Journal of Molecular Liquids最新文献

{"title":"Analysis of solvent effects on the Cu-catalyzed azide-alkyne cycloaddition reaction via three-dimensional reference interaction site model self-consistent field method and solvation free energy decomposition","authors":"Hikaru Oshimo ,&nbsp;Yuki Nukumi ,&nbsp;Leonardo Sabattini ,&nbsp;Kanami Sugiyama ,&nbsp;Hirofumi Sato ,&nbsp;Masahiro Higashi","doi":"10.1016/j.molliq.2026.129355","DOIUrl":"10.1016/j.molliq.2026.129355","url":null,"abstract":"<div><div>The reaction rate of the Cu-catalyzed azide-alkyne cycloaddition (CuAAC) exhibits a unique solvent dependence that cannot be rationalized by solvent polarity alone; the reaction proceeds faster in glycerol, followed by water, and then CH₂Cl₂. In the present study, this characteristic solvent dependence is elucidated in detail using the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) method, which combines quantum chemical calculation of the solute and statistical mechanical description of the solvent molecules. It is found that the calculated free energy profiles in the three solvents are consistent with the experimental results. A decomposition analysis of the relative solvation free energy in the rate-determining step reveals that the energetic contribution arising from solute-solvent electrostatic interactions is substantial in water, whereas the entropic contribution caused by associative reaction plays a dominant role in glycerol. The latter attenuates the destabilization of solute electronic energy, resulting in the greatest stabilization of the transition state in glycerol.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129355"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187239","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":"Monte-Carlo and Fundamental Measure Theory Insights into Structure of Ultra-Multicomponent Hard-Sphere Fluid Mixtures in Highly Confined Environments and Effective Interaction","authors":"Shiqi Zhou,&nbsp;Qianqian Wang","doi":"10.1016/j.molliq.2026.129361","DOIUrl":"10.1016/j.molliq.2026.129361","url":null,"abstract":"<div><div>Study of multi-component hard-sphere fluid behaviour in confined environments represents a fundamental problem in statistical mechanics and condensed matter physics, where accurately describing particle distributions near solid surfaces and effective interactions between surfaces are crucial for understanding phenomena such as wetting, adsorption, and programmable assembly. This study employs Grand Canonical Monte Carlo simulations to re-examine accuracy of Fundamental Measure Theory in ultra-multicomponent (up to seven components) hard-sphere fluid mixtures, circumventing the limitations of softened potential approximation and ensemble mismatch inherent in prior molecular dynamics studies. We systematically investigated density distributions of three- to seven-component hard-sphere fluid mixtures confined between hard and soft walls, and calculated effective interactions between parallel hard plates. Results demonstrate that the White Bear approximation of the FMT consistently outperforms the Oleksy-Hansen dimensional crossover approximation across a wide range of packing fractions, with the agreement between theoretical predictions and simulation results validating the reliability of the FMT White Bear functional in ultra-multicomponent hard sphere fluids, while the Oleksy-Hansen functional shows unexpectedly diminished precision in low effective dimensionality scenarios—particularly at lower packing fractions where the crossover correction becomes dominated by smaller species rather than reflecting the true confinement experienced by large particles. Force curve analysis reveals the correspondence between oscillation characteristics and the diameter of the larger components, as well as the distortion effect of smaller particles on oscillation patterns. Solvation force studies reveal multiple repulsive potential barriers and wells (depending on the number of larger-sized components) when slit width becomes smaller than the maximum particle diameter, with barrier heights and well depths closely correlated with total packing fraction and mole fractions of the larger-sized components involved. These findings provide a theoretical foundation for designing smart colloidal systems with specific functionalities and suggest directions for improving fluid-state crossover functionals through additional constraints such as extra sum rules, tensorial contributions, or species-sensitive crossover diagnostics—offering significant application prospects in microfluidics, soft matter science, and advanced materials design.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129361"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187162","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":"Effects of alcohols and diols on the micellization and interfacial behavior of Solutol® HS15 in industrial formulation engineering","authors":"Kinjal Solanki ,&nbsp;Deep Bhalani ,&nbsp;Olga Yu. Milyaeva ,&nbsp;Ketan Kuperkar ,&nbsp;Sugam Kumar ,&nbsp;Vinod K. Aswal ,&nbsp;Sadafara A. Pillai","doi":"10.1016/j.molliq.2026.129368","DOIUrl":"10.1016/j.molliq.2026.129368","url":null,"abstract":"<div><div>This study systematically investigates the influence of alcohols and diols of varying chain lengths on the micellization, structural characteristics, and interfacial behavior of the nonionic surfactant Solutol® HS15. Using a comprehensive experimental approach