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Characterizing the Linkage of Systemic Hypoxia and Angiogenesis in High-Grade Glioma to Define the Changes in Tumor Microenvironment for Predicting Prognosis. 表征高级别胶质瘤中全身缺氧与血管生成的联系,确定肿瘤微环境的变化以预测预后。
IF 2.8 4区 医学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-07-05 DOI: 10.1007/s12031-024-02240-4
Richa Shrivastava, Puneet Gandhi, Sandeep K Sorte, Adesh Shrivastava

High-grade gliomas (HGG) comprising WHO grades 3 and 4 have a poor overall survival (OS) that has not improved in the past decade. Herein, markers representing four components of the tumor microenvironment (TME) were identified to define their linked expression in TME and predict the prognosis in HGG, namely, interleukin6 (IL6, inflammation), inducible nitric oxide synthase(iNOS), heat shock protein-70 (HSP70, hypoxia), vascular endothelial growth receptor (VEGF), and endothelin1 (ET1) (angiogenesis) and matrix metalloprotease-14 (MMP14) and intercellular adhesion molecule1 (ICAM1, extracellular matrix). To establish a non-invasive panel of biomarkers for precise prognostication in HGG. Eighty-six therapy-naive HGG patients with 45 controls were analyzed for the defined panel. Systemic expression of extracellular/secretory biomarkers was screened dot-immune assay (DIA), quantified by ELISA, and validated by immunocytochemistry (ICC). Expression of iNOS, HSP70, IL-6, VEGF, ET1, MMP14, and ICAM1 was found to be positively associated with grade. Quantification of circulating levels of the markers by ELISA and ICC presented a similar result. The biomarkers were observed to negatively correlate with OS (p < 0.0001). Cox-regression analysis yielded all biomarkers as good prognostic indicators and independent of confounders. On applying combination statistics, the biomarker panel achieved higher sensitivity than single markers to define survival. The intra-association of all seven biomarkers was significant, hinting of a cross-talk between the TME components and a hypoxia driven systemic inflammation upregulating the expression of other components. This is a first ever experimental study of a marker panel that can distinguish between histopathological grades and also delineate differential survival using liquid biopsy, suggesting that markers of hypoxia can be a cornerstone for personalized therapy. The panel of biomarkers of iNOS, HSP70, IL-6, VEGF, ET1, MMP14, and ICAM1 holds promise for prognostication in HGG.

高级别胶质瘤(HGG)包括WHO 3级和4级,其总生存率(OS)很低,在过去十年中一直没有改善。在此,研究人员确定了代表肿瘤微环境(TME)四种成分的标记物,以确定它们在TME中的关联表达,并预测HGG的预后,这四种标记物分别是白细胞介素6(IL6,炎症)、诱导型一氧化氮合酶(iNOS)、热休克蛋白-70(HSP70,缺氧)和热休克蛋白-70、热休克蛋白-70(HSP70,缺氧)、血管内皮生长受体(VEGF)和内皮素1(ET1)(血管生成)以及基质金属蛋白酶-14(MMP14)和细胞间粘附分子1(ICAM1,细胞外基质)。建立一个非侵入性生物标记物面板,用于准确预测 HGG 的预后。研究人员对86名未经治疗的HGG患者和45名对照组患者进行了分析。通过点免疫测定(DIA)筛查细胞外/分泌生物标志物的全身表达,通过酶联免疫吸附试验(ELISA)量化,并通过免疫细胞化学(ICC)验证。结果发现,iNOS、HSP70、IL-6、VEGF、ET1、MMP14 和 ICAM1 的表达与分级呈正相关。通过 ELISA 和 ICC 对这些标记物的循环水平进行定量也得出了类似的结果。观察发现,生物标志物与 OS 呈负相关(p
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引用次数: 0
Low-carbon development path based on carbon emission accounting and carbon emission performance evaluation: a case study of Chinese coal production enterprises. 基于碳排放核算和碳排放绩效评价的低碳发展路径:中国煤炭生产企业案例研究。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-34133-9
Fan Chen, Yang Liu, Ruijin Li

