Pub Date : 2026-04-01Epub Date: 2026-02-10DOI: 10.1007/s00216-026-06325-4
Lucas J de Carvalho, Silvia Regina Pinheiro Lopes, Karine Ecard Cesar, Douglas S A Chaves, Lívia C R M da Frota, Neide Mara de Menezes Epifanio, Fernanda Gadini Finelli, Bruno C Garrido
Reliable and traceable quantification of cannabinoids is essential for forensic, regulatory, and quality control applications involving cannabis-derived products. However, the limited availability of certified reference materials (CRMs), particularly for minor cannabinoids such as cannabinol (CBN), remains a major analytical challenge. In this work, an integrated analytical and preparative strategy is presented for the production and characterization of Δ9-tetrahydrocannabinol (Δ9-THC) and CBN CRM candidates. Quantification of cannabinoids was performed by 1H quantitative NMR using the PULCON method, providing traceable mass fraction values with well-defined uncertainties. To overcome the low natural abundance of CBN, a simple iodine-mediated oxidative conversion of Δ9-THC to CBN was developed directly in cannabis extracts, enabling substantial enrichment of CBN and facilitating its subsequent isolation. The impact of this strategy was demonstrated by a more than one order of magnitude increase in isolated CBN yields compared to direct plant-based extraction. The feasibility of producing cannabinoid and plant-based cannabis CRMs was evaluated through homogeneity and transport stability studies conducted within a metrological framework. Overall, this work establishes a practical and metrologically sound framework to produce cannabinoid and plant-based cannabis reference materials, supporting reliable and comparable cannabinoid measurements suitable for forensic and regulatory applications.
{"title":"A novel approach to the production of Δ<sup>9</sup>-THC and CBN certified reference materials.","authors":"Lucas J de Carvalho, Silvia Regina Pinheiro Lopes, Karine Ecard Cesar, Douglas S A Chaves, Lívia C R M da Frota, Neide Mara de Menezes Epifanio, Fernanda Gadini Finelli, Bruno C Garrido","doi":"10.1007/s00216-026-06325-4","DOIUrl":"10.1007/s00216-026-06325-4","url":null,"abstract":"<p><p>Reliable and traceable quantification of cannabinoids is essential for forensic, regulatory, and quality control applications involving cannabis-derived products. However, the limited availability of certified reference materials (CRMs), particularly for minor cannabinoids such as cannabinol (CBN), remains a major analytical challenge. In this work, an integrated analytical and preparative strategy is presented for the production and characterization of Δ<sup>9</sup>-tetrahydrocannabinol (Δ<sup>9</sup>-THC) and CBN CRM candidates. Quantification of cannabinoids was performed by <sup>1</sup>H quantitative NMR using the PULCON method, providing traceable mass fraction values with well-defined uncertainties. To overcome the low natural abundance of CBN, a simple iodine-mediated oxidative conversion of Δ<sup>9</sup>-THC to CBN was developed directly in cannabis extracts, enabling substantial enrichment of CBN and facilitating its subsequent isolation. The impact of this strategy was demonstrated by a more than one order of magnitude increase in isolated CBN yields compared to direct plant-based extraction. The feasibility of producing cannabinoid and plant-based cannabis CRMs was evaluated through homogeneity and transport stability studies conducted within a metrological framework. Overall, this work establishes a practical and metrologically sound framework to produce cannabinoid and plant-based cannabis reference materials, supporting reliable and comparable cannabinoid measurements suitable for forensic and regulatory applications.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"2045-2053"},"PeriodicalIF":3.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12999805/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146148686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-01-28DOI: 10.1007/s00216-026-06336-1
Luana M Rosendo, Suzel Costa, Susana Simões, João M Franco, Noelia Serrano Gadea, Mónica Escorial, Francisco Javier Toboso Ortega, Segundo Jiménez-García, Ana M Peiró, Isabel Duque, Tiago Rosado, Mário Barroso, Eugenia Gallardo
The opioid crisis remains a significant public health concern, necessitating the development of sensitive and reliable analytical methods for drug detection. This study aimed to develop and validate a liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for the simultaneous detection and quantification of fentanyl, buprenorphine, oxycodone, morphine, tramadol, and tapentadol in plasma and oral fluid. The method was validated according to FDA guidelines, assessing selectivity, linearity, precision, accuracy, matrix effect, extraction efficiency, stability, carryover, and dilution integrity. The lower limits of quantification (LLOQs) were established at 0.1 ng/mL for fentanyl, 1.2 ng/mL for tramadol, and 0.6 ng/mL for the remaining opioids, demonstrating high sensitivity. The method exhibited excellent precision and accuracy, with coefficients of variation below 15% for intra-day, inter-day, and intermediate precision analyses. Extraction efficiencies exceeded 90% for most analytes, and matrix effects remained within acceptable limits. Real-world application to authentic plasma and oral fluid samples confirmed the method's robustness and reliability. Oral fluid concentrations were detectable across all target opioids, although plasma-oral fluid ratios showed some compound-dependent variability. These findings highlight the potential of oral fluid as a non-invasive complementary matrix to plasma for opioid monitoring, with relevant implications for forensic toxicology and clinical drug monitoring.
