Yongyeol Park, Se Hun Lee, Dongpyo Hong, Ok Sung Jeon, Young Pyo Jeon, Yongbin Bang, Young Joon Yoo, Yuanzhe Piao, Sang Yoon Park
{"title":"Graphene oxide-mediated decoupling of structural and surface-chemical modification in sonochemical vanadate synthesis.","authors":"Yongyeol Park, Se Hun Lee, Dongpyo Hong, Ok Sung Jeon, Young Pyo Jeon, Yongbin Bang, Young Joon Yoo, Yuanzhe Piao, Sang Yoon Park","doi":"10.1016/j.ultsonch.2026.108146","DOIUrl":"https://doi.org/10.1016/j.ultsonch.2026.108146","url":null,"abstract":"<p><p>The effect of oxygen-functionalized graphene oxide (GO) introduced during sonochemical synthesis on the nanostructural growth, crystal structure, and surface chemistry of layered potassium vanadate was investigated. Two distinct modification regimes were identified depending on GO loading. Lower GO loadings primarily altered the crystal structure, which enhanced capacity mainly at low current densities without sustaining this advantage at high current densities. Higher GO loadings additionally modified the surface chemistry, which, combined with expanded interlayer spacing, increased capacity across all current densities and preserved high-rate capability. The vanadate synthesized with 10 wt% GO (denoted as GP10), in which both structural and surface-chemical modifications were observed, exhibited the best rate performance among the samples studied and maintained a high capacity of 251.9 mAh g<sup>-1</sup> after 1000 cycles at 10 A g<sup>-1</sup>, which was 1.6 times that of the GO-free potassium vanadate nanofibers (PVNF). At 20 A g<sup>-1</sup>, GP10 achieved an energy density of 152.8 Wh kg<sup>-1</sup> (twice that of PVNF) at a power density of 11,317 W kg<sup>-1</sup>. This study demonstrates that incorporating GO during synthesis enables the comprehensive engineering of layered vanadate through simultaneous modification of the crystal structure and surface chemistry toward high-performance cathodes for aqueous zinc-ion batteries (AZIBs).</p>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"135 ","pages":"108146"},"PeriodicalIF":10.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Bacterial pathogen-dependent responses to high-frequency ultrasound-based hurdle treatments","authors":"Irem Soyler, Jorge Gutierrez-Merino, Madeleine Bussemaker","doi":"10.1016/j.ultsonch.2026.108141","DOIUrl":"https://doi.org/10.1016/j.ultsonch.2026.108141","url":null,"abstract":"High-frequency ultrasound (HFUS) is a promising non-thermal technology for food decontamination, although its antimicrobial mechanisms and interactions with natural antimicrobials remain poorly characterised. This study evaluated HFUS at 760 kHz, alone and in combination with green tea extract (GTE), against a panel of Gram-positive and Gram-negative foodborne bacteria. Antimicrobial efficacy was assessed by viable counts, while cellular responses were characterised using flow cytometry (FC) with membrane potential and permeability probes and scanning electron microscopy (SEM). HFUS alone produced modest reductions in culturability, with Gram-negative bacteria generally showing greater susceptibility. Despite limited inactivation, FC revealed substantial membrane depolarisation and permeabilisation, particularly in <ce:italic>Salmonella enterica</ce:italic>, while SEM showed predominantly localised envelope alterations rather than extensive cell lysis. Combining HFUS with GTE produced species-dependent interactions, with synergy observed for <ce:italic>S. enterica</ce:italic> and <ce:italic>Proteus mirabilis</ce:italic> and antagonism for <ce:italic>P. aeruginosa</ce:italic>. Treatment sequence also influenced efficacy, with HFUS pre-treatment enhancing subsequent GTE activity in selected species. Differential plating of <ce:italic>Escherichia coli</ce:italic> and <ce:italic>Listeria innocua</ce:italic> further revealed substantial sublethal injury that was not fully reflected by conventional viable counts. Overall, HFUS at 760 kHz primarily induced heterogeneous, sublethal cellular injury rather than extensive lethality, but its combination with GTE enhanced antimicrobial efficacy in selected bacteria. These findings support HFUS as a potential component of hurdle preservation strategies while demonstrating that treatment design requires species-specific optimisation and complementary assessment of both culturability and cellular injury.","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"21 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2026-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149358761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kaneez Fatima, Quraazah Akeemu Amin, Towseef Ahmad Wani, Syed Zameer Hussain, Sajad Mohammad Wani, Shahnaz Parveen, Tashooq Ahmad Bhat, Huraiya Habib, Sajad Ali