Carbon emission accounting is the basic premise of effective carbon emission reduction and management. This study aimed to establish the carbon emission model and performance evaluation framework of coal mine production enterprises and clarify the low-carbon development path of enterprises. In this study, we took a typical coal production enterprise (K enterprise) in the Shanxi province of China as the research object. We also estimated the carbon emissions of the enterprise mainly according to the Chinese Carbon Emission Accounting Standard (GB/T 32151.11-2018). The triangular model was used to construct the carbon performance evaluation framework. On this basis, we suggested the enterprise's low-carbon development path. The results showed that (1) the carbon emission of K enterprise in 2021 was 36,875.38 tCO2eq; the carbon emission intensity of each ton of coal produced was 0.089 tCO2eq. The critical carbon emissions were electricity consumption and methane fugitive emissions during production. (2) The evaluation indicators for carbon emission performance revealed an imbalance in K enterprise's economic, energy, and environmental development in 2021. The work on energy saving and consumption reduction was relatively weak. (3) Countermeasures for low-carbon development, including a carbon emission ledger, were proposed based on carbon emission accounting and performance evaluation results. This study can help typical underground coal production enterprises in Shanxi province obtain more accurate carbon emission data, providing practical guidance and reference for the same underground coal production enterprises to improve the carbon emission control effect.

碳排放核算是有效进行碳减排和碳管理的基本前提。本研究旨在建立煤矿生产企业碳排放模型和绩效评价框架,明确企业低碳发展路径。本研究以山西省某典型煤炭生产企业(K 企业)为研究对象。并主要根据《中国碳排放核算标准》(GB/T 32151.11-2018)对该企业的碳排放量进行了估算。采用三角模型构建碳绩效评价框架。在此基础上,提出了企业的低碳发展路径。结果表明:(1) 2021 年 K 企业的碳排放量为 36,875.38 tCO2eq;每生产一吨煤的碳排放强度为 0.089 tCO2eq。关键碳排放为生产过程中的电力消耗和甲烷逸散排放。(2)碳排放绩效评价指标显示,2021 年 K 企业经济、能源和环境发展不平衡。3)根据碳排放核算和绩效评价结果,提出了包括碳排放台账在内的低碳发展对策。本研究可以帮助山西省典型井下煤炭生产企业获得更加准确的碳排放数据,为同类井下煤炭生产企业提高碳排放控制效果提供切实可行的指导和参考。
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引用次数: 0
CIUSuite 3: Next-Generation CCS Calibration and Automated Data Analysis Tools for Gas-Phase Protein Unfolding Data. CIUSuite 3:用于气相蛋白质展开数据的新一代 CCS 校准和自动数据分析工具。
IF 3.1 2区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-07-05 DOI: 10.1021/jasms.4c00176
Chae Kyung Jeon, Carolina Rojas Ramirez, Devin M Makey, Ruwan T Kurulugama, Brandon T Ruotolo

Ion mobility-mass spectrometry (IM-MS) has become a technology deployed across a wide range of structural biology applications despite the challenges in characterizing closely related protein structures. Collision-induced unfolding (CIU) has emerged as a valuable technique for distinguishing closely related, iso-cross-sectional protein and protein complex ions through their distinct unfolding pathways in the gas phase. With the speed and sensitivity of CIU analyses, there has been a rapid growth of CIU-based assays, especially regarding biomolecular targets that remain challenging to assess and characterize with other structural biology tools. With information-rich CIU data, many software tools have been developed to automate laborious data analysis. However, with the recent development of new IM-MS technologies, such as cyclic IM-MS, CIU continues to evolve, necessitating improved data analysis tools to keep pace with new technologies and facilitating the automation of various data processing tasks. Here, we present CIUSuite 3, a software package that contains updated algorithms that support various IM-MS platforms and supports the automation of various data analysis tasks such as peak detection, multidimensional classification, and collision cross section (CCS) calibration. CIUSuite 3 uses local maxima searches along with peak width and prominence filters to detect peaks to automate CIU data extraction. To support both the primary CIU (CIU1) and secondary CIU (CIU2) experiments enabled by cyclic IM-MS, two-dimensional data preprocessing is deployed, which allows multidimensional classification. Our data suggest that additional dimensions in classification improve the overall accuracy of class assignments. CIUSuite 3 also supports CCS calibration for both traveling wave and drift tube IM-MS, and we demonstrate the accuracy of a new single-field CCS calibration method designed for drift tube IM-MS leveraging calibrant CIU data. Overall, CIUSuite 3 is positioned to support current and next-generation IM-MS and CIU assay development deployed in an automated format.

