The Royal Society of Chemistry最新文献

{"title":"Multicomponent adsorption of heavy metals: competitive interaction and critical evaluation of reusability of magnetic activated carbon.","authors":"Gabriela A Nogueira, Altair B Moreira, Odair P Ferreira, Márcia C Bisinoti","doi":"10.1039/d6ra07517g","DOIUrl":"https://doi.org/10.1039/d6ra07517g","url":null,"abstract":"<p><p>Magnetic activated carbons (MACs) derived from biomass have demonstrated considerable potential as a water treatment solution for the removal of heavy metals. In this study, sugarcane bagasse-derived MACs were produced by hydrothermal carbonization and subsequently thermochemically activated with KOH prior to application. Adsorption experiments were conducted using single- and multicomponent systems. The adsorption capacities were lower for the multicomponent systems due to interactions among heavy metals. Isotherm studies revealed an initial saturation of adsorption sites with Pb(ii), while Cd(ii) and Ni(ii) continued adsorbing at higher concentrations, resulting in adsorption capacities in the order of Ni(ii) > Cd(ii) > Pb(ii). Kinetic studies demonstrated that the pseudo-first order and intraparticle diffusion-chemisorption models best described the adsorption behavior, indicating an adsorption process controlled by multiple mechanisms. The equilibrium data was best fitted by the Sips isotherm model, indicating adsorption on energetically heterogeneous active sites characterized by Freundlich-like behavior at lower concentrations and progressive Langmuir-like saturation at higher metal concentrations. Optimal adsorption capacities were achieved at pH 5.0 with a dosage of 0.50 g L^-1 and an equilibrium time of 30 min (0.79, 1.06, and 1.45 mmol g^-1 for Pb(ii), Cd(ii), and Ni(ii), respectively). Thermodynamic parameters confirmed the spontaneous nature of the adsorption, which was exothermic for Pb(ii) and endothermic for Cd(ii) and Ni(ii). The material was recycled for three cycles before beginning to lose its magnetism. These results demonstrate the potential of this magnetic activated carbon as an efficient and sustainable multifunctional adsorbent for heavy metal removal.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13741478/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of radicalization in the antioxidant and phototoxic properties of curcuminoids.","authors":"Giovanna Bruno, Maria Vittoria Rossi, Federico Vavassori, Angelo Maspero, Elisa Terzaghi, Damiano Monticelli, Andrea Penoni, Massimo Mella, Luca Nardo","doi":"10.1039/d6ra07998a","DOIUrl":"https://doi.org/10.1039/d6ra07998a","url":null,"abstract":"<p><p>Curcumin exhibits antioxidant properties as well as phototoxic potential. Formation of curcumin radicals could be invoked to explain both features. In this work we present a systematic computational study on the tendency of curcumin to form radicals upon photosensitization to its excited singlet state. Concomitantly, experimental evidence of photoinduced curcumin radical production is provided through LC-HRMS and UV-visible absorption spectroscopy studies exploiting the radical-targeting spin-trap TEMPO. Because curcuminoids undergo extensive intramolecular hydrogen bonding, we investigate the role of hydrogen bonding patterns in fostering radical formation. Namely, we assess by TR-DFT calculations the differential proneness to radicalize through H-atom abstraction in correspondence of the enol and phenyl hydroxyl groups of curcumin and three substituted curcuminoids. The latter were chosen either to selectively prevent radicalization of each of the three hydroxyl moieties under quest or to hinder the formation of the H-bonds in which these moieties are involved in the parent compound. A mechanism potentially able to rationalize previous and current experimental results is, eventually, proposed, basing on the natural S₁ → T₁ intersystem crossing of photoexcited carbonyl groups, the T₁ state being able to extract hydrogen atoms to form allyl-type radicals. These findings promise to open new perspectives towards full exploitation of curcuminoids photobiological activity.