{"title":"Acoustic cavitation-mediated ultrasound-assisted extraction enhances recovery of antioxidant and antidiabetic phytochemicals from Tanacetum gracile: Stabilization through alginate-whey protein microencapsulation.","authors":"Kaneez Fatima, Quraazah Akeemu Amin, Towseef Ahmad Wani, Syed Zameer Hussain, Sajad Mohammad Wani, Shahnaz Parveen, Tashooq Ahmad Bhat, Huraiya Habib, Sajad Ali","doi":"10.1016/j.ultsonch.2026.108116","DOIUrl":"https://doi.org/10.1016/j.ultsonch.2026.108116","url":null,"abstract":"<p><p>Ultrasound-assisted extraction (UAE) offers a rapid process-intensification approach for recovering plant-derived bioactive compounds, while subsequent microencapsulation may improve their post-extraction stability. This study investigated the recovery and stabilization of antioxidant and antidiabetic phytochemicals from Tanacetum gracile using UAE followed by alginate-whey protein microencapsulation. Ultrasonic amplitude (40-80%) and extraction time (20-60 min) were evaluated under fixed extraction conditions of 100% ethanol, 1:10 solid-to-solvent ratio, 50-60 kHz frequency, and 30 ± 2 °C. The best-performing amplitude-time combination within the investigated experimental domain was identified based on extraction yield, total phenolic content (TPC), total flavonoid content (TFC), and antioxidant activity. The 80% amplitude-20 min treatment produced the highest TPC (138.98 mg GAE g<sup>-1</sup>), TFC (32.05 mg QE g<sup>-1</sup>), DPPH inhibition (74.87%), ABTS scavenging activity (97.56%), and FRAP (571.59 μmol TEAC g<sup>-1</sup>), whereas maximum crude extraction yield (28.30%) occurred at 80% amplitude-60 min. Estimated energy input increased from 240 to 1440 kJ across the experimental conditions; prolonged high-amplitude treatment increased extract yield only marginally while markedly reducing antioxidant responses. GC-MS profiling of the selected extract revealed diverse metabolites, including monoterpenes, phenolic derivatives, flavonoids, sesquiterpenes, and fatty acids. The optimized extract was subsequently encapsulated using sodium alginate, whey protein isolate, and their 50:50 combination. The alginate-whey protein matrix provided the highest retention of TPC (139.86 mg GAE g<sup>-1</sup>), TFC (32.35 mg QE g<sup>-1</sup>), DPPH activity (71.51%), and FRAP (570.48 μmol TEAC g<sup>-1</sup>), and exhibited the strongest in vitro α-amylase (79.56%) and α-glucosidase (83.45%) inhibition. Overall, the integrated UAE-microencapsulation strategy provides a laboratory-scale proof of concept for recovering and stabilizing T. gracile phytochemicals as potential functional-food ingredients. Further studies are required to establish food-matrix compatibility, gastrointestinal bioaccessibility, storage kinetics, safety, and scale-up feasibility.</p>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"135 ","pages":"108116"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-22DOI: 10.1016/j.ultsonch.2026.108130
Weiting Wang, Joydip Mondal, Yongbin Han, Yang Tao, Yue Wu
{"title":"Structural modification of soybean β-conglycinin by low/medium frequency ultrasound: impacts on oil-water interface adsorption and stability","authors":"Weiting Wang, Joydip Mondal, Yongbin Han, Yang Tao, Yue Wu","doi":"10.1016/j.ultsonch.2026.108130","DOIUrl":"10.1016/j.ultsonch.2026.108130","url":null,"abstract":"<div><div>This study investigated the effects of ultrasound treatments at different frequencies (20 and 207 kHz) and power densities (65 and 130 W/L) on the structure and interfacial properties of <em>β</em>-conglycinin in soybean. Ultrasound-induced cavitation effectively disrupted noncovalent interactions within proteins, with the effect most pronounced at 20 kHz and 130 W/L. SDS-PAGE profile indicated that ultrasound treatment did not cleave peptide bonds and disulfide bonds, suggesting that the overall structural integrity was preserved. Amino acid analysis further indicated changes in the detected amino acid concentrations after acid hydrolysis, while the primary structure of <em>β</em>-conglycinin was not substantially altered. Spectroscopic analyses revealed conformational rearrangements, including increased <em>α</em>-helix content, reduced <em>β</em>-sheet content, and altered tertiary structures. Specifically, 20 kHz tended to promote aggregate dissociation and moderate unfolding, whereas 207 kHz more readily induced local rearrangements and enhanced quenching. Meanwhile, the increased zeta potential and reduced particle size facilitated faster protein diffusion and adsorption at the