Mn

Mn
  • 文章类型: Case Reports
    住在同一所房子里的两只无关的狗,包括一只11岁的狗,女性斯派德,混种狗和一个7岁的孩子,女性斯派德,混合品种狗摄入约75粒人类关节健康补充剂(LigaplexI;标准过程,WI,美国)。在两只狗之间总共摄入了2,062mg的锰。狗1出现急性暴发性肝衰竭和严重的凝血病,导致肝骨折和血腹部放血。从摄入联合健康补充剂到死亡的估计最长时间为36至48小时。组织学检查显示严重的门静脉周围肝坏死,轻度证据表明肝脏疾病和肾小管上皮坏死。肝脏和肾脏组织中的锰浓度严重升高。狗2出现严重的急性肝损伤并住院6天。住院期间提供的治疗包括静脉输液,maropitant,泮托拉唑,N-乙酰半胱氨酸,维生素C,S-腺苷甲硫氨酸,和水飞蓟宾.狗长期用S-腺苷甲硫氨酸治疗,水飞蓟宾,熊果二醇,和维生素C。在第44天进行的重新检查检查中发生了临床和生化分辨率。兽医文献仅包括2份报告,其中包含3只描述急性锰中毒的狗。这里,我们提供了2只在摄入人类关节健康补充剂后发生锰诱导中毒的狗的详细描述。
    Two unrelated dogs residing in the same house including an 11-year-old, female spayed, mixed breed dog and a 7-year-old, female spayed, mixed breed dog ingested approximately 75 capsules of a human joint health supplement (Ligaplex I; Standard Process, WI, USA). A total of 2,062 mg of manganese was ingested between both dogs. Dog 1 developed acute fulminant liver failure and a severe coagulopathy that led to hepatic fractures and exsanguination from hemoabdomen. The estimated maximum time from ingestion of the joint health supplement to death was 36 to 48 h. Histologic examination revealed severe periportal hepatic necrosis with mild evidence of preexisiting liver disease and renal tubular epithelial necrosis. Manganese concentrations in liver and kidney tissue were severely increased. Dog 2 developed a severe acute liver injury and was hospitalized for 6 days. Therapies provided during hospitalization included intravenous fluids, maropitant, pantoprazole, N-acetylcysteine, vitamin C, S-adenosylmethionine, and silybin. The dog was treated long-term with S-adenosylmethionine, silybin, ursodiol, and vitamin C. Clinical and biochemical resolution occurred on the recheck examination that took place on day 44. The veterinary literature is comprised of only 2 reports containing 3 dogs that describe acute manganese intoxication. Here, we provide a detailed description of 2 dogs that developed manganese-induced toxicosis after ingestion of a human joint health supplement.
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  • 文章类型: Journal Article
    锰(Mn)在地下水中特别受关注,因为低水平的长期暴露于饮用水中的锰水溶液浓度会导致各种健康和神经发育影响。全球大部分人口依赖来自喀斯特含水层的饮用水。因此,我们试图通过调查谢南多厄山谷来评估喀斯特锰污染的相对风险,VA地区,因为它被岩溶和非岩溶含水层所淹没,而且大部分人口都依赖水井和泉水。在整个雪兰多厄山谷收集了水和土壤样本,补充国家水信息系统和弗吉尼亚家庭水质计划中现有的井水和春季数据,总共1815口井和119个弹簧。使用X射线荧光和MnK-EdgeX射线吸收近边缘结构光谱法分析土壤。土壤类型等因素,土壤地球化学,和含水层岩性与每个位置相关联,以确定是否与含水锰浓度存在相关性。分析饮用水水源中锰的分布表明,相对于慢性锰暴露,岩溶含水层内的水井和泉水是优选的。白云岩和石灰岩含水层中<4.9%的水井和泉水超过100ppbMn,虽然砂岩和页岩含水层的风险更高,>20%的井超过100ppbMn。相关土壤的地球化学以及与各种水文和地质特征的空间关系表明,水与含水层岩性和土壤的相互作用有助于水中的锰浓度。泉水中的锰水溶液与土壤中的锰之间的关系表明,锰水溶液的增加与土壤锰(IV)的减少有关。这些结果表明氧化还原条件对该区域中的Mn起主要控制作用。
    Manganese (Mn) is of particular concern in groundwater, as low-level chronic exposure to aqueous Mn concentrations in drinking water can result in a variety of health and neurodevelopmental effects. Much of the global population relies on drinking water sourced from karst aquifers. Thus, we seek to assess the relative risk of Mn contamination in karst by investigating the Shenandoah Valley, VA region, as it is underlain by both karst and non-karst aquifers and much of the population relies on water wells and spring water. Water and soil samples were collected throughout the Shenandoah Valley, to supplement