Langmuir最新文献

{"title":"Controls of the Nucleation Rate and Advection Rate on Barite Precipitation in Fractured Porous Media","authors":"Qiu-Rong Jiang, Ran Hu, Hang Deng, Bowen Ling, Zhibing Yang, Yi-Feng Chen","doi":"10.1021/acs.langmuir.4c03532","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c03532","url":null,"abstract":"Mineral precipitation is ubiquitous in natural and engineered environments, such as carbon mineralization, contaminant remediation, and oil recovery in unconventional reservoirs. The precipitation process continuously alters the medium permeability, thereby influencing fluid transport and subsequent reaction kinetics. The diversity of preferential precipitation zones controls flow and transport efficiency as well as the capacity of mineral sequestration and immobilization. Taking barite precipitation as an example, previous studies have examined this process in porous and/or fractured media, but pore-scale mechanisms under varying flowing and geochemical conditions remain unexplored. In this study, we conducted real-rock microfluidic experiments to investigate the precipitation dynamics within a fractured porous system. Direct observations of the evolution of the porous structure and flow channel and quantifications of barite precipitation dynamics using X-ray diffraction (XRD) and scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDS), revealed two distinct precipitation regimes: precipitation on the fracture surface (regime I) and precipitation in the alteration zone (regime II). Through theoretical analysis of the rate of advection and nucleation, we defined a dimensionless number <i>Da</i> above which regime I occurs and regime II prevails otherwise. At the large <i>Da</i> number, when the precipitation rate is large compared with the flow rate, precipitation on the fracture surface is favored. As the precipitation regimes are expected to impact differently the permeability of the fractured porous media, the mass transfer across matrix and fractures, and the spatial distributions of coprecipitated contaminants, our work sheds light on accurately modeling reactive transport in fractured porous media across diverse applications.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"20 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937707","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":"Topologies of Nanoscale Droplets upon Head-On Collision from Large Molecular Dynamics Simulations","authors":"Leonie Tugend, Simon Homes, Jadran Vrabec","doi":"10.1021/acs.langmuir.4c04588","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04588","url":null,"abstract":"The binary collision of nanoscale droplets is studied with molecular dynamics simulation for droplets consisting of up to 2 × 10⁷ molecules interacting via a truncated and shifted form of the Lennard-Jones potential. Considering head-on collisions of droplets with a temperature near the triple point that occur in a saturated vapor of the same fluid, this work explores a range of collision topologies. Four droplet sizes, with a radius ranging from 30 to 120 molecule diameters, are simulated with a varying initial relative collision velocity, covering 36 cases in total. Due to the relatively large size of the droplets, this study aims to resolve the differences in the collision behavior between droplets on the micro- and on the macroscale. By analyzing various metrics of the impact, four distinct collision regimes are found: coalescence, stable collision, holes and shattering. Coalescence, observed at low Weber and Reynolds numbers, is the formation of a stable droplet without significant deformations of the merging objects. Stable collisions, characterized by the formation of one stable droplet with notable deformations during collision, occur within a Weber number range between 10 and 505. The holes regime is only observed for droplet radii greater than 30 molecule diameters and a Weber number between 505 to 750, while collision cases surpassing this Weber number fall into the shattering regime, resulting in the breakup into satellite structures.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"75 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937710","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":"Design of Polydopamine@iron Oxide-Coated Ammonium Perchlorate Core–Shell Composites for Enhancing the Combustion Performance of HTPB-Based Propellants","authors":"Yuchen Zhang, Baoyun Ye, Chengyuan Hua, Mianji Qiu, Yousheng Qiu, Chongwei An, Jingyu Wang","doi":"10.1021/acs.langmuir.4c04219","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04219","url":null,"abstract":"An ammonium perchlorate (AP) composite system with double-coating encapsulation based on the interfacial polymerization behavior of dopamine (DA) in Pickering emulsions was designed to enhance the combustion performance of HTPB-based propellants. The composite system proved highly effective in mitigating the agglomeration issues associated with iron oxide nanoparticles (Fe₂O₃ NPs) as catalysts, with the AP exhibiting superior performance compared to the composite comprising pure Fe₂O₃ NPs. The results of the thermal decomposition experiments showed that the HTD temperature of AP@PDA@Fe₂O₃ was reduced to 318.8 °C, accompanied by a 183.8% increase in heat release and an approximately 30.0% decrease in the activation energy. The combustion rate of AP@PDA@Fe₂O₃/HTPB was enhanced by approximately 3.0 times higher than that of AP/HTPB. Furthermore, experimental results on safety and surface hydrophobicity showed that the impact sensitivity of the composite AP increased by 28.6%, while the water contact angle was markedly elevated. The reason for the performance enhancement was the synergistic catalytic effect of PDA/Fe₂O₃ on AP and the dense double-coated structure. This study provided a new idea for the multilevel surface modification of other energy-containing materials.