{"title":"Opioid detection and quantification in plasma and oral fluid by LC-MS/MS.","authors":"Luana M Rosendo, Suzel Costa, Susana Simões, João M Franco, Noelia Serrano Gadea, Mónica Escorial, Francisco Javier Toboso Ortega, Segundo Jiménez-García, Ana M Peiró, Isabel Duque, Tiago Rosado, Mário Barroso, Eugenia Gallardo","doi":"10.1007/s00216-026-06336-1","DOIUrl":"10.1007/s00216-026-06336-1","url":null,"abstract":"<p><p>The opioid crisis remains a significant public health concern, necessitating the development of sensitive and reliable analytical methods for drug detection. This study aimed to develop and validate a liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for the simultaneous detection and quantification of fentanyl, buprenorphine, oxycodone, morphine, tramadol, and tapentadol in plasma and oral fluid. The method was validated according to FDA guidelines, assessing selectivity, linearity, precision, accuracy, matrix effect, extraction efficiency, stability, carryover, and dilution integrity. The lower limits of quantification (LLOQs) were established at 0.1 ng/mL for fentanyl, 1.2 ng/mL for tramadol, and 0.6 ng/mL for the remaining opioids, demonstrating high sensitivity. The method exhibited excellent precision and accuracy, with coefficients of variation below 15% for intra-day, inter-day, and intermediate precision analyses. Extraction efficiencies exceeded 90% for most analytes, and matrix effects remained within acceptable limits. Real-world application to authentic plasma and oral fluid samples confirmed the method's robustness and reliability. Oral fluid concentrations were detectable across all target opioids, although plasma-oral fluid ratios showed some compound-dependent variability. These findings highlight the potential of oral fluid as a non-invasive complementary matrix to plasma for opioid monitoring, with relevant implications for forensic toxicology and clinical drug monitoring.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"2107-2123"},"PeriodicalIF":3.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12999629/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146058405","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical identification of adhesive remains on prehistoric stone tools is of great interest for archaeologists, as the residues contain interesting information on tool use and the exploitation of natural resources by hominins. Adhesives were used to form a wrapping around the stone tool to protect the hand from the sharp edges and improve grip, or to secure a handle out of organic material to the stone tool. This invention, of adding a handle to a stone tool, marks a fundamental change in prehistoric technology. Adhesives can be manufactured from readily available exudates, like pine resin, but could also be man-made, in the case of birch tar that is obtained by dry distillation of birch bark. The glueing properties of the adhesives could be enhanced with the addition of an additive (e.g. charcoal, ochre, beeswax). Given that adhesive manufacture is considered to indicate planning abilities and complex thought, its identification in archaeological assemblages is important for understanding the evolution of human cognition. However, given long-term burial, organic residues on stone tools are generally significantly degraded, which raises numerous chemical challenges and interpretative difficulties that need to be tackled through close collaboration between archaeologists and chemists. Without this interaction between two vastly different research fields, studies can suffer from an overinterpretation of analytical data or a lack of understanding of the archaeological context. This review discusses the main pitfalls encountered in the chemical analysis of prehistoric adhesives and offers analytical recommendations to avoid them. Applying the analytical practices as proposed here will increase the reliability and credibility of the analytical results and allow a strong chemical foundation for the archaeological interpretations. The main focus is on the use of gas chromatography-mass spectrometry for the chemical identification of prehistoric adhesives; however, other commonly used analytical techniques are also briefly discussed.