离子迁移质谱(IM-MS)已成为广泛应用于结构生物学的一项技术,尽管在表征密切相关的蛋白质结构方面存在挑战。碰撞诱导解折(CIU)是一种宝贵的技术,可通过气相中不同的解折途径区分密切相关的等截面蛋白质和蛋白质复合物离子。由于 CIU 分析速度快、灵敏度高,基于 CIU 的检测技术发展迅速,尤其是针对那些仍难以用其他结构生物学工具进行评估和表征的生物分子目标。由于 CIU 数据信息丰富,人们开发了许多软件工具来自动进行费力的数据分析。然而,随着循环 IM-MS 等新型 IM-MS 技术的发展,CIU 仍在不断发展,因此需要改进数据分析工具,以跟上新技术的步伐,并促进各种数据处理任务的自动化。我们在此介绍 CIUSuite 3,该软件包包含支持各种 IM-MS 平台的最新算法,并支持峰值检测、多维分类和碰撞截面 (CCS) 校准等各种数据分析任务的自动化。CIUSuite 3 使用局部最大值搜索以及峰宽和突出滤波器来检测峰值,从而自动提取 CIU 数据。为了支持由循环 IM-MS 实现的一级 CIU(CIU1)和二级 CIU(CIU2)实验,部署了二维数据预处理,从而实现了多维分类。我们的数据表明,分类中的额外维度提高了类别分配的整体准确性。CIUSuite 3 还支持行波和漂移管 IM-MS 的 CCS 校准,我们展示了利用校准 CIU 数据为漂移管 IM-MS 设计的新型单场 CCS 校准方法的准确性。总之,CIUSuite 3 的定位是支持当前和下一代 IM-MS 和 CIU 分析开发的自动化部署。
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引用次数: 0
A review of factors affecting the soil microbial community structure in wetlands. 影响湿地土壤微生物群落结构的因素综述。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-34132-w
Chunyong Wang, Jiaqi Yu, Junyu Zhang, Bo Zhu, Weinong Zhao, Ziyu Wang, Tianhao Yang, Changwu Yu

Microbial community in wetland soils is crucial for maintaining the stability of the wetland ecosystem. Nevertheless, the soil microbial community is sensitive to the environmental stress in wetlands. This leads to the possibility that the microbial community structure may be influenced by environmental factors. To gain an in-depth understanding in the response of microbial community structure in wetland soils under different environmental factors, this review comprehensively explores the factors of natural conditions (e.g., different types of wetland, soil physical and chemical properties, climate conditions), biological factors (e.g., plants, soil animals), and human activities (e.g., land use, soil pollution, grazing). Those factors can affect microbial community structure and activities in wetland soils through different ways such as (i) affecting the wetland soil environment in which soil microorganisms survived in, (ii) influencing the available nutrients (e.g., carbon, nitrogen) required for microbial activity, and (iii) the direct effects on soil microorganisms (toxicity or promotion of resistant species). This review can provide references for the conservation of microbial diversity in wetland soils, the maintenance of wetland ecosystem balance, and the wetland ecological restoration.

湿地土壤中的微生物群落对维持湿地生态系统的稳定至关重要。然而,土壤微生物群落对湿地环境压力非常敏感。这导致微生物群落结构可能受到环境因素的影响。为了深入了解湿地土壤微生物群落结构在不同环境因素下的反应,本综述全面探讨了自然条件因素(如不同类型的湿地、土壤物理和化学性质、气候条件)、生物因素(如植物、土壤动物)和人类活动因素(如土地利用、土壤污染、放牧)。这些因素可通过不同方式影响湿地土壤中的微生物群落结构和活动,例如:(i) 影响土壤微生物生存的湿地土壤环境;(ii) 影响微生物活动所需的可用养分(如碳、氮);(iii) 直接影响土壤微生物(毒性或促进抗性物种)。本综述可为保护湿地土壤微生物多样性、维护湿地生态系统平衡和湿地生态恢复提供参考。
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引用次数: 0
Temperatures and hypolimnetic oxygen in German lakes: Observations, future trends and adaptation potential. 德国湖泊的温度和下沉氧:观测结果、未来趋势和适应潜力。
IF 5.8 2区 环境科学与生态学 Q2 ENGINEERING, ENVIRONMENTAL Pub Date : 2024-07-05 DOI: 10.1007/s13280-024-02046-z
Robert Schwefel, Lipa G T Nkwalale, Sylvia Jordan, Karsten Rinke, Michael Hupfer