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"56 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935560","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":"Correction to “Insights into the Removal of Organic Contaminants by Co-CeO2 Nanocatalysts via CaSO3 Activation: Performance, Kinetic, and Mechanism”","authors":"Zhangli Li, Huibin Niu, Jiaying Yan, Yingping Huang, Xiang Liu, Di Huang","doi":"10.1021/acs.langmuir.4c05138","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c05138","url":null,"abstract":"The purpose of this Addition and Correction is to correct a spelling mistake in the title of the main article and the Supporting Information. “CaSO₃” should appear instead of “CaCO₃” in the title. The corrected spelling is reflected in the title of this Addition and Correction. The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.langmuir.4c05138. Chemical; analytical methods; Co-CeO₂ reusability test; DFT calculations; and physical characterizations and experimental spectra (PDF) Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html. This article has not yet been cited by other publications.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"13 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935559","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":"Recirculatory Solvotaxis of a Nematic Droplet on Water Surface Enabling Miniaturization","authors":"Vinod Babasaheb Vanarse, Siddharth Thakur, Dipankar Bandyopadhyay","doi":"10.1021/acs.langmuir.4c04647","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04647","url":null,"abstract":"Self-organized contact line instabilities (CLI) of a macroscopic liquid crystal (LC) droplet can be an ingenious pathway to generate a large collection of miniaturized LC drops. For example, when a larger drop of volatile solvent (e.g., hexane) is dispensed near a smaller LC drop resting on a soft and slippery surface of a nonsolvent (e.g., water), unique self-organized locomotion in the form of a twin vortex has been observed within the droplets. This phenomenon is driven by the rapid counter diffusion of hexane and LC between the two droplets, resulting in the formation of a pair of vortices within the droplets before instigating a CLI at the three-phase contact line (TPCL) of the LC droplet. Initially, the higher Laplace pressure inside the LC droplet (&lt;i&gt;P&lt;/i&gt;&lt;sub&gt;L,5CB&lt;/sub&gt;) due to a net pressure gradient, &lt;i&gt;P&lt;/i&gt;&lt;sub&gt;L,5CB&lt;/sub&gt; &gt; &lt;i&gt;P&lt;/i&gt;&lt;sub&gt;L,Hex&lt;/sub&gt;, drives the LC toward hexane. However, as the volatile solvent droplet shrinks due to rapid evaporation, a flow reversal happens owing to &lt;i&gt;P&lt;/i&gt;&lt;sub&gt;L,5CB&lt;/sub&gt; &lt; &lt;i&gt;P&lt;/i&gt;&lt;sub&gt;L,Hex&lt;/sub&gt;. Subsequently, the diffusion of hexane into the LC droplet and its subsequent evaporation manifest a periodic oscillatory CLI expansion and retraction at the TPCL, which in turn form periodic finger-like structures. Following this, the fingers with a higher aspect ratio break into an array of miniaturized satellite LC droplets undergoing Rayleigh–Plateau instability (RPI). The observed deviation in the normalized satellite droplet spacing&lt;i&gt;&lt;/i&gt;&lt;span style=\"color: inherit;\"&gt;&lt;/span&gt;&lt;span data-mathml='&lt;math xmlns=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"&gt;&lt;mi&gt;&amp;#x3BB;&lt;/mi&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;mi&gt;CB&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;&amp;#x223C;&lt;/mo&gt;&lt;mn&gt;3.15&lt;/mn&gt;&lt;msqrt&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msqrt&gt;&lt;mi&gt;&amp;#x3C0;&lt;/mi&gt;&lt;/math&gt;' role=\"presentation\" style=\"position: relative;\" tabindex=\"0\"&gt;&lt;nobr aria-hidden=\"true\"&gt;&lt;span style=\"width: 10.248em; display: inline-block;\"&gt;&lt;span style=\"display: inline-block; position: relative; width: 8.404em; height: 0px; font-size: 122%;\"&gt;&lt;span style=\"position: absolute; clip: rect(1.232em, 1008.4em, 2.615em, -999.997em); top: -2.2em; left: 0em;\"&gt;&lt;span&gt;&lt;span style=\"font-family: MathJax_Math-italic;\"&gt;λ&lt;/span&gt;&lt;span style=\"font-family: MathJax_Main;\"&gt;/&lt;/span&gt;&lt;span&gt;&lt;span style=\"display: inline-block; position: relative; width: 2.359em; height: 0px;\"&gt;&lt;span style=\"position: absolute; clip: rect(3.179em, 1000.77em, 4.152em, -999.997em); top: -3.993em; left: 0em;\"&gt;&lt;span style=\"font-family: MathJax_Math-italic;\"&gt;R&lt;/span&gt;&lt;span style=\"display: inline-block; width: 0px; height: 3.998em;\"&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=\"position: absolute; top: -3.84em; left: 0.771em;\"&gt;&lt;span&gt;&lt;span style=\"font-size: 70.7%; font-family: MathJax_Main;\"&gt;5&lt;/span&gt;&lt;span style=\"font-size: 