oil–water interface, while the increased contact angle indicated enhanced conformational flexibility and interfacial adaptability. Dynamic interfacial tension measurements further confirmed that these changes favored the development of a stable interfacial film. Molecular dynamics simulations corroborated these findings, showing that 20 kHz ultrasound more markedly altered protein flexibility, global conformation, and hydrophilic-hydrophobic characteristics, thereby deepening mechanistic understanding at the molecular level. These findings provide a theoretical foundation for the application of ultrasound as a sustainable and efficient physical modification technique to enhance the functional properties of plant proteins.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108130"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149232785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-27DOI: 10.1016/j.ultsonch.2026.108132
Zahoor Ahmed, Muhammad Faisal Manzoor, Umar Farooq, Yibin Zhou, Abderrahmane Aït-Kaddour, Tao Sheng, Chen Chen, Rana Muhammad Aadil, Marwa Ezz El-Din Ibrahim
{"title":"Ultrasound-assisted formation of red rice bran fiber-anthocyanin complexes: Improved bioaccessibility and color stability","authors":"Zahoor Ahmed, Muhammad Faisal Manzoor, Umar Farooq, Yibin Zhou, Abderrahmane Aït-Kaddour, Tao Sheng, Chen Chen, Rana Muhammad Aadil, Marwa Ezz El-Din Ibrahim","doi":"10.1016/j.ultsonch.2026.108132","DOIUrl":"10.1016/j.ultsonch.2026.108132","url":null,"abstract":"<div><div>This study investigates the interactive mechanisms between ultrasound-treated red rice bran dietary fiber (URBDF) and anthocyanins to improve their physicochemical stability, bioaccessibility, and structural integrity via ultrasound treatment (300 W, 50 °C, liquid-to-solid ratio 30:1, 40 min). Ultrasound treatment increased the fiber’s porosity and specific surface area, which significantly enhanced its adsorption capacity toward anthocyanins (42.54 ± 0.87 mg/g). Optimal adsorption conditions (pH 5, 37 °C, 95 min, anthocyanin concentration 3 mg/mL) yielded stable URBDF + RBA complexes with improved functional performance, as proved by spectroscopic and microscopic analyses. The hydrogen bonding and hydrophobic interactions were the dominant non-covalent forces mediating URBDF + RBA association and interactions effectively, which inhibited anthocyanin degradation and crystallization, resulting in markedly enhanced thermal and environmental stability. The anthocyanin retention up to 94.3 % under stress conditions induced structural modification of ultrasound treatment, reduced the particle size and increased the surface roughness and hydrophilicity of the fiber. The results on microstructure, rheological properties, water-holding, oil-binding, swelling capacities, and simulated gastrointestinal digestion demonstrated that URBDF binding substantially improved antioxidant activity and bioaccessibility as compared to untreated samples. Cell experiments showed that RBDF, URBDF, RBDF + anthocyanin and URBDF + anthocyanin had different degrees of proliferative effects on L-02 and RAW264.7. This work provides mechanistic insight into ultrasound-assisted red rice bran by-products and dietary fiber modification as a sustainable strategy for stabilizing anthocyanins. The findings establish a foundation for developing novel fiber anthocyanin complexes with improved stability and functionality for applications in natural systems, functional foods and nutraceuticals.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108132"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149274925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-29DOI: 10.1016/j.ultsonch.2026.108142
Subramaniam Chidambaranathapillai, Subhrajit Swain, Vivek V. Ranade, Tom Van Gerven, Maela Manzoli, Giancarlo Cravotto
{"title":"Ultrasound-assisted antisolvent crystallisation of trans-chalcone","authors":"Subramaniam Chidambaranathapillai, Subhrajit Swain, Vivek V. Ranade, Tom Van Gerven, Maela Manzoli, Giancarlo Cravotto","doi":"10.1016/j.ultsonch.2026.108142","DOIUrl":"10.1016/j.ultsonch.2026.108142","url":null,"abstract":"<div><div>Antisolvent crystallisation of <em>trans</em>-chalcone was investigated under both silent and ultrasound (US)-assisted conditions. Solubility, metastable zone width (MSZW), crystal yield, crystal structure, morphology, and particle size and shape distribution were evaluated. The solubility of <em>trans</em>-chalcone at 30 °C decreased as the water mass fraction increased and was correlated using the Jouyban-Acree model. MSZW increased with increasing antisolvent addition rate. Under silent conditions, crystal yield decreased