We investigated trends in temperature, stratification, and hypolimnetic oxygen concentration of German lakes under climate change using observational data and hydrodynamic modelling. Observations from 46 lakes revealed that annually averaged surface temperatures increased by + 0.5 °C between 1990 and 2020 while bottom temperatures remained almost constant. Modelling of 12 lakes predicted further increases in surface temperatures by 0.3 °C/decade until the year 2099 in the most pessimistic emission scenario RCP 8.5 (RCP 4.5: + 0.18 °C/decade; RCP 2.6: + 0.04 °C/decade). Again, bottom temperatures increased much less while summer stratification extended by up to 38 days. Using a simplified oxygen model, we showed that hypolimnetic oxygen concentrations decreased by 0.7-1.9 mg L-1 in response to the extended stratification period. However, model runs assuming lower productivity (e. g. through nutrient reduction) resulted in increased oxygen concentrations even in the most pessimistic emission scenario. Our results suggest that the negative effects of climate change on the oxygen budget of lakes can be efficiently mitigated by nutrient control.

我们利用观测数据和水动力模型研究了气候变化下德国湖泊的温度、分层和下沉氧浓度的变化趋势。46 个湖泊的观测数据显示,1990 年至 2020 年间,年平均地表温度上升了 + 0.5 °C,而湖底温度几乎保持不变。根据对 12 个湖泊的建模预测,在最悲观的 RCP 8.5 排放情景下,地表温度将进一步上升 0.3 ℃/十年,直至 2099 年(RCP 4.5:+ 0.18 ℃/十年;RCP 2.6:+ 0.04 ℃/十年)。同样,底层温度的升高幅度要小得多,而夏季分层时间则延长了 38 天。通过简化的氧气模型,我们发现,随着分层期的延长,下沉氧浓度下降了 0.7-1.9 毫克/升。然而,假设生产力降低(如通过减少营养物质)的模型运行结果显示,即使在最悲观的排放情况下,氧气浓度也会增加。我们的研究结果表明,气候变化对湖泊氧预算的负面影响可以通过营养控制得到有效缓解。
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引用次数: 0
MnFe2O4/MoS2 catalyst used for ozonation: optimization and mechanism analysis of phenolic wastewater treatment. 用于臭氧处理的 MnFe2O4/MoS2 催化剂:酚类废水处理的优化和机理分析。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-33984-6
Haixia Wu, Xiao Han, Xinrui Guo, Yiyun Wen, Bin Zheng, Biming Liu

The performance of catalytic ability of MFe2O4/MoS2 in the ozonation process was investigated in this work. The synthesized MnFe2O4/MoS2 was optimize prepared and then characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, X-ray photo-electron spectroscopy, and magnetic saturation strength. The results showed that when Cphenol = 200 mg/L, initial pH = 9.0, Q = 0.10 L/min, and CMnFe2O4/MoS2 = 0.10 g/L, MnFe2O4/MoS2 addition improved the degradation efficiency of phenol by 20.0%. The effects of pH, catalyst dosage, and inorganic ions on the phenol removal by the MnFe2O4/MoS2 catalytic ozonation were investigated. Five cycle experiments proved that MnFe2O4/MoS2 had good recyclability and stability. MnFe2O4/MoS2 also showed good catalytic performance in the treatment of coal chemical wastewater pesticide wastewater. The MnFe2O4 doped with MoS2 could provide abundant surface active sites for ozone and promote the stable cycle of Mn2+/Mn3+and Fe2+/Fe3+, thus generating large amounts of •OH and improving the degradation of phenol by ozonation. The MnFe2O4/MoS2/ozonation treatment system provides a technical reference and theoretical basis for industrial wastewater treatment.