70.7%; font-family: MathJax_Main; padding-left: 0.259em;\"&gt;CB&lt;","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"39 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937713","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":"On Diffusiophoresis of a Soft Particle with a Hydrophobic Inner Core: A Semianalytical Study","authors":"Partha Sarathi Majee, Hiroyuki Ohshima","doi":"10.1021/acs.langmuir.4c04525","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04525","url":null,"abstract":"The current study deals with a theoretical analysis of diffusiophoresis of a soft particle, consisting of a hydrophobic charged rigid core coated with an ion- and fluid-penetrable charged polymer layer suspending in an electrolyte medium in reaction to an applied concentration gradient. The inner core’s hydrophobicity is assumed to be characterized by a surface-charge-dependent slip length parameter. Based on a weak particle charge consideration, the governing equations describing the flow phenomena are solved theoretically to deduce a semianalytic general diffusiophoretic mobility expression applied to an arbitrary Debye layer thickness. A closed-form analytic solution is also obtained, which applies to a thin Debye length and low permeable porous layer. The impact of the charge-dependent wettability of the rigid core on the particle’s diffusiophoretic motion is analyzed. We found that the inner core’s hydrophobicity profoundly influences the particle mobility at a thicker Debye layer with a constant surface charge density when the chemiphoresis and electrophoresis components assist each other. At a fixed ζ-potential, the effect of the hydrophobic core is substantial for a thinner Debye length. In addition, with a critical selection of core and polymer layer charges, mobility reversal is demonstrated by modulating the salt concentration and slip length parameters.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"5 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935566","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":"Ti3C2Tx MXene Composite with Much Improved Stability for Superior Humidity Sensors","authors":"Longhui Dai, Huimin Yu, Yunkai Wang, Xuyang Zhang, Fang Xu, Xiaofang Pan, Jing-Ting Luo, Aihua Zhong","doi":"10.1021/acs.langmuir.4c04107","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04107","url":null,"abstract":"MXenes have attracted tremendous attention in electromagnetic interference shielding, energy storage, and gas and humidity detections because of their ultralarge surface area and abundant functional groups. However, their poor stability against hydration and oxidation makes them challenging for long-term storage and applications. Herein, we proposed and demonstrated a Ti₃C₂T_<i>x</i> MXene composite-based humidity sensor, of which the stability is pronouncedly enhanced by introducing an O₂ adsorption competitor of extracted bentonite (EB). All the results of TEM, XPS, and Raman spectroscopy show that the oxidation of the Ti₃C₂T_<i>x</i> MXene is significantly suppressed by the introduction of EB. Its excellent performance in humidity detection further confirms the effectiveness of EB in improving the stability. An ultrahigh response value of 6400% and an ultrafast response time of 1 s at 85% RH are observed, suggesting promising prospects for superior humidity detection of the Ti₃C₂T_<i>x</i> MXene composite. Furthermore, its feasibility for flexible humidity detection was also examined on a PET substrate, which exhibited high flexibility and excellent discrimination in speaking words.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"82 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935563","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":"Quantitative Estimation of Effective Brønsted Acid Sites of Silica-Supported H4SiW12O40 Heteropoly Acid for Adsorption of Various Molecules","authors":"Kodai Miyashita, Ryota Osuga, Shuhei Yasuda, Toshiyuki Yokoi, Shintaro Itagaki, Yasuhiro Hosogi, Junko N. Kondo","doi":"10.1021/acs.langmuir.4c04764","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04764","url":null,"abstract":"The amount of incorporation of linear alcohols and ethers in H₄SiW₁₂O₄₀·6H₂O (HSiW·6H₂O, 50 wt %) supported on silica (SiO₂) was estimated by a conventional volumetric method and infrared (IR) spectroscopy, and the state of involved molecules was elucidated. First, the attribution of the key IR band at 2200 cm^–1, which was observed for the water of crystallization of HSiW·6H₂O, to H₅O₂⁺ species (protons) was verified by coincident observation of thermogravimetric-differential thermal analysis, X-ray diffraction (XRD), and IR spectroscopy during thermal treatment in addition to the isotope exchange with D₂O. The 2200 cm^–1 band was gradually decreased in intensity by increasing the amount of adsorption of pyridine and was totally consumed at saturation, while the volumetric method provided the accurate number of included pyridine molecules. Thus, the decrease of the integrated intensity of the 2200 cm^–1 band was employed to evaluate the extent of interaction of linear alcohols and ethers with H₅O₂⁺ species in equilibrium and irreversible conditions at room temperature. Linear alcohols (C1–C5) consumed almost all protons in equilibrium and about 50% in evacuation at room temperature, while about a half of protons were interacted in