that integrates cloud point analysis, dynamic light scattering (DLS), small-angle neutron scattering (SANS), ¹H-nuclear magnetic resonance (¹H NMR) spectroscopy, and surface tensiometry, the work elucidates how the molecular structure, hydrophobicity, and hydrogen-bonding capability of these additives modulate micellar stability and morphology. Short-chain alcohols such as ethanol and propanol increase cloud point and reduce micellar size by enhancing hydration of polyoxyethylene segments, whereas mid- and long-chain alcohols, including butanol, isobutanol, hexanol, and octanol, penetrate the hydrophobic core, promoting micellar swelling and lowering cloud point through enhanced hydrophobic interactions. In contrast, diols exhibit strong stabilizing effects, forming extensive hydrogen bond networks with polyethylene glycol (PEG) units, thereby reducing micellar size, increasing cloud point, and significantly enhancing surface elasticity. Temperature further amplifies these trends, inducing a transition from spherical to prolate ellipsoidal micelles due to dehydration of PEG headgroups and an increase in the packing parameter. ¹H NMR results confirm differential partitioning of alcohols and diols within the micellar environment, while surface tension and compression isotherms reveal synergistic interfacial structuring, particularly in diol-containing systems. Collectively, the findings provide molecular-level insights into how alcohol and diol cosolvents govern Solutol® HS15 self-assembly, offering a robust framework for designing surfactant-based formulations with optimized solubilization, stability, and interfacial properties for pharmaceutical, cosmetic, and industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129368"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187237","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":"Construction of a three-component thermophysical property surrogate model for RP-3 aviation kerosene via machine learning-augmented molecular dynamics","authors":"Qiuhui Gong ,&nbsp;Lingxian Liao ,&nbsp;Yuyue Gao ,&nbsp;Longhui Cheng ,&nbsp;Haisheng Ren","doi":"10.1016/j.molliq.2026.129336","DOIUrl":"10.1016/j.molliq.2026.129336","url":null,"abstract":"<div><div>RP-3 aviation kerosene features a highly complex composition. The use of representative surrogate fuels offers a viable alternative for the accurate prediction of key thermophysical parameters. In this study, a ternary mixture of n-dodecane, n-propylcyclohexane, and n-propylbenzene was formulated to create a high-fidelity thermophysical property surrogate model for RP-3 aviation kerosene via machine learning-augmented molecular dynamics (MD-ML) simulations. MD simulation accurately predicts the thermophysical properties of pure components and their three-component models, showing close agreement with experimental data in terms of density, thermal conductivity, and viscosity. Through Gaussian process regression (GPR) optimization, an optimal surrogate formulation was identified, consisting of 60.65 wt% n-dodecane, 29.03 wt% n-propylcyclohexane, and 10.32 wt% n-propylbenzene. This approach enables precise prediction of thermophysical properties for RP-3 kerosene, providing important theoretical frameworks and technical tools for advanced aviation fuel design and combustion performance analysis.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129336"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187236","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 interaction between JQ1 and IgG: An integrative multispectroscopic and in-silico approach","authors":"Swathy Ravindran ,&nbsp;Bobby Paul ,&nbsp;Padmanaban S. Suresh","doi":"10.1016/j.molliq.2026.129344","DOIUrl":"10.1016/j.molliq.2026.129344","url":null,"abstract":"<div><div>JQ1, a potent bromodomain inhibitor of BET proteins, has gained significant interest for its anticancer potential. However, its clinical use is limited by its very short half-life in circulation. Investigating the interaction of JQ1 with serum proteins provides an alternative method to enhance its stability and prolong the circulation time. Our previous reports revealed the potential binding of JQ1 with human serum albumin (HSA). In this study, we explored the interactions of JQ1 with Immunoglobulin G (IgG), another major serum protein, using spectroscopic and <em>in-silico</em> methods. UV–visible and fluorescence techniques showed static quenching and stable JQ1–IgG complex formation. Stern-Volmer analysis yielded a binding constant of 8.36 × 10⁴ L mol⁻¹ at 298 K, and n ≈ 1 from the double-logarithmic plot indicating single-site binding. Thermodynamic parameters (ΔH⁰ = − 48.35 kJ mol⁻¹ and ΔS⁰ = −182.1 mol⁻¹ K⁻¹) suggest spontaneous binding dominated by hydrogen bonding and Van der Waals forces. Circular dichroism revealed a slight increase in IgG β-sheet content from 45.1% to 49.9%, indicating conformational stabilization. Molecular docking and molecular dynamics simulations further supported the experimental findings, showing that JQ1 occupies binding pockets in the Fab and Fc regions, stabilized primarily by hydrogen bonding and π–π stacking interactions. MM-GBSA binding energy calculations also highlighted Van der Waals-dominated interactions, particularly in the Fc region. Collectively, this study provides spectroscopic and computational evidence of the IgG-JQ1 interaction, suggesting that IgG can influence the pharmacokinetics of JQ1 under physiological