本研究考察了 MFe2O4/MoS2 在臭氧发生过程中的催化性能。优化制备了合成的 MnFe2O4/MoS2,并通过扫描电镜、透射电镜、X 射线衍射、X 射线光电子能谱和磁饱和强度对其进行了表征。结果表明,当苯酚 = 200 mg/L、初始 pH = 9.0、Q = 0.10 L/min、CMnFe2O4/MoS2 = 0.10 g/L 时,添加 MnFe2O4/MoS2 可使苯酚的降解效率提高 20.0%。研究了 pH 值、催化剂用量和无机离子对 MnFe2O4/MoS2 催化臭氧去除苯酚的影响。五个循环实验证明,MnFe2O4/MoS2 具有良好的可回收性和稳定性。MnFe2O4/MoS2 在处理煤化工废水农药废水中也表现出良好的催化性能。掺杂 MoS2 的 MnFe2O4 能为臭氧提供丰富的表面活性位点,促进 Mn2+/Mn3+ 和 Fe2+/Fe3+ 的稳定循环,从而产生大量 -OH,提高臭氧降解苯酚的效果。MnFe2O4/MoS2/o 臭氧处理系统为工业废水处理提供了技术参考和理论依据。
{"title":"MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> catalyst used for ozonation: optimization and mechanism analysis of phenolic wastewater treatment.","authors":"Haixia Wu, Xiao Han, Xinrui Guo, Yiyun Wen, Bin Zheng, Biming Liu","doi":"10.1007/s11356-024-33984-6","DOIUrl":"https://doi.org/10.1007/s11356-024-33984-6","url":null,"abstract":"<p><p>The performance of catalytic ability of MFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> in the ozonation process was investigated in this work. The synthesized MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> was optimize prepared and then characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, X-ray photo-electron spectroscopy, and magnetic saturation strength. The results showed that when C<sub>phenol</sub> = 200 mg/L, initial pH = 9.0, Q = 0.10 L/min, and C<sub>MnFe2O4/MoS2</sub> = 0.10 g/L, MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> addition improved the degradation efficiency of phenol by 20.0%. The effects of pH, catalyst dosage, and inorganic ions on the phenol removal by the MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> catalytic ozonation were investigated. Five cycle experiments proved that MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> had good recyclability and stability. MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub> also showed good catalytic performance in the treatment of coal chemical wastewater pesticide wastewater. The MnFe<sub>2</sub>O<sub>4</sub> doped with MoS<sub>2</sub> could provide abundant surface active sites for ozone and promote the stable cycle of Mn<sup>2+</sup>/Mn<sup>3+</sup>and Fe<sup>2+</sup>/Fe<sup>3+</sup>, thus generating large amounts of •OH and improving the degradation of phenol by ozonation. The MnFe<sub>2</sub>O<sub>4</sub>/MoS<sub>2</sub>/ozonation treatment system provides a technical reference and theoretical basis for industrial wastewater treatment.</p>","PeriodicalId":545,"journal":{"name":"Environmental Science and Pollution Research","volume":null,"pages":null},"PeriodicalIF":5.8,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141533246","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}
引用次数: 0
Removal of calcium and magnesium ions from reverse osmosis concentrate using a two-stage precipitation with carbonation process. 利用碳酸化两级沉淀工艺去除反渗透浓缩物中的钙镁离子。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-34203-y
Yucheng Liu, Mengke Zhu, Xinghu Ji, Zhiyou Tan, Zhike He

The reverse osmosis (RO) technique has been extensively employed in the advanced treatment of industrial water and wastewater. However, this process results in the production of a significant quantity of reverse osmosis concentrate (ROC), which contains high levels of salinity and organic contaminants, thereby posing serious environmental problems. This study reported a two-stage precipitation process utilizing quicklime (CaO) and caustic soda (NaOH) in conjunction with air blowing (carbonation) for the removal of Ca2+ and Mg2+ from real brackish water ROC of factory. In stage I, the CaO precipitation-carbonation process was employed to eliminate the majority of Ca2+ from the ROC, while leaving Mg2+ virtually unaffected, yielding high-purity CaCO3 precipitates. In stage II, the NaOH precipitation method was utilized to eliminate the remaining Ca2+ and Mg2+ from the ROC. It was demonstrated that under optimal conditions, the removal rates of Ca2+ and Mg2+ exceeded 97%. Finally, the characterization of precipitates demonstrated the generation of high-purity CaCO3 precipitates in stage I, as well as the formation of CaCO3 and Mg(OH)2 precipitates in stage II. The results confirmed the feasibility of employing the two-stage precipitation with carbonation process to economically treat ROC and enable its reuse, offering valuable insights for the treatment of industrial wastewater.