{"title":"Towards robust identification of Pleistocene adhesives: a critical review of current analytical approaches.","authors":"Anika Lokker, Pierre-Hugues Stefanuto, Dries Cnuts, Veerle Rots, Jean-François Focant","doi":"10.1007/s00216-026-06354-z","DOIUrl":"10.1007/s00216-026-06354-z","url":null,"abstract":"<p><p>Chemical identification of adhesive remains on prehistoric stone tools is of great interest for archaeologists, as the residues contain interesting information on tool use and the exploitation of natural resources by hominins. Adhesives were used to form a wrapping around the stone tool to protect the hand from the sharp edges and improve grip, or to secure a handle out of organic material to the stone tool. This invention, of adding a handle to a stone tool, marks a fundamental change in prehistoric technology. Adhesives can be manufactured from readily available exudates, like pine resin, but could also be man-made, in the case of birch tar that is obtained by dry distillation of birch bark. The glueing properties of the adhesives could be enhanced with the addition of an additive (e.g. charcoal, ochre, beeswax). Given that adhesive manufacture is considered to indicate planning abilities and complex thought, its identification in archaeological assemblages is important for understanding the evolution of human cognition. However, given long-term burial, organic residues on stone tools are generally significantly degraded, which raises numerous chemical challenges and interpretative difficulties that need to be tackled through close collaboration between archaeologists and chemists. Without this interaction between two vastly different research fields, studies can suffer from an overinterpretation of analytical data or a lack of understanding of the archaeological context. This review discusses the main pitfalls encountered in the chemical analysis of prehistoric adhesives and offers analytical recommendations to avoid them. Applying the analytical practices as proposed here will increase the reliability and credibility of the analytical results and allow a strong chemical foundation for the archaeological interpretations. The main focus is on the use of gas chromatography-mass spectrometry for the chemical identification of prehistoric adhesives; however, other commonly used analytical techniques are also briefly discussed.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"1937-1959"},"PeriodicalIF":3.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146103350","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}
Pub Date : 2026-04-01Epub Date: 2026-02-04DOI: 10.1007/s00216-026-06333-4
Xiaotao He, Jun Chen, Wandi Hu, Lijie Lin, Shiqi Hu, Erhu Xiong, Danqing Lu
Fusion genes are a series of typical tumor biomarkers that can induce dysregulated gene expression and generate oncogenic proteins, both of which contribute to malignant transformation. Consequently, their detection is crucial for early cancer diagnosis, treatment selection, and prognostic evaluation. However, the existing fusion gene detection techniques remain constrained by time-consuming protocols, labor-intensive sample processing, and dependence on sophisticated instrumentation. To overcome these challenges, we present a rapid and portable photothermal biosensing platform utilizing DNA sandwich nanozymes (DSNs). The DSN integrates dual functionalities: a highly specific recognition probe for the BCR-ABL fusion gene, and a peroxidase-mimetic nanozyme that catalyzes the 3,3',5,5'-tetramethylbenzidine (TMB)-H2O2) redox reaction, producing both visible colorimetric signals and quantifiable photothermal effects. This strategy enables sensitive detection of the BCR-ABL fusion gene, providing a valuable tool for the early diagnosis and minimal residual disease monitoring of chronic myeloid leukemia.