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13741483/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of targets for normalization of viral pathogen concentrations in building dust.","authors":"Jon C King, Austin Shamblin, Devin North, Calissa Carlisle, Kien A Vu, Kyle Bibby, Karen C Dannemiller","doi":"10.1039/d6em00345a","DOIUrl":"10.1039/d6em00345a","url":null,"abstract":"<p><p>Building dust is potentially an important public health tool for monitoring human pathogens because it contains genetic material from pathogens. However, building dust is heterogeneous and presents technical challenges for environmental pathogen surveillance. To effectively use pathogen measurements in building dust for environmental surveillance, normalization procedures that account for human contribution to dust may be necessary and could help account for variability in occupancy and temporal resolution. Our analysis investigates potential indicators of human emission that could be used to normalize data on concentration of pathogens in dust. Ninety-nine vacuum dust samples were collected from 33 buildings and concentrations were measured for three emission indicators (<i>i.e.</i>, human cytochrome B gene, <i>Carjivirus communis</i> (previously crAssphage), and pepper mild mottle virus) and two respiratory pathogens (<i>i.e.</i> SARS-CoV-2 and influenza A virus). All of these were detected in ≥91% of the samples, with the exception of influenza A virus (73%). Most pairings of indicators (nine of 10) showed a weak to moderate positive correlation with one another (Kendall's <i>τ</i> ≤ 0.28). Correlations between occupancy and emission indicators and respiratory pathogens were weak (Kendall's <i>τ</i> < |0.15|) and non-significant (<i>p</i> > 0.1). Among all potential markers, MT-CYB was most promising, with detection in 96% of the samples, higher concentration than others, and stronger correlation with other potential measures of occupancy.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13742303/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"C-C bonded azole architectures: molecular design and structure-property relationships in energetic materials.","authors":"Abhishek Kumar Yadav, ManojKumar Jujam, Sagar Nehe, Sonali Kukreja, Srinivas Dharavath, Jean'ne M Shreeve","doi":"10.1039/d6mh01967f","DOIUrl":"https://doi.org/10.1039/d6mh01967f","url":null,"abstract":"<p><p>Carbon-carbon (C-C) bonded azoles represent an important and rapidly expanding class of nitrogen-rich heterocyclic compounds with significant relevance to energetic and functional materials. Azole rings, comprising five-membered heterocycles containing nitrogen, oxygen, or sulfur atoms, offer versatile molecular scaffolds for the development of high-energy-density materials (HEDMs). Direct C-C linkage between azole units provides a robust structural framework while enabling modulation of molecular geometry, electronic characteristics, and physicochemical properties. These structural features can strongly influence key material parameters, including density, heat of formation, thermal stability, and sensitivity. In recent years, a diverse range of symmetrical and unsymmetrical C-C-bonded azole architectures has been reported, incorporating heterocycles such as pyrazoles, triazoles, tetrazoles, oxadiazoles, furoxans, and thiadiazoles. Symmetrical systems can facilitate structural regularity and efficient crystal packing, whereas unsymmetrical azole hybrids provide greater molecular diversity and opportunities for tuning properties through the combination of different heterocyclic units. Despite the rapid expansion of this research area, a comprehensive analysis of the structural features and property relationships governing C-C bonded azole systems remains lacking. This review presents a systematic and critical assessment of the synthesis, structural diversity, and physicochemical and energetic properties of C-C bonded azole architectures, organized according to symmetrical and unsymmetrical systems. Particular emphasis is placed on correlating molecular connectivity, substitution patterns, heterocycle combinations, and crystal structures with density, energetic performance, thermal stability, and sensitivity. By identifying emerging structure-property relationships and the factors governing the balance between energy and stability, this review provides molecular design principles for the development of high-performance and safer energetic materials.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":11.4,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correlating the distribution of site energies, activation energies and saddle point energies in the energy landscape of a lithium borate glass.","authors":"Mohammad Ali Badragheh, Michael Vogel, Martin Schäfer, Karl-Michael Weitzel","doi":"10.1039/d6cp02822e","DOIUrl":"https://doi.org/10.1039/d6cp02822e","url":null,"abstract":"<p><p>Long range transport of ions in a solid electrolyte is subject to the potential energy landscape in which local hopping of ions occurs. Local hopping occurs between neighboring sites (energy minima). It involves passing a local saddle point implying the concept of local activation energy. Here, we elaborate on a direct comparison of the populated part of a site energy distribution (PSED) derived from CAIT with a distribution of activation energies <i>g</i>(<i>E</i>_a) derived from NMR. This provides information on the relevant distribution of saddle points (SPD).