Science of the Total Environment最新文献

{"title":"Bio-tracking, bio-monitoring and bio-magnification interdisciplinary studies to assess cyanobacterial harmful algal blooms (cyanoHABs)’ impact in complex coastal systems","authors":"Germana Esposito ,&nbsp;Teresa De Rosa ,&nbsp;Viviana Di Matteo ,&nbsp;Cristiano Ciccarelli ,&nbsp;Mohammed Ajaoud ,&nbsp;Roberta Teta ,&nbsp;Massimiliano Lega ,&nbsp;Valeria Costantino","doi":"10.1016/j.scitotenv.2025.179480","DOIUrl":"10.1016/j.scitotenv.2025.179480","url":null,"abstract":"<div><div>Cyanobacterial Harmful Algal Blooms (cyanoHABs) represent significant threats to human health and environmental sustainability. These blooms, characterized by the rapid proliferation of toxic species, can release harmful toxins into aquatic environments, with severe consequences for ecosystems and human populations. Traditional research on cyanoHABs faces several limitations, including the lack of standardized detection methods, environmental variability, and low awareness of the associated risks. Most studies rely on conventional laboratory techniques, which are often resource-intensive and not widely accessible. Additionally, the complex dynamics of cyanoHABs, influenced by factors such as temperature, nutrients, and bloom evolution, make it difficult to establish consistent regulatory and monitoring frameworks.</div><div>This paper presents a new integrated strategy that combines advanced technologies (remote sensing, in-situ multispectral analysis, mass spectrometry) with bio-monitoring and bio-tracking. This interdisciplinary approach improves the monitoring of cyanoHAB spread, tracks bioaccumulation in the food chain, and provides timely warnings for public health protection.</div><div>The case study focuses on the <em>Campi Flegrei</em> area, an active volcanic region in Southern Italy, where Lake Avernus, a volcanic lake, has experienced periodic cyanobacterial blooms. This region also hosts mussel aquaculture and recreational activities. Remote sensing allowed the tracking of the 2022 bloom from the lake to the sea, reaching a mussel farm along the coast. Rapid detection and quantification of anabaenopeptins in bivalves enabled timely alerts to local authorities, prompting an assessment of contamination risks.</div><div>The study demonstrates how the integration of remote sensing and molecular analysis enhances environmental monitoring by providing real-time, high-resolution data. This approach supports a better understanding of bloom dynamics, bioaccumulation, and impacts on the food chain, informing risk management and regulatory strategies. The research highlights the value of combining advanced technologies to improve the management of cyanoHAB-related risks, protecting both human health and ecosystem sustainability.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179480"},"PeriodicalIF":8.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Numerical study of the effect of flow patterns on contaminant removal in a hospital ward with symmetrical and asymmetrical inlet port arrangements","authors":"E. Martínez-Espinosa ,&nbsp;W. Vicente ,&nbsp;M. Salinas-Vázquez ,&nbsp;J. Ramírez-Cruz","doi":"10.1016/j.scitotenv.2025.179439","DOIUrl":"10.1016/j.scitotenv.2025.179439","url":null,"abstract":"<div><div>The effect of flow patterns on contaminant removal in a hospital ward is studied numerically using the Reynolds Averaged Navier-Stokes (RANS) approach. Transient simulations are performed for three air changes and four ventilation systems. The contaminant is represented by a tracer gas (contaminant air) to study the airflow patterns, contaminant concentration, and contaminant removal in the hospital ward. The simulation is validated through two experimental studies using different ventilation systems, yielding a satisfactory agreement between the predictions and the experimental data. Numerical results indicate that flow patterns have a significant impact on the concentration and removal of contaminants, influenced by the building's geometry and the location of injection ports. In symmetrical arrangements of injection ports, the contamination concentration tends to be non-uniform in the <em>x-z</em> directions. The contaminant removal efficiency is the lowest (0.9322–0.9877) due to jet interference and the formation of dead zones by recirculation regions. In the asymmetrical arrangement of injection ports, the formation of recirculation zones in critical areas is inhibited, resulting in a more uniform contaminant concentration compared to other cases. The contaminant removal efficiency for the nine inlet ports presents the best performance (0.9944–0.99995), as jet interference is minimized and dead zones are eliminated. Furthermore, the overall concentration is &lt;0.55 % for 9 ACH and 0.0048 % for 16 ACH in 1200 s. However, implementing more inlet ports (13) than in Case 3 affects the contaminant removal efficiency (0.9745–0.9991) due to jet interference. Therefore, according to the building geometry, a correct number of inlet ports and an appropriate distribution are essential in contaminant removal.