{"title":"DNA sandwich nanozyme-based colorimetric and photothermal biosensor for high-efficiency detection of fusion genes.","authors":"Xiaotao He, Jun Chen, Wandi Hu, Lijie Lin, Shiqi Hu, Erhu Xiong, Danqing Lu","doi":"10.1007/s00216-026-06333-4","DOIUrl":"10.1007/s00216-026-06333-4","url":null,"abstract":"<p><p>Fusion genes are a series of typical tumor biomarkers that can induce dysregulated gene expression and generate oncogenic proteins, both of which contribute to malignant transformation. Consequently, their detection is crucial for early cancer diagnosis, treatment selection, and prognostic evaluation. However, the existing fusion gene detection techniques remain constrained by time-consuming protocols, labor-intensive sample processing, and dependence on sophisticated instrumentation. To overcome these challenges, we present a rapid and portable photothermal biosensing platform utilizing DNA sandwich nanozymes (DSNs). The DSN integrates dual functionalities: a highly specific recognition probe for the BCR-ABL fusion gene, and a peroxidase-mimetic nanozyme that catalyzes the 3,3',5,5'-tetramethylbenzidine (TMB)-H<sub>2</sub>O<sub>2</sub>) redox reaction, producing both visible colorimetric signals and quantifiable photothermal effects. This strategy enables sensitive detection of the BCR-ABL fusion gene, providing a valuable tool for the early diagnosis and minimal residual disease monitoring of chronic myeloid leukemia.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"1987-1996"},"PeriodicalIF":3.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146117382","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}
Indoor air pollution caused by fine particulate matter (PM2.5) can be mitigated by indoor ornamental plants, however phytoremediation efficiency is limited by stress-induced declines in plant function. Biogenic volatile organic compounds (BVOCs) are known to mediate plant-plant communication and induce stress resistance, but their role in PM2.5 tolerance remains unexplored. Here, we investigated whether BVOCs enhance plant tolerance and PM2.5 removal efficiency from cigarette smoke in Episcia cupreata (Gesneriaceae). Plants exposed to PM2.5 exhibited reduced photosynthetic pigments and elevated malondialdehyde (MDA), indicating oxidative stress. PM2.5-stressed plants emitted distinct BVOCs profiles particularly monoterpenes, with limonene increasing 6.1-fold and eucalyptol 1.7-fold. Exogenous application of these volatiles demonstrated dose-dependent effects: optimal concentrations (25 ppm) significantly accelerated PM2.5 removal, mitigated oxidative damage, and maintained chlorophyll and carotenoid levels compared to non-primed controls. Metabolomics revealed that volatile monoterpenes priming upregulated zeatin biosynthesis, arginine and proline metabolism, supporting cytokinin and osmoprotectants biosynthesis to prepare for PM2.5 stress. Together, these findings demonstrate that, in E. cupreata, limonene and eucalyptol act as airborne chemical signals that enhance PM2.5 phytoremediation capacity under cigarette smoke conditions by mitigating oxidative stress and promoting osmoprotection. This study provides the first evidence of BVOC-mediated enhancement of PM2.5 removal by plants, suggesting that volatile monoterpenes priming is a promising strategy for improving indoor PM2.5 pollution mitigation using plant-based systems.
{"title":"Volatile monoterpenes improve PM<sub>2.5</sub> phytoremediation of cigarette smoke in Episcia cupreata (Gesneriaceae) by upregulation of cytokinins and osmoprotectants.","authors":"Panruetai Mongkolnum, Chairat Treesubsuntorn, Arsan Promminta, Sucheewin Krobthong, Yodying Yingchutrakul, Arnon Setsungnern","doi":"10.1007/s11356-026-37669-0","DOIUrl":"https://doi.org/10.1007/s11356-026-37669-0","url":null,"abstract":"<p><p>Indoor air pollution caused by fine particulate matter (PM<sub>2.5</sub>) can be mitigated by indoor ornamental plants, however phytoremediation efficiency is limited by stress-induced declines in plant function. Biogenic volatile organic compounds (BVOCs) are known to mediate plant-plant communication and induce stress resistance, but their role in PM<sub>2.5</sub> tolerance remains unexplored. Here, we investigated whether BVOCs enhance plant tolerance and PM<sub>2.5</sub> removal efficiency from cigarette smoke in Episcia cupreata (Gesneriaceae). Plants exposed to PM<sub>2.5</sub> exhibited reduced photosynthetic pigments and elevated malondialdehyde (MDA), indicating oxidative stress. PM<sub>2.5</sub>-stressed plants emitted distinct BVOCs profiles particularly monoterpenes, with limonene increasing 6.1-fold and eucalyptol 1.7-fold. Exogenous application of these volatiles demonstrated dose-dependent effects: optimal concentrations (25 ppm) significantly accelerated PM<sub>2.5</sub> removal, mitigated oxidative damage, and maintained chlorophyll and carotenoid levels compared to non-primed controls. Metabolomics revealed that volatile monoterpenes priming upregulated zeatin biosynthesis, arginine and proline metabolism, supporting cytokinin and osmoprotectants biosynthesis to prepare for PM<sub>2.5</sub> stress. Together, these findings demonstrate that, in E. cupreata, limonene and eucalyptol act as airborne chemical signals that enhance PM<sub>2.5</sub> phytoremediation capacity under cigarette smoke conditions by mitigating oxidative stress and promoting osmoprotection. This study provides the first evidence of BVOC-mediated enhancement of PM<sub>2.5</sub> removal by plants, suggesting that volatile monoterpenes priming is a promising strategy for improving indoor PM<sub>2.5</sub> pollution mitigation using plant-based systems.