反渗透(RO)技术已被广泛应用于工业用水和废水的高级处理。然而,该工艺会产生大量反渗透浓缩物(ROC),其中含有大量盐分和有机污染物,从而带来严重的环境问题。本研究报告了一种利用生石灰(CaO)和烧碱(NaOH)并结合吹气(碳化)的两阶段沉淀工艺,用于去除工厂实际咸水 ROC 中的 Ca2+ 和 Mg2+。在第一阶段,采用 CaO 沉淀-碳化工艺去除 ROC 中的大部分 Ca2+,同时几乎不影响 Mg2+,得到高纯度的 CaCO3 沉淀。在第二阶段,利用 NaOH 沉淀法消除 ROC 中剩余的 Ca2+ 和 Mg2+。结果表明,在最佳条件下,Ca2+ 和 Mg2+ 的去除率超过 97%。最后,沉淀物的表征表明,在第一阶段生成了高纯度的 CaCO3 沉淀物,在第二阶段形成了 CaCO3 和 Mg(OH)2 沉淀物。研究结果证实了采用两阶段沉淀加碳酸化工艺经济地处理 ROC 并实现其再利用的可行性,为工业废水的处理提供了宝贵的见解。
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引用次数: 0
Retraction Note: The detoxification of heavy metals from aqueous environment using nano-photocatalysis approach: a review. 撤稿说明:利用纳米光催化方法对水环境中的重金属进行解毒:综述。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-34257-y
Muhammad Bilal Tahir, Habiba Kiran, Tahir Iqbal
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引用次数: 0
A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials. 作为正极材料的 [111] SiC 纳米线的表面锂效应理论研究。
IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-07-05 DOI: 10.1007/s00894-024-06043-7
Xin Tang, Wanjun Yan, Tinghong Gao, Junjie Wang, Yutao Liu, Xinmao Qin

Context: Silicon carbide nanowires (SiCNWs) are considered a promising alternative material for application in lithium-ion batteries, with researchers striving to develop new electrode materials that exhibit high capacity and high charge/discharge rate performance. To gain a deeper understanding of the application of SiCNWs in semiconductor material science and energy supply fields, we investigated the effects of nanoscale and surface lithiation on the electrical and mechanical properties of SiCNWs grown along the [111] direction. First-principles calculation was used to study their geometries, electronic structures, and associated electrochemical properties. Herein, we considered SiCNWs with full hydrogen passivation, full lithium passivation, and mixed passivation at different sizes. The formation energy indicates that the stability of SiCNWs increases with the increasing diameter, and the surface-lithiated SiC nanowires (Li-SiCNWs) are found to be energetically stable. The mixed passivated SiCNWs exhibit the properties of indirect band gap with the increase of lithium atoms on the surface, while the fully lithium passivated nanowires exhibit metallic behavior. Charge analysis shows that a portion of the electrons on the lithium atoms are transferred to the surface atoms of the nanowires and electrons prefer to cluster more near the C atoms. Additionally, Li-SiCNWs still have good mechanical resistance during the lithiation process. The stable open-circuit voltage range and theoretical capacity of these SiCNWs indicate their suitability as anode materials.

Method: In this study, Materials Studio 8.0 was used to construct the models of the SiCNWs. And all the density functional theory (DFT) calculations were performed by the Vienna ab initio Simulation Package (VASP). The self-consistent field calculations are performed over a Monkhorst-Pack net of 1 × 1 × 6 k-points. The energy convergence criteria for the self-consistent field calculation were set to 10-5 eV/atom with a cutoff energy of 400 eV.