pre-existing well water and spring data from the National Water Information System and the Virginia Household Water Quality Program, totaling 1815 wells and 119 springs. Soils were analyzed using X-ray fluorescence and Mn K-Edge X-ray absorption near-edge structure spectroscopy. Factors such as soil type, soil geochemistry, and aquifer lithology were linked with each location to determine if correlations exist with aqueous Mn concentrations. Analyzing the distribution of Mn in drinking water sources suggests that water wells and springs within karst aquifers are preferable with respect to chronic Mn exposure, with < 4.9% of wells and springs in dolostone and limestone aquifers exceeding 100 ppb Mn, while sandstone and shale aquifers have a heightened risk, with > 20% of wells exceeding 100 ppb Mn. The geochemistry of associated soils and spatial relationships to various hydrologic and geologic features indicates that water interactions with aquifer lithology and soils contribute to aqueous Mn concentrations. Relationships between aqueous Mn in spring waters and Mn in soils indicate that increasing aqueous Mn is correlated with decreasing soil Mn(IV). These results point to redox conditions exerting a dominant control on Mn in this region.
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  • 文章类型: Journal Article
    电解锰渣(EMR)的大量堆存造成了严重的环境污染。在这项研究中,EMR,煤矸石(CG),以粉煤灰(FA)为原料,基于Design-Expert混合料设计得到最佳配合比。活化剂模量的影响,液固比(L/S),研究了固化温度对地质聚合物力学性能的影响。结果表明,所制备的地质聚合物的抗压强度为12.0MPa,在EMR:CG:FA=0.43:0.34:0.23,L/S=0.9,固化温度为60°C的条件下,Mn的浸出28d为0.123mg/L,固化时间为24h。这表明地质聚合物是一种具有高抗压强度的环保材料。地质聚合物的矿物组成主要是水合硅酸钙和地质聚合物凝胶。此外,更稳定的新矿物相,生成了MnSiO3。傅里叶变换红外(FTIR)光谱图显示1100m-1处的峰移至1112cm-1,这表明发生了地质聚合反应。通过扫描电镜(SEM)和能量色散谱(EDS)分析,确定地质聚合产生了大量具有相对致密结构的无定形凝胶状物质,主要元素是氧气,硅,铝,钙,和钠。
    The massive stockpiling of electrolytic manganese residue (EMR) has caused serious environmental pollution. In this study, EMR, coal gangue (CG), and fly ash (FA) were used as raw materials to obtain the optimal mix ratio based on Design-Expert mixture design. The effects of activator modulus, liquid-solid (L/S) ratio, and curing temperature on the mechanical properties of geopolymers were investigated. The results showed that the compressive strength of the prepared geopolymer was 12.0 MPa, and the 28d leaching of Mn was 0.123 mg/L under the conditions of EMR:CG:FA = 0.43:0.34:0.23, L/S = 0.9, a curing temperature of 60 °C, and a curing time of 24 h. This indicates that the geopolymer is an environmentally friendly material with high compressive strength. The mineral composition of the geopolymer is mainly hydrated calcium silicate and geopolymer gel. In addition, a more stable new mineral phase, MnSiO3, was generated. The Fourier transform infrared (FTIR) spectrogram showed that the peak at 1100 m-1 was shifted to 1112 cm-1, which indicated that a geopolymerization reaction had occurred. Through scanning electron microscopy (SEM) and energy dispersive spectrum (EDS) analysis, it was identified that the geopolymerization produced a large amount of amorphous gelatinous substances with a relatively dense structure, the major elements being oxygen, silicon, aluminum, calcium, and sodium.