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"979 ","pages":"Article 179439"},"PeriodicalIF":8.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Alkalinity-salinity-sustainability: Decadal groundwater trends and its impact on agricultural water quality in the Indian Peninsula","authors":"Durga Prasad Panday ,&nbsp;Aanchal Kumari ,&nbsp;Manish Kumar","doi":"10.1016/j.scitotenv.2025.179459","DOIUrl":"10.1016/j.scitotenv.2025.179459","url":null,"abstract":"<div><div>Groundwater degradation due to alkalinity and salinity threatens irrigation-dependent agriculture, particularly in the Indian Peninsula. Over-extraction, erratic monsoons, and intensive farming have worsened groundwater quality, impacting soil health and crop productivity. The study examines long-term (2002−2022) spatio-temporal variations in pH, electrical conductivity (EC), and bicarbonate (HCO₃⁻) datasets, integrating them with Gravity Recovery and Climate Experiment (GRACE)-derived groundwater anomalies and rainfall variability through the Standardized Precipitation-Evapotranspiration Index (SPEI) employing hierarchical clustering. It further compares these variations with irrigation indices assessing sodium (Na) hazards and water suitability to identify critical hotspots for water sustainability. From 2002 to 2022, groundwater in the Indian Peninsula has shifted towards neutral to slightly alkaline conditions, with declining alkalinity in previously high-alkaline regions (mid-Gangetic plains) and increasing salinity in arid zones. Rising EC, driven by irrigation return flows and groundwater over-extraction, alongside fluctuating HCO₃⁻ levels, highlights the growing impact of agricultural and climatic stressors on water quality. From 2012 to 2022, groundwater levels (GWLs) declined sharply in mid-Gangetic plains due to over-extraction. The issue was further exacerbated by worsening drought conditions as revealed by SPEI. Increasing mineral undersaturation has led to rising fluoride (F⁻) and hardness issues, and deteriorating irrigation indices indicate worsening salinity and Na hazards. Expanding clusters of high-risk states underscore the need for targeted groundwater management strategies. Future research should explore adaptive irrigation practices and policy measures to mitigate groundwater quality decline and sustain agricultural productivity.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179459"},"PeriodicalIF":8.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Control of atmospheric deposition and hydrodynamic conditions on black carbon distribution in coastal sediments","authors":"Yan Li,&nbsp;Fei Guo,&nbsp;Yang Yu,&nbsp;Zhao-Jing Zhang,&nbsp;Ji-Hua Liu","doi":"10.1016/j.scitotenv.2025.179438","DOIUrl":"10.1016/j.scitotenv.2025.179438","url":null,"abstract":"<div><div>Black carbon (BC) can be introduced into marginal seas through fluvial systems or atmospheric deposition. It has raised significant concerns regarding marine ecological security, climate change, and the global carbon cycle. However, the factors controlling the spatial distribution of BC content in coastal sediments are still debated. The Shandong Peninsula coast in the North Yellow Sea is adjacent to regions with high BC emissions and lacks direct river inflow. Here, we examined the spatial distributions of BC content and its stable carbon isotopes in surface sediments of the region, aiming to elucidate their sources and drivers in coastal areas. The results reveal that the content of BC decreases in both the southward and seaward directions. The reduction in sedimentary organic carbon (SOC) content is observed only along the path of the southward coastal current. Pearson's correlation analysis between BC content and both SOC content and grain size parameters, combined with source apportionment based on δ¹³C values, reveals distinct sources and drivers. However, the strong correlation between BC content and finer particles is largely obscured by nearshore samples that have high BC contents. Overall, the southward decline in BC and SOC contents is predominantly influenced by regional hydrodynamic conditions, whereas the enrichment of BC in nearshore zones is attributed to atmospheric deposition from human-induced coal combustion in the adjacent regions during winter months. The significant heterogeneity in the spatial distributions of BC and SOC contents indicates that BC and OC in coastal sediments have distinct sources and fates. This finding emphasizes the importance of considering BC and OC as separate categories in both marine carbon cycling research and the assessment of the global carbon budget.