</p>","PeriodicalId":545,"journal":{"name":"Environmental Science and Pollution Research","volume":" ","pages":""},"PeriodicalIF":5.8,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
<p><strong>Context: </strong>The CoCrFeMnNi high-entropy alloy is renowned for its exceptional fracture toughness at cryogenic temperatures, which originates from its stable face-centered cubic structure and pronounced deformation twinning. However, for room-temperature structural applications, achieving an optimal combination of high strength and good ductility in its nanocrystalline form remains a challenge. This is partly due to the prevailing deformation mechanisms at the nanoscale, where the classical Hall-Petch strengthening can be compromised, leading to strength softening at extremely fine grain sizes. In this context, the introduction of pre-existing twins has emerged as a promising microstructural design strategy to potentially overcome this limitation and synergistically enhance both strength and plasticity. This study aims to clarify how pre-existing twins regulate the grain-size-deformation mechanism-strength-plasticity synergy in nanocrystalline CoCrFeMnNi. We systematically investigated the phase structure evolution, dislocation behavior, and strain transfer at key tensile stages (yield, initial flow, mid-flow) for grain sizes ranging from 8.110 to 13.867 nm. The results demonstrate that pre-existing twins with a < 111 > orientation and 5-nm spacing shift the optimal grain size for strength-plasticity synergy from 11.696 nm (untwinned) to 10 nm via a hierarchical "grain-size coupling - deformation mechanism reconstruction - strain synergistic transfer" regulation. Twin boundaries act as "obstacle-guide" features, strengthening the matrix. The 10-nm-grained alloy maintains high FCC matrix integrity, uniform HCP phase banding, and homogeneous strain transfer, achieving a yield strength of 4.36 GPa and a flow stress of 4.21 GPa. Coarser and ultra-fine grains exhibit strain concentration or disorder, disrupting synergy. This work elucidates the regulatory mechanism of pre-existing twins on the Hall-Petch relationship and critical grain size, providing a microstructural design strategy for strengthening nanocrystalline high-entropy alloys.</p><p><strong>Methods: </strong>Atomic-scale molecular dynamics simulations were performed using the Large-scale atomic/molecular massively parallel simulator (LAMMPS). Atomic interactions were modeled using a modified embedded atom method (MEAM) potential for the Co-Cr-Fe-Mn-Ni system. Pre-existing twins with a < 111 > orientation and a uniform lamellar spacing of 5 nm were introduced into nanocrystalline models with average grain sizes of 8.110, 9.283, 10, 11.696, 12.599, and 13.867 nm. The total number of atoms in each model is approximately 658,080. Uniaxial tensile deformation was simulated at a constant strain rate of 1 × 10<sup>9</sup> s⁻<sup>1</sup> at 300 K under periodic boundary conditions. Microstructural evolution was characterized using common neighbor analysis (CNA) and dislocation analysis (DXA) as implemented in the Open Visualization Tool (OVITO). The local atomic strain was calculat
{"title":"Molecular dynamics study on the effects of pre-existing twins on the mechanical behaviors of CoCrFeMnNi high-entropy alloy.","authors":"Junchen Li, Zhikai Wei, Junqiang Ren, Xuefeng Lu, Hongtao Xue, Fuling Tang","doi":"10.1007/s00894-026-06689-5","DOIUrl":"https://doi.org/10.1007/s00894-026-06689-5","url":null,"abstract":"<p><strong>Context: </strong>The CoCrFeMnNi high-entropy alloy is renowned for its exceptional fracture toughness at cryogenic temperatures, which originates from its stable face-centered cubic structure and pronounced deformation twinning. However, for room-temperature structural applications, achieving an optimal combination of high strength and good ductility in its nanocrystalline form remains a challenge. This is partly due to the prevailing deformation mechanisms at the nanoscale, where the classical Hall-Petch strengthening can be compromised, leading to strength softening at extremely fine grain sizes. In this context, the introduction of pre-existing twins has emerged as a promising microstructural design strategy to potentially overcome this limitation and synergistically enhance both strength and plasticity. This study aims to clarify how pre-existing twins regulate the grain-size-deformation mechanism-strength-plasticity