</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2D/3D-QSAR-guided design of novel 1,2,4-triazole derivatives with predicted enhanced antimicrobial activity.","authors":"Nataliya Korol, Oksana Mulesa, Olesia Symkanych, Mykhailo Slyvka","doi":"10.1039/d6ra03272a","DOIUrl":"https://doi.org/10.1039/d6ra03272a","url":null,"abstract":"<p><p>The present study demonstrates that the integration of structural descriptors, quantum-chemical parameters, regression modelling, and 3D contour map analysis within a hybrid QSAR framework represents an effective strategy for the rational design of bioactive 1,2,4-triazole derivatives with improved predicted antimicrobial properties. The work may also be regarded as a practical roadmap for further research on 1,2,4-triazole-3-thiols. Our dataset comprised previously synthesised 1,2,4-triazoles that had already shown broad-spectrum antimicrobial activity, thereby ensuring a consistent structural core and reliable biological annotations. Structural, quantum-chemical, hybrid, and 3D-QSAR models were developed using structural and DFT-derived descriptors and were assessed by cross-validation, external validation, Y-randomization, and applicability-domain analysis. The best-performing model (hybrid QSAR; <i>n</i> = 28) achieved <i>R</i> ² = 0.731, adjusted <i>R</i> ² = 0.669, <i>Q</i> ² = 0.621 (internal, PRESS-based), and mean <i>Q</i> _ext ² = 0.43 (100-repeat random-subsampling external validation). Despite its compact size and structural homogeneity, the dataset enabled transparent mechanistic interpretation and identified the difluoromethyl substituent at the C-5 position of the triazole ring, together with avoidance of naphthalimide-type fragments, as the statistically robust structural determinants of activity (<i>p</i> = 0.001 and <i>p</i> = 0.022 respectively). A library of 20 CHF₂-bearing candidates (D1-D20) was designed on this basis; fine-grained ranking among them is presented as an exploratory tiebreaker only, since it rests on electronic descriptors that were not statistically significant. These predictions remain to be validated experimentally and are intended to guide future synthesis and biological testing.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13742251/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative evaluation of edible <i>Bifidobacterium</i> species in repairing 5-fluorouracil induced intestinal microenvironment damage.","authors":"Lei Sun, Zongyuan Xin, Junjie Zong, Peijun Tian, Linlin Wang, Qixiao Zhai, Jianxin Zhao, Wei Chen, Gang Wang, Xuhua Mao","doi":"10.1039/d6fo04387a","DOIUrl":"https://doi.org/10.1039/d6fo04387a","url":null,"abstract":"<p><p>Chemotherapy-induced disruption of the intestinal microenvironment severely compromises both the quality of life and clinical prognosis of cancer patients. Despite the potential of edible <i>Bifidobacterium</i> to alleviate chemotherapy-associated intestinal damage, substantial inter-species comparisons remain to be clarified to support the rational selection of probiotic candidates. In this study, a 5-fluorouracil (5-FU)-induced mouse model of intestinal damage was established to comparatively evaluate the effects of six edible <i>Bifidobacterium</i> species. Our results revealed distinct responses in the protective efficacy of <i>Bifidobacterium</i> against 5-FU-induced microenvironmental damage. Notably, intervention with <i>Bifidobacterium longum</i> subsp. <i>longum</i> (BLL) attenuated 5-FU-induced weight loss and reductions in food intake, while also alleviating diarrhea. BLL supplementation was associated with improved intestinal barrier-related gene expression, reduced inflammatory responses in colonic tissues, and altered gut microbiota composition. These protective effects were accompanied by shifts in the relative abundance of specific bacterial taxa, including <i>Enterococcus</i>, <i>Ruminococcaceae UCG_014</i>, and <i>Ruminococcus 2</i>, as well as changes in cholic acid and deoxycholic acid levels. In contrast, <i>B. bifidum</i> and <i>B. adolescentis</i> supplementation was associated with lower endpoint survival and less favorable intestinal outcomes. Further experiments using representative mucin-utilizing bacteria indicated that mucin-utilization capacity alone may not fully explain the differential responses observed among bacterial interventions. These findings provide insights into the rational selection of <i>Bifidobacterium</i> species for future probiotic development targeting chemotherapy-associated intestinal injury.