic solvents. In this research, the dissolution behavior of 2-AAQ in eleven single solvents (methanol, ethanol, 1-propanol, 1-butanol, 2-butanol, acetonitrile, ethyl acetate, isopropyl acetate, acetone, butanone, methyl isobutyl ketone) was determined utilizing the liquid chromatography approach at temperatures ranging from 288.15 K to 323.15 K, revealing a positive correlation between temperature and equilibrium solubility of 2-AAQ in various solvents. Four thermodynamic equations (Van't Hoff equation, Apelblat equation, λh equation, and NRTL model) were employed to correlate and verify the experimental solubility data with the λh equation showing the best fitting results. The influence of solvents on the equilibrium solubility of 2-AAQ was further investigated by the correlation of the solvent properties with the experimental data, suggesting that the equilibrium solubility of 2-AAQ depends on various factors, primarily cohesive energy density and Van der Waals interactions, instead of being directed by any isolated solvent parameter. Molecular dynamic simulations were also used to investigate the effects of solute–solvent interactions on the dissolving behavior of 2-AAQ. Finally, the NRTL model was used to calculate the mixing thermodynamics of 2-AAQ, indicating that the mixing process was spontaneous and entropy-driven.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127079"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387763","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":"Self-aggregation and antimicrobial activity of cationic benzimidazolium surfactants: Electrolyte effect on the Krafft temperature","authors":"Darya A. Kuznetsova,&nbsp;Denis M. Kuznetsov,&nbsp;Farida G. Valeeva,&nbsp;Anna P. Lyubina,&nbsp;Alexandra D. Voloshina,&nbsp;Lucia Ya. Zakharova","doi":"10.1016/j.molliq.2025.127098","DOIUrl":"10.1016/j.molliq.2025.127098","url":null,"abstract":"<div><div>In the present work, biomimetic approach was implemented using benzimidazole as a biofragment for the synthesis of amphiphilic compounds. A homologous series of cationic surfactants with a benzimidazolium head group and different lengths of the alkyl tail (BI-n, n = 10, 12, 14, 16) was obtained. The influence of the surfactant structure on aggregation, functional and biological properties was studied. In particular, the self-association of surfactants in aqueous solutions, solubilizing ability, antimicrobial and hemolytic activity, and cytotoxic effect were studied. For higher homologues, the effect of salt additives (NaCl) of various concentrations on the Krafft temperature and aggregation activity of surfactants were studied. It was shown that with an increase in the length of the hydrophobic tail of the amphiphile, a decrease in the aggregation thresholds and an increase in the Krafft temperature occurred (from 17.5 °C for BI-10 to 48 °C for BI-16). Benzimidazolium surfactants exhibit high bacteriostatic and bactericidal activity, as well as low hemolytic activity. In addition, the BI-n series showed a selective cytotoxic effect on cancer cells. The surfactants also turned out to be effective solubilizers for the hydrophobic substrate. Addition of salt to solutions of higher surfactants homologues (BI-14 and BI-16) made it possible to achieve a significant decrease in the Krafft temperature (by 8 degrees), as well as aggregation thresholds by 6 times. This study is expected to improve the understanding of the influence of structural parameters of surfactants on their aggregation and biological activity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127098"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387762","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":"Effective removal of tetracycline from wastewater using carbonaceous materials derived from Brassica oleracea plant: Experimental and computational perturbation","authors":"Asmaa A. Attia ,&nbsp;Tarek E. Khalil ,&nbsp;Hemmat A. Elbadawy ,&nbsp;Ahmed Tawfik ,&nbsp;Doaa S. El-Sayed ,&nbsp;Ali El-Dissouky","doi":"10.1016/j.molliq.2025.127106","DOIUrl":"10.1016/j.molliq.2025.127106","url":null,"abstract":"<div><div>This study aimed to convert low-cost agricultural biomass wastes from cabbage plant into biochar (BC) and active biochar carbon (ABC). They can be used for tetracycline (TC) removal from aqueous media that is a promising mean toward waste biomass utilization. Different analytical tools have been employed to fully characterize of the synthesized materials. Batch method was applied to investigate the kinetics and isotherms to illustrate the adsorption mechanisms. The model of pseudo second-order fit well for both biosorbents, according to kinetic measurements, indicating a chemisorption mechanism. The model of Freundlich isotherm was the well-described one, according to isotherm data. The TC adsorption capacity was found to be 163.93 mg/g for ABC, exceeding BC by a value of 3.7 times (43.48 mg/g). On both adsorbents, the spontaneous and exothermic nature of TC adsorption was validated by the negative values of ΔG and ΔH. Additionally, the BC and ABC could be effectively maintained at ∼ 80 % and 85 % of their respective capabilities following five regeneration cycles. Also, both structure and electronic properties of the TC-ABC were investigated via computational perturbation. Using DFT/GGA/PBE, a geometrically optimized method was applied to the system under study. Based on the same degree of computations, frontier molecular orbital (FMOs) and molecular electrostatic potential (MEP) investigation were considered. An identification of the atomic orbital as a major or minor electronic distribution by deducing the electronic density of states (DOS). The most accurate description of the adsorbed model’s stability over time was provided by a dynamic simulation analysis at high temperatures.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127106"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379281","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 dynamic simulations on wetting transition of nanofluid on a single grooved structure","authors":"Jinzhu Xu,&nbsp;Li Jia,&nbsp;Chao Dang,&nbsp;Yi Ding,&nbsp;Xinyuan Liu","doi":"10.1016/j.molliq.2025.127107","DOIUrl":"10.1016/j.molliq.2025.127107","url":null,"abstract":"<div><div>Wettability played a crucial role in surface science, and one of the most widely used methods for adjusting wettability was constructing surface structures. The fifty percent mole fraction ethanol solution wetting on a single grooved structure was studied with molecular dynamic simulation. Three types of intrinsic wettability for smooth surfaces (hydrophilic, moderate, and hydrophobic) and various groove sizes of structures were simulated. A revised formula was presented to calculate the wetting state on the nanoscale, and the density distribution of ethanol solution in nano-grooves was explored. The influence of intrinsic wettability and the size of nano-structure on wetting states was investigated, and molecular concentration distribution and the free energy in wetting transition was analyzed quantitatively. Results showed the revised formula demonstrated the accuracy in differentiating the wetting state at the nanoscale. The density of ethanol solution in the nano-groove was proportional to the spacing (from 0.5 g/cm³ to 0.627 g/cm³) and inversely proportional to the height (from 0.645 g/cm³ to 0.56 g/cm³). It was related not only to the potential field of the nano-groove, but also to the mole fraction of ethanol molecules in the groove. The wetting transition from Cassie state to Wenzel state was triggered with the increase of the groove’s spacing and the decrease of the height. The corresponding free energy was changed from high level dropping to lower. This article was helpful to the standardization and normalization of wetting state at the nanoscale.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127107"},"PeriodicalIF":5.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379283","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}