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  • 文章类型: Journal Article
    人工湿地(CWs)是受自然湿地启发的污染物处理设计,被广泛用于去除常见污染物。研究重点在于锰(Mn)在环境中的循环,以增强CW内的污染物去除。本文对了解锰在化学武器中的作用和影响的最新进展进行了全面回顾,基于2002年至2021年的文献检索。CW中的生态风险评估和重金属成为当前研究领域。CW内的Mn源主要包括自然沉积,重金属废水,故意添加。Mn(II)和Mn(IV)之间的循环促进了CW内增强的废水处理。此外,采用锰基质证明有效减少氨氮废水,有机污染物,以及重金属,如Cd和Pb,从而切实解决复杂的污染挑战。为了全面分析影响系统性能的因素,两个内部因素(生物物种,设计参数,pH值,等。)和外部因素(季节性气候变化,降水模式,紫外线辐射暴露,等。)进行了讨论。在这些因素中,微生物,污染物,和温度是最重要的影响因素,强调了这些因素对湿地运行的重要性。最后,本文探讨了植物对锰的吸收以及植物在面临锰中毒或缺乏情况时采用的应对策略。当利用锰调节人工湿地时,考虑相关植物的耐受水平是至关重要的。此外,该研究预测未来的研究热点包括高效催化技术,矩阵填充法,涉及锰纳米材料的资源化利用方法的制备。
    Constructed wetlands (CWs) are a pollutant treatment design inspired by natural wetlands and are widely utilized for the removal of common pollutants. The research focus lies in the circulation of manganese (Mn) in the environment to enhance pollutant removal within CWs. This paper provides a comprehensive review of recent advancements in understanding the role and effects of Mn in chemical weapons, based on literature retrieval from 2002 to 2021. Ecological risk assessment and heavy metals within CWs emerge as current areas of research interest. Mn sources within CWs primarily include natural deposition, heavy metal wastewater, and intentional addition. The cycling between Mn(II) and Mn(IV) facilitates enhanced wastewater treatment within CWs. Moreover, employing a Mn matrix proves effective in reducing ammonia nitrogen wastewater, organic pollutants, as well as heavy metals such as Cd and Pb, thereby addressing complex pollution challenges practically. To comprehensively analyze influencing factors on the system\'s performance, both internal factors (biological species, design parameters, pH levels, etc.) and external factors (seasonal climate variations, precipitation patterns, ultraviolet radiation exposure, etc.) were discussed. Among these factors, microorganisms, pollutants, and temperature are the most important influencing factors, which emphasizes the importance of these factors for wetland operation. Lastly, this paper delves into plant absorption of Mn along with coping strategies employed by plants when faced with Mn poisoning or deficiency scenarios. When utilizing Mn for the regulation of constructed wetlands, it is crucial to consider the tolerance levels of associated plant species. Furthermore, the study predicts future research hotspots encompass high-efficiency catalysis techniques, matrix-filling approaches, and preparation of resource utilization methods involving Mn nanomaterials.