equilibrium and a quarter in evacuation in the case of dimethyl and diethyl ethers. Knowing the number of molecules incorporated and the amount of H₅O₂⁺ species consumed, the ratio of interacted molecules and H₅O₂⁺ species was estimated as H₅O₂⁺:molecules = 1:2–3. XRD patterns indicated the copresence of molecule-incorporated and molecule-free domains under irreversible conditions. Therefore, the incorporated molecules were concentrated around the H₅O₂⁺ species in HSiW·6H₂O crystals. The state of absorbed molecules in HSiW·6H₂O crystals was presumed by IR spectra: the presence of Fermi resonance of the hydrogen-bonded OH stretching band of H₅O₂⁺ species with CH deformation bands of interacted molecules implied the equilibrium state of as-interacted molecules and protonated species (transition state) at room temperature.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"73 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935129","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":"Microscale Electrical Resistivity Measurements to Investigate Particle Distribution","authors":"Emre Baburoglu, Maureen H. Tang, Nicolas J. Alvarez","doi":"10.1021/acs.langmuir.4c03429","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c03429","url":null,"abstract":"The functional performance of a particulate thin film depends greatly on the particle distribution that forms during drying. In situ methods for monitoring the impact of different processing parameters on the distribution of particles currently require expensive and specialized equipment. This work addresses this gap by miniaturizing a geophysical prospecting method to thin-film applications. In this method, four-electrode resistivity measurements at variable probe spacing detect changes in the vertical particle concentration profile. A heuristic colloidal drying model describes the particle distribution during drying in terms of the relative effects of Brownian diffusion, sedimentation, and evaporation. For sedimentation- and evaporation-dominated drying, the film is modeled as two stratified layers of different concentrations. Solving this model simultaneously alongside Laplace’s equation for electrostatic resistance identifies the parameters necessary to distinguish between diffusion-, sedimentation-, and evaporation-dominated drying. For resistive particles in a conductive solvent, simulations predict that the normalized thickness of the top layer, δ_<i>t</i>/<i>H</i>₀, must exceed a critical value to distinguish between different drying regimes. The heuristic model results are validated theoretically by comparison to a physics-based drying model. Model predictions are experimentally validated by fabricating a custom microlithography four-line probe device and measuring the transient resistance of systems for which the drying mechanism is known. This work offers a low-cost and in situ method to identify drying mechanisms and extract physical parameters that better characterize the processing-structure–function relationships for many coatings.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"29 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935318","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":"Stability and Properties of Ultraviolet Filter Avobenzone under Its Diketo/Enol Tautomerization Induced by Molecular Encapsulation with β-Cyclodextrin","authors":"Chihiro Kuroda, Tomohiro Tsuchida, Chihiro Tsunoda, Megumi Minamide, Ryosuke Hiroshige, Satoru Goto","doi":"10.1021/acs.langmuir.4c04108","DOIUrl":"https://doi.org/10.1021/acs.langmuir.4c04108","url":null,"abstract":"Inclusion complexation of the sunscreen ingredient avobenzone (AVB) with β-cyclodextrin (β-CD) was investigated to improve its aqueous solubility and photostability; another ultraviolet (UV) filter, oxybenzone (OXB), and the phytochemical antioxidant curcumin (CUR) served as a comparison. In this study, the 1-octanol/water partition coefficients, acid dissociation constants, phase-solubility diagrams with β-CD, and ultraviolet–visible (UV–vis) spectral changes induced by UVA1 (365 nm) irradiation were evaluated. β-CD at concentrations 50–100 times that of AVB most effectively protected the photostability of AVB. Additionally, an UVA1-insensitive species with a diketo tautomer, which has an UVC-absorbing band and the potential to cause photodegradation, was stored in the inclusion complex. Acetonitrile–water mixtures at various volume ratios were screened to mimic the internal cavity of β-CD for the AVB tautomeric species using nuclear magnetic resonance (NMR) spectral integrals for the components. The results indicated that β-CD provides a hydrophobic environment similar to that of a 40–50% acetonitrile aqueous solution and enhances the photostability of AVB. However, excess β-CD induced a hyperchromic effect on the diketo tautomer. Aggregation of the AVB/β-CD inclusion complexes at β-CD concentrations of ≥2 mM enhances UVC band absorption. To avoid excess β-CD, a molar ratio of 50–100 of β-CD to AVB is recommended as the optimal composition. This study newly exhibited that the cavity of β-CD mitigates the reactivity of UVA1 toward AVB by inducing the diketo tautomer form of AVB within the cavity.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"18 1","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935624","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}