synergy in nanocrystalline CoCrFeMnNi. We systematically investigated the phase structure evolution, dislocation behavior, and strain transfer at key tensile stages (yield, initial flow, mid-flow) for grain sizes ranging from 8.110 to 13.867 nm. The results demonstrate that pre-existing twins with a < 111 > orientation and 5-nm spacing shift the optimal grain size for strength-plasticity synergy from 11.696 nm (untwinned) to 10 nm via a hierarchical \"grain-size coupling - deformation mechanism reconstruction - strain synergistic transfer\" regulation. Twin boundaries act as \"obstacle-guide\" features, strengthening the matrix. The 10-nm-grained alloy maintains high FCC matrix integrity, uniform HCP phase banding, and homogeneous strain transfer, achieving a yield strength of 4.36 GPa and a flow stress of 4.21 GPa. Coarser and ultra-fine grains exhibit strain concentration or disorder, disrupting synergy. This work elucidates the regulatory mechanism of pre-existing twins on the Hall-Petch relationship and critical grain size, providing a microstructural design strategy for strengthening nanocrystalline high-entropy alloys.</p><p><strong>Methods: </strong>Atomic-scale molecular dynamics simulations were performed using the Large-scale atomic/molecular massively parallel simulator (LAMMPS). Atomic interactions were modeled using a modified embedded atom method (MEAM) potential for the Co-Cr-Fe-Mn-Ni system. Pre-existing twins with a < 111 > orientation and a uniform lamellar spacing of 5 nm were introduced into nanocrystalline models with average grain sizes of 8.110, 9.283, 10, 11.696, 12.599, and 13.867 nm. The total number of atoms in each model is approximately 658,080. Uniaxial tensile deformation was simulated at a constant strain rate of 1 × 10<sup>9</sup> s⁻<sup>1</sup> at 300 K under periodic boundary conditions. Microstructural evolution was characterized using common neighbor analysis (CNA) and dislocation analysis (DXA) as implemented in the Open Visualization Tool (OVITO). The local atomic strain was calculat","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"32 4","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-24DOI: 10.1007/s10735-026-10780-9
Pengying Zhao, Shidong Liu, Cuntao Yu
{"title":"Silencing soluble epoxide hydrolase protects against myocardial ischemia-reperfusion injury through modulation of the YAP signaling pathway and macrophage polarization.","authors":"Pengying Zhao, Shidong Liu, Cuntao Yu","doi":"10.1007/s10735-026-10780-9","DOIUrl":"https://doi.org/10.1007/s10735-026-10780-9","url":null,"abstract":"","PeriodicalId":650,"journal":{"name":"Journal of Molecular Histology","volume":"57 2","pages":""},"PeriodicalIF":2.2,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retraction Note: A location-inventory-routing model for green supply chains with low-carbon emissions under uncertainty.","authors":"Madjid Tavana, Hamid Tohidi, Milad Alimohammadi, Reza Lesansalmasi","doi":"10.1007/s11356-026-37683-2","DOIUrl":"https://doi.org/10.1007/s11356-026-37683-2","url":null,"abstract":"","PeriodicalId":545,"journal":{"name":"Environmental Science and Pollution Research","volume":" ","pages":""},"PeriodicalIF":5.8,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-24DOI: 10.1007/s10661-026-15145-z
Andrew Turner, John W Scott, Maya C Dabrowski
Although concerns have been raised about the health and environmental impacts of e-cigarettes (vapes), little is known about the latest, fourth generation of disposable pod devices. In this study, e-liquids from 44 used and three new e-cigarettes from different manufacturers and of different flavours were extracted in dilute nitric acid and analysed for metal(loid)s by inductively coupled plasma-optical emission spectrometry. While some metal(loids) (e.g., As, Ba, Cd, Co, Cr, Mn, V) were rarely detected and concentrations never exceeded 10 mg per kg of e-liquid, others (Al, Cu, Ni, Pb, Zn) exhibited variable concentrations that spanned several orders of magnitude. Of particular concern were contents of Ni and Pb or Cu and Zn that regularly exceeded 100 mg kg-1 or 1000 mg kg-1, respectively. Leaching from metallic components of e-cigarettes in contact with the e-liquid could account for the presence of Ni but not Cu, Pb and Zn. Strong correlations between the latter elements and an increase in their concentration with decreasing extract mass suggested that e-liquids are generally contaminated by Cu, Pb and Zn and that concentrations in residual liquids progressively increase as e-cigarettes are used. Exposure to the user is unclear but mass balance calculations comparing e-liquids from new and used products of the same brand and flavour suggest that, per device, up to 8000 μg, 500 μg and 6000 μg of Cu, Pb and Zn, respectively, could be inhaled. Residual e-liquids enriched in these metals also pose a localised environmental hazard on improper disposal and an occupational risk during storage, handling and component dismantling. Better monitoring and regulation of harmful metals in e-liquids more generally are called for.