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179438"},"PeriodicalIF":8.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Dynamics and sediment transport in a path-induced blowout in opposing wind conditions","authors":"Camille René ,&nbsp;Nicolas Robin ,&nbsp;Thomas A.G. Smyth ,&nbsp;Patrick A. Hesp ,&nbsp;Antoine Lamy ,&nbsp;Olivier Raynal ,&nbsp;Hugues Heurtefeux","doi":"10.1016/j.scitotenv.2025.179340","DOIUrl":"10.1016/j.scitotenv.2025.179340","url":null,"abstract":"<div><div>Blowouts play a critical role in reactivating coastal dunes by serving as sand transport corridors. While extensive studies have explored aeolian processes within blowouts under onshore and oblique wind regimes, less attention has been given to environments dominated by opposing wind directions. The Canet-en-Roussillon coastal dune (SE France) is subjected to both offshore and onshore winds, with a main blowout (B2) exhibiting a complex morphology altered by human foot traffic. This blowout was instrumented (anemometers, sediment sand traps, topographic surveys) during both offshore and onshore wind events. The study demonstrates that onshore winds, though less frequent, are the dominant morphogenic force, driving rapid landward elongation of the blowout. Multi-year analyses reveal that this elongation has facilitated the connection with a closed footpath, resulting in its elbow-shaped morphology. At event timescales, offshore winds induce minimal sediment transport due to vegetated fetch surfaces, while onshore winds promote significant sand transport and topographic variability via a bare sand fetch. Sand availability emerges as a critical factor modulating blowout evolution. The dual wind regime interacts with anthropogenic disturbances, sustaining the current morphology. Offshore winds transport sediment seaward, while the bifurcation of onshore winds by the footpath creates an internal accumulation zone, inhibiting depositional lobe formation and further elongation. These findings challenge the traditional understanding of blowouts as unidirectional sand transport corridors in dual wind environments and highlight the role of anthropogenic influences on their morphology. Further research is needed to determine whether these mechanisms are consistent across larger blowouts with higher sand volumes.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179340"},"PeriodicalIF":8.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"A comprehensive review of recent advancements in microbial-induced mineralization: biosynthesis and mechanism, with potential implementation in various environmental, engineering, and medical sectors","authors":"Marwa Eltarahony ,&nbsp;Daniel Jestrzemski ,&nbsp;Mohamed A. Hassan","doi":"10.1016/j.scitotenv.2025.179426","DOIUrl":"10.1016/j.scitotenv.2025.179426","url":null,"abstract":"<div><div>Biomineralization has garnered profuse attention in multidisciplinary fields. Using this strategy, living things, including eukaryotes or prokaryotes, mediate the uptake of ions from the surrounding environment, followed by assembling and depositing them as greatly configured structures inside the organic matrix. The generated biominerals, including nanomaterials, possess outstanding hierarchical structures that exceed their chemically synthesized counterparts. Despite the significant progress achieved in microbial-mediated mineralization, several key knowledge gaps remain, including mechanisms controlling biomineralization pathways and the impact of environmental factors on mineral morphology, crystallinity, and stability. This review provides a comprehensive description of this biomineralization, which can be categorized into controlled, influenced, and induced biomineralization. Interestingly, we highlighted biologically-induced mineralization approaches, such as photosynthesis, methane oxidation, and nitrogen-based metabolic pathways, and identified various chemical interactions during mineral production following analytical chemistry. This review also extensively delineates updates on application of biominerals across all fields, commencing with the remediation of deleterious pollutants and biominerals exploited in industrial sectors, moving