with increasing temperature. Therefore, US-assisted experiments were performed at 30 °C. US was applied after the cloud point to examine its post-nucleation influence on recovery and crystal attributes. The recovery efficiency relative to the maximum attainable yield increased from 71% under silent conditions to 86% at a nominal US power of 30 W, then decreased at higher US powers. PXRD patterns showed no evidence of a major structural transformation, although relative peak intensities varied with US power. The average crystallite size decreased from 44.8 nm under silent conditions to 29.8 nm at 20 W. FESEM images indicated plate-like crystals with US-associated surface irregularities (pits), while image-based particle size and shape analysis (using SOPAT) showed only limited size reduction and negligible change in aspect ratio. These results suggest that post-nucleation US can be used to selectively improve crystal recovery and modify crystal attributes through an optimal choice of operating conditions.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108142"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149316923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-19DOI: 10.1016/j.ultsonch.2026.108125
Zhenxiang Ji, Zhetao Shangguan, Jie Jin, Ruoyan Yang, Wei Li, Tianyi Yan, Dingjie Suo
{"title":"Numerical investigation of cavitation and translational dynamics of 3D bubble clusters in viscoelastic tissues","authors":"Zhenxiang Ji, Zhetao Shangguan, Jie Jin, Ruoyan Yang, Wei Li, Tianyi Yan, Dingjie Suo","doi":"10.1016/j.ultsonch.2026.108125","DOIUrl":"10.1016/j.ultsonch.2026.108125","url":null,"abstract":"<div><div>The three-dimensional organization of bubble clusters in viscoelastic tissues plays a critical role in regulating collective cavitation and translational dynamics under ultrasound excitation. To investigate how bubble topology, spatial position, and medium viscoelasticity regulate multi-bubble cavitation, a fully coupled three-dimensional framework is developed by integrating the Gilmore–Akulichev–Jeffreys model with the Peng–Robinson equation of state and an extended Doinikov translational model. Results indicate that the proposed model could describe nonlinear radial oscillation, thermodynamic response, bubble-bubble interaction, and translational motion of bubble clusters in different spatial configurations. Benchmark comparisons with representative bubble dynamics models confirm the consistency of proposed framework; compared with an isolated bubble, the three-dimensional cluster shows topology dependent collective cavitation suppression of the target-bubble response, as reflected by reduced bubble expansion, internal temperature, pressure, radial stress, and collapse strength. Under the initial-radius distribution, acoustic conditions, and material parameters examined, a transition occurs near N=15–18: high-expansion and strong-collapse responses are generally suppressed, although localized late-stage thermodynamic peaks may persist. Spatial translation further regulates cavitation activity, and an off-center position enhances the phase matching between bubble volume oscillation and the primary Bjerknes force, resulting in larger translational displacement. Parameter sweeps show that elasticity mainly shifts the collective resonance and may enhance delayed collapse, whereas viscosity strongly damps bubble dynamics and thermodynamic compression. Within the examined range, viscosities above approximately 15 <span><math><mrow><mi>mPa</mi><mo>·</mo><mi>s</mi></mrow></math></span> strongly attenuate inertial cavitation. These findings provide theoretical guidance for controlling bubble-mediated cavitation and translational effects in ultrasound-based applications.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108125"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149232490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-26DOI: 10.1016/j.ultsonch.2026.108138
Ming Xu, Haijun Zhang, Martin Rudolph