</p>","PeriodicalId":77,"journal":{"name":"Food & Function","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: Smartphone-assisted optical quantification of d-penicillamine in human plasma sample using toluidine blue as efficient chromogenic probe: introducing a novel portable device toward therapeutic drug monitoring (TDM).","authors":"Fatemeh Nami, Farnaz Bahavarnia, Mohammad Hasanzadeh, Nasrin Shadjou","doi":"10.1039/d6ra90163h","DOIUrl":"https://doi.org/10.1039/d6ra90163h","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1039/D6RA07917B.].</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13741877/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Defect-engineered N/Te-doped graphene for lithium adsorption and voltage behavior: a first-principles study.","authors":"Sarthak Uprety, Sanyog Pathak, Khagendra Tripathi, Madhav Prasad Ghimire","doi":"10.1039/d6ra07906g","DOIUrl":"https://doi.org/10.1039/d6ra07906g","url":null,"abstract":"<p><p>First-principles density functional theory was used to study lithium adsorption on vacancy-defected graphene doped with nitrogen (N) and tellurium (Te), in view of lithium-ion battery anodes. Thirteen configurations, from pristine and monovacancy to mono-, bi-, tri-doped and co-doped systems, were analyzed for adsorption, electronic structure, and open-circuit voltages (OCVs). The systems with voltages in or near the 0.1-1.0 V range favoured for anodes were then taken to the lowest-energy dopant arrangement and lithium adsorption site found in a configurational search. Pristine and lightly nitrogen-doped graphene bind lithium only weakly, with incomplete transfer of the lithium 2 s electron, and give negative voltages. Heavier doping or a vacancy switches the interaction to chemisorption with near-complete ionization, and the strength of this chemisorption sets the OCV. The bare monovacancy, which adopts a reconstructed 5|9 structure, binds lithium with an OCV of 1.10 V, just above the 0.1-1.0 V range; tellurium decoration brings the voltage into this range: G@2Te-Li (0.48 V), G@3Te-Li (0.69 V) and the Te-rich co-doped G@2Te@1N-Li (0.95 V) are held by a mix of van der Waals and ionic anchoring, revealed by non-covalent interaction analysis. Heavy pyridinic nitrogen doping (G@3N-Li) opens a direct 0.41 eV gap and binds lithium very strongly (<i>E</i> _ads = -4.89 eV, OCV = 2.97 V), whereas co-doped systems with a single Te atom or two N atoms remain outside the range. Within the single-lithium, dilute limit considered here, tellurium-decorated vacancies therefore offer the most balanced lithium binding among the configurations examined.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13741481/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"β-FeOOH mediated heavy indium doping to release the tunnel space in α-MnO₂.","authors":"Hongmei Zhao, Song Li, Jing Wang, Wai-Yeung Wong, Pengfei Liu, Jing Li, Junjie He","doi":"10.1039/d6ra07481b","DOIUrl":"https://doi.org/10.1039/d6ra07481b","url":null,"abstract":"<p><p>Alpha manganese dioxide (α-MnO₂) has shown promising applications in energy storage, electrocatalysis, ion adsorption/separation due to its unique tunnel structure. In the preparation of α-MnO₂, the potassium ion template is important for inducing the formation of the tunnels, but it leaves a large amount of potassium ions inside the final α-MnO₂ tunnel because of the strong interaction between potassium ion and the inner wall of MnO₂ tunnels. The potassium ion not only occupies and wastes the space of the tunnel, but also hinders the transport of the ions in the tunnels. Here, with the assistance of iron, indium is introduced into α-MnO₂. The ICP-MS results confirmed that only 0.31% of In ions is doped in α-MnO₂ without Fe and the content of In is significantly increased to 0.81% when Fe is added as an auxiliary species. Theoretical calculation reveals the binding energy between Fe-In co-doped α-MnO₂ and potassium ions is significantly decreased. Moreover, the conductivity is increased from 0.177 µS cm^-1 to 1.55 µS cm^-1. Based on these improvements, the FeInMnO₂ cathode was fabricated and presented excellent charge storage performance in zinc ion battery.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" ","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13741153/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149369717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}