背景:碳化硅纳米线(SiCNWs)被认为是锂离子电池中一种很有前途的替代材料,研究人员正在努力开发具有高容量和高充放电率性能的新型电极材料。为了深入了解 SiCNW 在半导体材料科学和能源供应领域的应用,我们研究了纳米尺度和表面锂化对沿 [111] 方向生长的 SiCNW 的电气和机械性能的影响。我们利用第一性原理计算来研究它们的几何形状、电子结构和相关的电化学特性。在此,我们考虑了不同尺寸的全氢钝化、全锂钝化和混合钝化的 SiCNW。形成能表明,SiCNWs 的稳定性随直径的增大而增加,表面锂化的 SiC 纳米线(Li-SiCNWs)在能量上是稳定的。随着表面锂原子的增加,混合钝化的 SiCNW 表现出间接带隙的特性,而完全锂钝化的纳米线则表现出金属特性。电荷分析表明,锂原子上的部分电子转移到了纳米线的表面原子上,电子更倾向于聚集在 C 原子附近。此外,锂硅碳纳米管在锂化过程中仍具有良好的机械阻抗。这些 SiCNWs 稳定的开路电压范围和理论容量表明它们适合用作正极材料:本研究使用 Materials Studio 8.0 构建了 SiCNWs 的模型。所有的密度泛函理论(DFT)计算均由维也纳非线性模拟软件包(VASP)完成。自洽场计算是在 1 × 1 × 6 k 点的 Monkhorst-Pack 网中进行的。自洽场计算的能量收敛标准设定为 10-5 eV/原子,截止能量为 400 eV。
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引用次数: 0
Contamination levels and ecological risk assessment of phthalate esters (PAEs) in the aquatic environment of Chaohu Lake. 巢湖水生环境中邻苯二甲酸酯(PAEs)的污染水平和生态风险评估。
IF 5.8 3区 环境科学与生态学 N/A ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1007/s11356-024-34175-z
Yafang Mei, Wentao Yang, Shuchuan Peng, Wu Kuang

Phthalate esters (PAEs), widely recognized as synthetic organic compounds with extensive production and utilization, are known to disrupt physiological processes in both animals and humans, even at low environmental concentrations. This study investigated the occurrence, distribution, and potential ecological risk of five representative PAEs (DMP, Dimethyl phthalate; DEP, Diethyl phthalate; DBP, Dibutyl phthalate; DiBP, Diisobutyl phthalate; DEHP, Bis(2-ethylhexyl) phthalate) in a typical lake (Chaohu Lake, China). It was found that PAEs were detected in both the aqueous (1.09-6.402 µg/L) and solid phases (0.827-6.602 µg/g) of Chaohu Lake. Notably, DiBP and DBP were the predominant PAEs in the water, and DiBP and DEHP were the most prevalent in the sediments. The concentrations of PAEs exhibited significant seasonal variations in the aqueous phases, with total PAEs in summer being nearly twice those in winter. Toxicity assessments revealed that DEHP, DBP, and DiBP posed high risks to the survival of three indicator organisms (algae, Daphnia, and fish) in the aqueous phase. In the solid phase, the exceeding rate of DiBP was as high as 92.9%. On the other hand, DBP and DEHP generally presenting moderate risk, although some sites were identified as high-risk. This study's analysis of PAEs concentrations in Chaohu Lake reveals a discernible increasing trend when compared with historical data. These findings underscore the urgent need for interventions to mitigate the ecological threats posed by PAEs in Chaohu Lake.

众所周知,邻苯二甲酸酯(PAEs)是一种广泛生产和使用的合成有机化合物,即使在环境浓度较低的情况下,也会扰乱动物和人类的生理过程。本研究调查了典型湖泊(中国巢湖)中五种代表性 PAEs(DMP,邻苯二甲酸二甲酯;DEP,邻苯二甲酸二乙酯;DBP,邻苯二甲酸二丁酯;DiBP,邻苯二甲酸二异丁酯;DEHP,邻苯二甲酸二(2-乙基己酯))的发生、分布和潜在生态风险。研究发现,在巢湖的水相(1.09-6.402 µg/L)和固相(0.827-6.602 µg/g)中都检测到了 PAEs。值得注意的是,DiBP 和 DBP 是水体中最主要的 PAEs,而 DiBP 和 DEHP 则是沉积物中最常见的 PAEs。水相中 PAEs 的浓度有明显的季节性变化,夏季的 PAEs 总量几乎是冬季的两倍。毒性评估显示,在水相中,DEHP、DBP 和 DiBP 对三种指示生物(藻类、水蚤和鱼类)的存活具有很高的风险。在固相中,DiBP 的超标率高达 92.9%。另一方面,DBP 和 DEHP 一般呈中度风险,但也有一些地点被确定为高风险。本研究对巢湖中 PAEs 浓度的分析表明,与历史数据相比,巢湖中 PAEs 的浓度呈明显上升趋势。这些发现表明,迫切需要采取干预措施,以减轻 PAEs 对巢湖生态环境的威胁。
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