{"title":"Aluminium, copper, nickel, lead and zinc in e-liquids from contemporary disposable vapes.","authors":"Andrew Turner, John W Scott, Maya C Dabrowski","doi":"10.1007/s10661-026-15145-z","DOIUrl":"https://doi.org/10.1007/s10661-026-15145-z","url":null,"abstract":"<p><p>Although concerns have been raised about the health and environmental impacts of e-cigarettes (vapes), little is known about the latest, fourth generation of disposable pod devices. In this study, e-liquids from 44 used and three new e-cigarettes from different manufacturers and of different flavours were extracted in dilute nitric acid and analysed for metal(loid)s by inductively coupled plasma-optical emission spectrometry. While some metal(loids) (e.g., As, Ba, Cd, Co, Cr, Mn, V) were rarely detected and concentrations never exceeded 10 mg per kg of e-liquid, others (Al, Cu, Ni, Pb, Zn) exhibited variable concentrations that spanned several orders of magnitude. Of particular concern were contents of Ni and Pb or Cu and Zn that regularly exceeded 100 mg kg<sup>-1</sup> or 1000 mg kg<sup>-1</sup>, respectively. Leaching from metallic components of e-cigarettes in contact with the e-liquid could account for the presence of Ni but not Cu, Pb and Zn. Strong correlations between the latter elements and an increase in their concentration with decreasing extract mass suggested that e-liquids are generally contaminated by Cu, Pb and Zn and that concentrations in residual liquids progressively increase as e-cigarettes are used. Exposure to the user is unclear but mass balance calculations comparing e-liquids from new and used products of the same brand and flavour suggest that, per device, up to 8000 μg, 500 μg and 6000 μg of Cu, Pb and Zn, respectively, could be inhaled. Residual e-liquids enriched in these metals also pose a localised environmental hazard on improper disposal and an occupational risk during storage, handling and component dismantling. Better monitoring and regulation of harmful metals in e-liquids more generally are called for.</p>","PeriodicalId":544,"journal":{"name":"Environmental Monitoring and Assessment","volume":"198 4","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-24DOI: 10.1007/s11064-026-04730-w
Mümin Alper Erdoğan, Ahmet Koyu, Eser Öz Oyar, Berzah Güneş, Cansın Şirin, Yiğit Uyanıkgil, Oytun Erbaş
{"title":"Tamoxifen as a Therapeutic Intervention for Neurobehavioral Deficits in a Propionic Acid-Induced Autism Model via Anti-inflammatory Mechanisms.","authors":"Mümin Alper Erdoğan, Ahmet Koyu, Eser Öz Oyar, Berzah Güneş, Cansın Şirin, Yiğit Uyanıkgil, Oytun Erbaş","doi":"10.1007/s11064-026-04730-w","DOIUrl":"https://doi.org/10.1007/s11064-026-04730-w","url":null,"abstract":"","PeriodicalId":719,"journal":{"name":"Neurochemical Research","volume":"51 2","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147502902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}