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  • 文章类型: Journal Article
    骨疾病的发生率在世界范围内稳步增加。骨组织工程(BTE)已成为骨缺损常规治疗的有希望的替代方法,能够促进骨再生的发育骨支架。在这项研究中,基于离子取代磷酸钙的仿生支架,来源于墨鱼的骨头,使用水热法制备。为了合成Mn2+取代的支架,使用了三种不同的锰浓度(对应于1、2.5和5mol%的Mn将Ca置换成羟基磷灰石)。此外,同时添加等摩尔量(1摩尔%)的两种(Mg2和Sr2)或三种离子(Mn2,Mg2+,和Sr2+)进行。一种化学物质,结构,并使用X射线衍射进行形态表征,傅里叶变换红外光谱,和扫描电子显微镜。离子取代对晶格参数的影响,微晶尺寸,并讨论了检测相的分数。多取代(Mn2+,Mg2+,和Sr2)支架使用简单的真空浸渍用聚己内酯(PCL)涂覆。人骨髓间充质干细胞(hMSCs)的分化,在PCL涂层支架上培养,用组织学评估,免疫组织化学,和逆转录定量聚合酶链反应分析。胶原蛋白I的表达,碱性磷酸酶,并检测牙本质基质蛋白1。讨论了PCL涂层对hMSCs行为的影响。
    The occurrence of bone disorders is steadily increasing worldwide. Bone tissue engineering (BTE) has emerged as a promising alternative to conventional treatments of bone defects, developing bone scaffolds capable of promoting bone regeneration. In this research, biomimetic scaffolds based on ion-substituted calcium phosphates, derived from cuttlefish bone, were prepared using a hydrothermal method. To synthesize Mn2+-substituted scaffolds, three different manganese concentrations (corresponding to 1, 2.5, and 5 mol% Mn substitutions for Ca into hydroxyapatite) were used. Also, syntheses with the simultaneous addition of an equimolar amount (1 mol%) of two (Mg2+ and Sr2+) or three ions (Mn2+, Mg2+, and Sr2+) were performed. A chemical, structural, and morphological characterization was carried out using X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. The effects of the ion substitutions on the lattice parameters, crystallite sizes, and fractions of the detected phases were discussed. Multi-substituted (Mn2+, Mg2+, and Sr2+) scaffolds were coated with polycaprolactone (PCL) using simple vacuum impregnation. The differentiation of human mesenchymal stem cells (hMSCs), cultured on the PCL-coated scaffold, was evaluated using histology, immunohistochemistry, and reverse transcription-quantitative polymerase chain reaction analyses. The expression of collagen I, alkaline phosphatase, and dentin matrix protein 1 was detected. The influence of PCL coating on hMSCs behavior is discussed.
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  • 文章类型: Journal Article
    镉(Cd)在水田壳(PC)表面形成时积累在水晶矿中。含Cd水晶矿的稳定性受环境因素的影响,失稳的褐铁矿释放出溶解的Cd。我们报告了pH值的影响,草酸,和光照对含Cd的褐铁矿的溶解作用。我们发现,在pH4.0,光照和0.20mol/L草酸下,溶解的Cd和锰(Mn)的比例在24小时后达到峰值,分别为2978.0μg/g和326.8mg/g,分别。3个环境因子对含Cd水铁矿的溶出影响顺序为:pH>草酸>光照。在溶解过程中,Cd和Mn不同时溶解,溶液中溶解的Cd/Mn比明显低于原始矿物(33.5×10-3)。与Mn相比,强酸性(pH4.0-5.0)抑制Cd溶解,溶解的Cd/Mn比为5-10×10-3。温和的酸度(pH6.0)弱抑制,Cd/Mn比为6-15×10-3。在碱性(pH8.0)草酸盐环境中,光照抑制Cd溶解,由于草酸盐和碳酸盐形成的产物的稳定性,Cd/Mn比率随时间而降低,Cd比Mn形成的更稳定。我们的发现将为稻田中与PC相关的Cd的迁移和转化提供见解。
    The cadmium (Cd) accumulates in birnessite as it forms on the surface of paddy crusts (PC). The stability of Cd-containing birnessite is influenced by environmental factors, and destabilized birnessite releases dissolved Cd. We report the effects of pH, oxalic acid, and light on the dissolution of Cd-containing birnessite. We found that at pH 4.0, with light and 0.20 mol/L oxalic acid, the ratio of dissolved Cd and manganese (Mn) peaked after 24 h at 2978.0 μg/g and 326.8 mg/g, respectively. The three environmental factors affected the dissolution of Cd-containing birnessite in the following order: pH > oxalic acid > light. During dissolution process, Cd and Mn did not dissolve simultaneously, and the dissolved Cd/Mn ratio in the solution was significantly lower than that of the pristine mineral (33.5 × 10-3). Compared with Mn, Cd dissolution was inhibited by strong acidity (pH 4.0-5.0), and the dissolved Cd/Mn ratio was 5-10 × 10-3. Mild acidity (pH 6.0) was weakly inhibitory, with a Cd/Mn ratio of 6-15 × 10-3. In an alkaline (pH 8.0) oxalate environment, light illumination inhibited Cd dissolution, and the Cd/Mn ratio decreased over time due to the stability of the products formed by oxalate and carbonate, with Cd being more stable than those formed by Mn. Our findings would provide insights into the migration and transformation of PC-associated Cd in paddy fields.