on to using them to reinforce soil, generate biocement for construction, and delving into their utilization in pharmaceutical applications to deliver drugs, repair teeth and bones, and combat cancer and pathogenic microorganisms. Moreover, the review outlines the drawbacks and adequate solutions for biomineralization, particularly CaCO₃-mediated processes, such as the generation of ammonium and nitrate during the CaCO₃ precipitation process and the relatively slow rate of microbial-mediated mineralization. Biomineralization inspired the fabrication of smart biomaterials, which combine biological advantages. Overall, this comprehensive review discusses updated research and highlights potential approaches to future studies.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179426"},"PeriodicalIF":8.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Lnc-HZ06 down-regulates HIF1α protein levels in CoCl2-exposed hypoxic trophoblast cells and villous tissues of miscarriage patients","authors":"Peng Tian ,&nbsp;Jingsong Zhao ,&nbsp;Jiarong Guo ,&nbsp;Geng Guo ,&nbsp;Liqin Zeng ,&nbsp;Qiong Lei ,&nbsp;Weina Chen ,&nbsp;Xia Fu ,&nbsp;Xianjie Shi ,&nbsp;Zhongyan Xu ,&nbsp;Depeng Zhao ,&nbsp;Zhihong Zhang ,&nbsp;Huidong Zhang","doi":"10.1016/j.scitotenv.2025.179477","DOIUrl":"10.1016/j.scitotenv.2025.179477","url":null,"abstract":"<div><div>Hypoxia plays significant roles in various biological processes. In recent study, we have found that a novel lnc-HZ06 promotes the SUMOylation of HIF1α in hypoxic human trophoblast cells. Since environmental cobalt (Co) exposure causes trophoblast cell hypoxia, whether and how lnc-HZ06 might regulate the protein levels of HIF1α, an important biomarker of hypoxia, in CoCl₂-exposed hypoxic trophoblast cells is still unexplored. In this study, we find that lnc-HZ06 is highly expressed in CoCl₂-exposed trophoblast cells; and lnc-HZ06 further down-regulates HIF1α protein levels. In details, (1) lnc-HZ06 up-regulates METTL14 (methyltransferase-like 14) and increases m⁶A (N6-methyladenosine) RNA modification levels on VHL (a ubiquitin E3 ligase of HIF1α) mRNA, and thus enhances its mRNA stability and up-regulates VHL mRNA levels. (2) VHL interacts with the SUMOylated HIF1α and promotes the ubiquitination of HIF1α, and finally lnc-HZ06 promotes the ubiquitination degradation of HIF1α protein in CoCl₂-exposed hypoxic trophoblast cells. Therefore, lnc-HZ06 promotes VHL-mediated HIF1α protein degradation and down-regulates HIF1α protein levels. The cellular mechanisms in hypoxic trophoblast cells were partially consistent to those in villous tissues of patients with unexplained miscarriage (UM), expect for no significantly different Co content in UM and healthy control (HC) villous tissues. Collectively, this study discovers novel regulatory roles of lnc-HZ06 and m⁶A modification and post-translational modification (SUMO/Ubiquitin) in HIF1α protein levels in hypoxic human trophoblast cells.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179477"},"PeriodicalIF":8.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Development and validation of rapid technique for trace level quantification of glyphosate and AMPA in water using LC-TQ MS","authors":"Subhajit Rakshit ,&nbsp;Sumit Shekhar ,&nbsp;Sudama Ram Sahu ,&nbsp;Soumyajit Ghoshal ,&nbsp;Neethu Narayanan ,&nbsp;Neera Singh ,&nbsp;Tirthankar Banerjee","doi":"10.1016/j.scitotenv.2025.179421","DOIUrl":"10.1016/j.scitotenv.2025.179421","url":null,"abstract":"<div><div>Glyphosate, an age-old herbicide has now become an emerging concern to mankind because several case reports are there regarding the presence of this contaminant in different water resources along with its toxic metabolite, aminomethylphosphonic acid (AMPA). Furthermore, the International Agency for Research on Cancer (IARC) categorized glyphosate as “probably carcinogenic to humans” in 2015. In this scenario, a validated mass confirmatory method using the Agilent 6470 LC/TQ instrument has been developed to detect and quantify these contaminants at μg L⁻¹ levels in water. The proposed method includes the usage of only one mL of the water sample, a 30-min derivatization step with 9-FMOC-Cl [(9H-Fluoren-9-yl)methyl carbonochloridate], and clean up with dichloromethane (DCM). The developed method is time-saving and less laborious than the conventional methods for the analysis of the contaminants in water. The method validation parameters, like linearity, selectivity, accuracy, and intermediate precision, are satisfactory. Method LOQ (Limit of quantification) for glyphosate-FMOC and AMPA-FMOC was 0.05 μg L⁻¹ and 0.5 μg L⁻¹, respectively. The method can be used for routine monitoring of glyphosate and AMPA residues at very low level in different kinds of water like drinking water, packaged drinking water, irrigation water etc.