{"title":"Dodecylamine-promoted persistence of ultrasonication-generated microbubbles and its implications for quartz flotation","authors":"Ming Xu, Haijun Zhang, Martin Rudolph","doi":"10.1016/j.ultsonch.2026.108138","DOIUrl":"10.1016/j.ultsonch.2026.108138","url":null,"abstract":"<div><div>Dodecylamine (DDA), a cationic surfactant widely used in quartz flotation, can promote microbubble formation during ultrasonication; however, these ultrasonication-generated (<em>UG</em>) microbubbles may rapidly dissolve once the ultrasonic field is removed. This study hypothesizes that combining DDA with air oversaturation can markedly suppress post-ultrasonication microbubble dissolution and thereby enhance quartz flotation. <em>UG</em> bulk and surface microbubbles were characterized using dissolved-air measurements and optical imaging, while surface tension and contact angle measurements were used to elucidate the role of DDA. Flotation performance was evaluated using bubble pick-up and micro-flotation tests. DDA markedly increases the population of persistent <em>UG</em> microbubbles under air-oversaturated conditions, whereas no clear DDA-induced increase is observed under non-oversaturated conditions. This behavior is consistent with the coupled effects of air oversaturation and the DDA-induced reduction in gas–liquid interfacial tension, which together enhance the diffusive stability of microbubbles. The unexpectedly rapid decrease in bubble contact angle following bubble-solid contact in DDA solution suggests possible interfacial redistribution of DDA from the solid surface to the gas–liquid interface, which may accelerate the local reduction in gas–liquid interfacial tension. The resulting larger population of persistent microbubbles markedly enhances quartz-particle attachment to carrier bubbles and improves flotation recovery, highlighting the coupled roles of air oversaturation and surfactant adsorption in ultrasound-assisted flotation.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108138"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149274639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ultrasonics SonochemistryPub Date : 2026-11-01Epub Date: 2026-10-22DOI: 10.1016/j.ultsonch.2026.108128
Zhiliu Liu, Kechun Wang, Xiaoqing Zheng, Xi Zhao, Yidan Jia, Yan Wang, Beibei Xiang, Lijie Wu, Xiaoxia Li
{"title":"Natural deep eutectic solvent ultrasound extraction and imprinting recognition for sustainable harvesting of flavonoid aglycones from safflower: Experimental and multi-scale simulations","authors":"Zhiliu Liu, Kechun Wang, Xiaoqing Zheng, Xi Zhao, Yidan Jia, Yan Wang, Beibei Xiang, Lijie Wu, Xiaoxia Li","doi":"10.1016/j.ultsonch.2026.108128","DOIUrl":"10.1016/j.ultsonch.2026.108128","url":null,"abstract":"<div><div>Flavonoid aglycones derived from safflower are valuable antioxidants, however, conventional extraction and separation methods rely on large volumes of organic solvents and suffer from poor selectivity. Therefore, this study developed a new integrated strategy that combines ultrasound-assisted natural deep eutectic solvent (NADES) green extraction with molecularly imprinted polymer specific separation, achieving enrichment and specific separation of flavonoid aglycones in safflower. A choline chloride-based NADES was screened as the optimal extractant under ultrasonic assistance (40 kHz, 100 W), with the extraction yield of flavonoid aglycones from safflower reaching as high as 5.37 mg/g. Acoustic cavitation-bubble oscillation, growth, and implosive collapse-generates shear forces, micro-jets, and turbulence that overcome the high viscosity of NADES, facilitating solvent penetration and mass transfer. Density functional theory (DFT) and molecular dynamics (MD) simulations revealed hydrogen bonding and van der Waals interactions as the primary driving forces governing extraction. Guided by DFT-predicted template-to-monomer ratios, a surface molecularly imprinted polymer (SMIP) with specific selectivity for flavonoid aglycones was fabricated on MOF SU-102, exploiting its large surface area and mesoporous structure to overcome the low capacity of traditional MIPs. The resulting SMIP exhibited an adsorption capacity as high as 44.639 mg/g and a maximum imprinting factor of 1.80. Machine learning (ML) was employed to optimize adsorption conditions, reducing experimental effort and cost. The NADES extract was processed through a SMIP-packed syringe-based SPE cartridge, which effectively eliminated interference from complex matrices and efficiently enriched flavonoid aglycones, followed by HPLC detection. The method achieved excellent precision (RSD = 0.318%) and maintained > 90% recovery after seven adsorption–desorption cycles. This NADES-SMIP-SPE platform offers a green, selective, and reusable route for safflower valorization and isolation of bioactive compounds from complex plant matrices. In addition, the green NADES and recyclable, highly selective SMIP can help reduce energy consumption and costs in the industrial separation of plant active ingredients, showing promising potential for scalable and industrial application.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"134 ","pages":"Article 108128"},"PeriodicalIF":10.2,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149232787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}