conditions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129344"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187243","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":"Revealing nanoscale molecular organization in Liquid Crystals via cryogenic Atom Probe Tomography","authors":"Kuan Meng ,&nbsp;Kang'an Wang ,&nbsp;Sebastian Eich ,&nbsp;Pierre Nacke ,&nbsp;Johanna R. Bruckner ,&nbsp;Patrick Stender ,&nbsp;Frank Giesselmann ,&nbsp;Guido Schmitz","doi":"10.1016/j.molliq.2026.129358","DOIUrl":"10.1016/j.molliq.2026.129358","url":null,"abstract":"<div><div>While liquid crystals (LCs) have been extensively studied, obtaining a comprehensive nanoscale picture of their molecular organization remains challenging, as conventional techniques face an intrinsic trade-off between spatial and chemical resolution. Here, cryogenic atom probe tomography (cryo-APT) is introduced as a new analytical approach for LC materials, using 4′-pentyl-4-cyanobiphenyl (5CB) and 4′-octyl-4-cyanobiphenyl (8CB) as representative model compounds. This was enabled by a tailored cryogenic focused ion beam (cryo-FIB) protocol optimized for small organic molecules. The method enables controlled field evaporation of both intact molecules and diagnostic fragments, achieving over 90% molecular retention while preserving four characteristic dissociation patterns. By spatially correlating these fragmentation profiles with the local electric field derived from the tip geometry, we reveal field-directed dissociation pathways of the <em>n</em>CB molecules. In parallel, the distribution of intact molecular ions enables nanoscale visualization of material structure. The observed structures correspond to frozen configurations that kinetically preserve molecular arrangements inherited from the parent LC state, rather than equilibrium LC phases. We resolve homogeneous mixing of 5CB and 8CB in the nematic phase and directly observe the sub-nanometer crystalline layering in a supercooled 8CB sample, with contrast to the surrounding amorphous matrix suggesting the presence of a solid-liquid interfacial configuration. This work establishes cryo-APT as a new powerful analytical platform for LC research and reveals its broad potential for application in soft matter systems, as it enables 3D atomic-scale compositional mapping of LC systems which conventional microscopy techniques struggle to analyze.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129358"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187241","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":"Surfactant-induced modulation of collagen dynamics and rheological behaviour","authors":"Anjali C. Venkitesan ,&nbsp;Nitin P. Lobo ,&nbsp;N. Nishad Fathima","doi":"10.1016/j.molliq.2026.129354","DOIUrl":"10.1016/j.molliq.2026.129354","url":null,"abstract":"<div><div>Analysing and understanding the dynamics and structural changes associated with protein–surfactant interactions is important in protein chemistry and physical biochemistry. This study examines the impact of various surfactants (anionic – sodium dodecyl sulfate (SDS), cationic – cetyltrimethylammonium bromide (CTAB), and non-ionic – Triton X-100 (TX-100) on the hydration dynamics and rheological properties of collagen solutions. Using a combination of spectroscopic techniques, such as Nuclear Magnetic Resonance (NMR) and Raman spectroscopy, the changes in the coordination and mobility of the water network surrounding collagen are studied. The rotational rheometer is equipped to study the viscoelastic properties of collagen-surfactant solutions. It is observed that the type and concentration of surfactant affect the dynamics of the hydration network and the resulting mechanical behaviour of collagen-surfactant mixtures. Ionic surfactants, especially SDS, improve the stability of hydration layers and, hence, the viscosity and elastic modulus increase. In contrast, the non-ionic surfactant (TX-100) slightly enhances the mobility of the hydration shell, resulting in decreased viscosity and a lower elastic modulus. These findings highlight the significance of water surfactant interactions in determining the macroscopic rheological behaviour of collagen-based systems, providing new insights for the development of functional biopolymer materials for biomedical and cosmetic applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129354"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187238","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, dielectric, thermal, antioxidant activity, and antibacterial efficiency of electrospun PVA/PVP/TiO2-GO nanocomposites","authors":"İbrahim Erol ,&nbsp;İbrahim İsmail ,&nbsp;Ömer Hazman ,&nbsp;Gofur Khamidov ,&nbsp;Esra Efe ,&nbsp;Sedat Yurdakal","doi":"10.1016/j.molliq.2026.129360","DOIUrl":"10.1016/j.molliq.2026.129360","url":null,"abstract":"<div><div>Electrospun nanofiber composites based on PVA/PVP incorporating TiO₂ nanowires and graphene oxide (GO) were fabricated, and the effects of GO loadings (0.5%, 1%, and 2%) on their structural, surface/interface, thermal, dielectric, and biological properties were systematically investigated. FTIR analysis confirmed hydrogen bonding and coordination interactions between GO/TiO₂ and polymer chains, while XRD verified the anatase phase of TiO₂ and revealed changes in polymer crystallinity. SEM images showed a marked reduction in average fiber diameter, from 396 to 122 nm, with increasing GO, and improved morphological uniformity. Surface