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179421"},"PeriodicalIF":8.2,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"From garden to grid: harnessing yard waste into carbon electrode with an insight into life cycle assessment","authors":"Unnikrishna Menon ,&nbsp;Debabrata Mandal ,&nbsp;Satvik Anshu ,&nbsp;Abhisek Mondal ,&nbsp;Rajarshi Bhar ,&nbsp;Amreesh Chandra ,&nbsp;Amit Kumar ,&nbsp;Brajesh Kumar Dubey","doi":"10.1016/j.scitotenv.2025.179442","DOIUrl":"10.1016/j.scitotenv.2025.179442","url":null,"abstract":"<div><div>As the world grapples with increasing energy demands, transitioning away from fossil fuels is imperative for a sustainable future. Biomass-derived hard carbon materials, particularly from waste sources, offer a promising solution for energy storage applications. This study explores the potential of pyrolyzed yard waste hydrochar (pyrohydrochar) as an eco-friendly electrode material for supercapacitor. Given the pressing need to balance electrochemical performance with environmental sustainability, this study also combined rigorous electrochemical characterization with a comprehensive cradle-to-gate Life Cycle Assessment (LCA) to holistically evaluate material performance and environmental impact. The pyrohydrochar exhibited a BET surface area of 381 m² g⁻¹ with a predominantly micro- and mesoporous structure without any acid or alkali treatments. The symmetric supercapacitor revealed a specific capacitance of 110 F g⁻¹ at 1 A g⁻¹, with an energy density of 34.37 Wh kg⁻¹ and a power density of 773.43 W kg⁻¹. Also, a cycling stability of 12,000 cycles was attained at 3 A g⁻¹ with around 85 % capacity retention. The material demonstrated typical capacitive behavior, indicating its suitability for rapid charge-discharge cycles. Additionally, a cradle-to-gate LCA was conducted, which identified electricity consumption during the electrode fabrication process as one of the major environmental hotspots, contributing between 42 % and 94 % across all impact categories. The dual focus on performance and environmental sustainability underscores the potential of waste biomass-derived carbon as a viable electrode material for next-generation supercapacitors.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179442"},"PeriodicalIF":8.2,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}

{"title":"Insights into the mobility of rare earth complexes in groundwater-rock interactions: A geochemical view from modeling of computational chemistry","authors":"O. Castro-Ocampo ,&nbsp;Gustavo Santos-Raga ,&nbsp;E. Santoyo ,&nbsp;Fernando J. Guerrero ,&nbsp;Cornelio Delesma ,&nbsp;Jesús Muñiz","doi":"10.1016/j.scitotenv.2025.179422","DOIUrl":"10.1016/j.scitotenv.2025.179422","url":null,"abstract":"<div><div>This study investigates the prediction and stability of novel complexes of rare earth elements (REE) under simulated groundwater and hydrothermal conditions. The electronic structure properties of the REE complexes LnX₃ and Ln₂Y₃, with Ln = La, Lu; X = Cl⁻, F⁻, (HCO₃)⁻, (AlO₂)⁻, and Y = (SO₄)²⁻, (CO₃)²⁻ were explored using density functional theory (DFT) including relativistic effects. The nature of the bonding in the complexes was assessed via the theory of atoms in molecules. Evidence shows that relativistic contributions play a significant role in stabilization energy and bonding distance, especially in La-complexes, where bond distances shrink by 0.64–6.82 %. Formation energies were calculated to identify the most stable configurations, being the most stable Ln₂ (SO₄)₃. Molecular electrostatic potential (MEP) was analyzed to predict the acidic or basic behavior of the complexes. Ab initio molecular dynamics (AIMD) simulations were also performed for models with the first solvation shell, and also for models representing massive systems. In large-scale systems at 300 °C, the stability varies by element. For La, the most stable is La₂(CO₃)₃, while for Lu, it is Lu₂(SO₄)₃ ≈ Lu₂(CO₃)₃. It evidences the feasibility of the existence of the REE complexes in aqueous media. These results give insight into the mobility and stability that these complexes may present in water-rock interaction processes of groundwater and environmental systems.</div></div>","PeriodicalId":422,"journal":{"name":"Science of the Total Environment","volume":"978 ","pages":"Article 179422"},"PeriodicalIF":8.2,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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}