characterization by contact angle and surface free energy analyses revealed a gradual increase in hydrophobicity, with the water contact angle rising from 38.9° for the PVA–PVP/TiO₂ nanocomposite to 43.1° for the sample containing 2 wt% GO, accompanied by a reduction in surface free energy from 60.25 to 58.97 mN/m. These changes indicate the formation of more stable, low-energy interfaces, which are highly desirable for durable coating applications. Thermal analysis revealed enhanced stability, with the temperature corresponding to 50% weight loss (T₅₀) increasing from 315 to 342 °C, and the glass transition temperature rising from 118 to 131 °C at a 2 wt% GO loading. Dielectric measurements revealed an increase in dielectric constant (from 1.9 to 2.7 at 1 kHz) and AC conductivity (up to 7.5 × 10⁻⁶ S/cm at 1 MHz), confirming the role of GO in enhancing charge transport. Biological assays further demonstrated improved antioxidant activity through enhanced DPPH radical scavenging and increased antibacterial efficiency, particularly against Gram-negative strains. Overall, the incorporation of GO led to systematic improvements in the structural uniformity, dielectric response, thermal stability, antioxidant activity, and antibacterial efficiency of the PVA–PVP/TiO₂ nanocomposites. These results demonstrate that controlled GO loading is an effective strategy for tailoring the functional properties of electrospun polymer-based nanocomposites.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129360"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187242","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":"Correlating chemico-physical features of thymol-based deep eutectic solvents with astaxanthin extraction performances","authors":"Vanessa Spadavecchia ,&nbsp;Matteo Ballottari ,&nbsp;Nico Betterle ,&nbsp;Edoardo Ceschi ,&nbsp;Paola Galletti ,&nbsp;Lorenzo Montalbetti ,&nbsp;Laura Pezzolesi ,&nbsp;Diego Romano Perinelli ,&nbsp;Chiara Samorì ,&nbsp;Matteo Tiecco","doi":"10.1016/j.molliq.2026.129357","DOIUrl":"10.1016/j.molliq.2026.129357","url":null,"abstract":"<div><div>Hydrophobic/water-insoluble Deep Eutectic Solvents (DESs), such as the thymol-based ones, are widely used and studied for the extraction and pre-concentration of valuable compounds from various matrices. In this paper, a structure-activity approach was used to determine the factors that influence the efficacy of a series of thymol-based hydrophobic DESs applied for the extraction of astaxanthin from genetically-modified <em>Picosynechococcus</em> sp. PCC 11901, a recently discovered cyanobacterium. As expected, the polarity of the media plays a significant role, but surprisingly, the intimacy of the molecules forming the DESs has a relevant role in the process as well, showing this parameter to be crucial for their performances. This parameter is also linked to the viscosity, which is also playing a key role in the processes. Moreover, the comparison of the results with an ideal non-DES mixture showed a non-correlation of this liquid with the set of DESs used, underlining the importance of the liquid's identity determination in this field.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129357"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187235","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":"Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites","authors":"Evgeny Tararushkin ,&nbsp;Alexey Ruban ,&nbsp;Hongling Bu ,&nbsp;Wei Yanfu ,&nbsp;Maxim Rudmin","doi":"10.1016/j.molliq.2026.129359","DOIUrl":"10.1016/j.molliq.2026.129359","url":null,"abstract":"<div><div>This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH₄NO₃ solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, and differential thermogravimetric analysis. Molecular dynamics simulations were performed to resolve ion coordination modes, hydrogen-bonding environments, and interfacial organization within the confined aqueous phase. Controlled-release behavior was evaluated through leaching experiments, and molecular simulations elucidated the adsorption mechanisms. Oat growth experiments assessed the agricultural efficacy of GANs.</div><div>Ammonium incorporation into glauconite basal planes was confirmed, with basal reflection shifts to 17.0 Å indicating effective adsorption. The combined structural and spectroscopic evidence confirms that NH₄⁺ retention is controlled by inner- and outer-sphere complexation and by the stability of the interfacial hydrogen-bond network. Simulations further reveal concentration-dependent reorganization of the interfacial layers and variations in ion mobility that govern ammonium release. Leaching experiments demonstrated controlled release of ammonium, nitrate, and potassium, highlighting the potential of GANs to reduce nutrient losses. Oat growth tests showed a yield increase of up to 15.9%, demonstrating the efficacy of GANs in enhancing agricultural productivity.</div><div>The multiscale integration of experimental data and molecular simulations provides a molecular-level framework describing ion coordination, interfacial hydration, and transport processes in confined NH₄NO₃ solutions. These findings are relevant for understanding ion behavior in layered mineral systems and for designing mineral-based matrices with tunable release properties.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129359"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187161","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}