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  • 文章类型: Journal Article
    锰(Mn)是维持人体稳态的必需微量营养素,而过量的锰暴露会导致神经系统疾病。使用体外和体内模型,研究由Mn暴露引起的ROS升高和焦亡之间是否存在关联。我们暴露了BV2和N2a,代表大脑中的小胶质细胞和神经母细胞瘤细胞,分别,不同浓度的锰24小时。锰暴露后,我们评估了细胞形态,乳酸脱氢酶的水平,和细胞ROS水平。通过管饲法将C57BL/6雄性小鼠暴露于0-100mg/kgMnCl2·4H2O中12周。检查海马中包括caspase3和GSDME的焦亡蛋白的表达水平。我们发现Mn暴露导致N2a和BV2细胞中细胞ROS和Caspase3和GSDME蛋白表达水平升高。通过抑制Caspase3表达或ROS产生来钝化焦亡水平。在体内模型中,Caspase3和GSDME的蛋白质水平也依赖于Mn浓度而增加。这些发现表明,Mn暴露引起的神经元焦亡可能是通过ROS刺激的Caspase3-GSDME途径发生的。此外,利用靶向Caspase3或ROS的抑制剂可以提供针对Mn诱导的毒性的保护。
    Manganese (Mn) is an essential micronutrient in maintaining homeostasis in the human body, while excessive Mn exposure can lead to neurological disorders. To investigate whether there is an association between elevated ROS and pyroptosis caused by Mn exposure using both in vitro and in vivo models. We exposed BV2 and N2a, which represent microglial cells and Neuroblastoma cells in the brain, respectively, to different concentrations of Mn for 24 h. Following Mn exposure, we assessed cell morphology, levels of lactate dehydrogenase, and cellular ROS levels. C57BL/6 male mice were exposed to 0-100 mg/kg MnCl2·4H2O for 12 weeks through gavage. The expression level of pyroptosis proteins including caspase3 and GSDME in the hippocampus was examined. We found that Mn exposure resulted in elevated levels of cellular ROS and protein expression of Caspase3 and GSDME in both N2a and BV2 cells. The pyroptosis levels were blunted by either inhibiting Caspase3 expression or ROS production. In the in vivo model, protein levels of Caspase3 and GSDME also increased dependent of Mn concentrations. These findings suggested that neuronal pyroptosis induced by Mn exposure may occur through the ROS-stimulated Caspase3-GSDME pathway. Moreover, utilizing inhibitors targeting Caspase3 or ROS may provide protection against Mn-induced toxicity.
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  • 文章类型: Journal Article
    植物柠檬酸盐转运蛋白,矿物质营养吸收和稳态的功能,通常属于多药物和有毒的复合挤压转运蛋白家族。我们鉴定并功能表征了水稻(水稻)柠檬酸盐转运蛋白,OsCT1,它不同于已知的植物柠檬酸盐转运蛋白,在结构上与水稻硅转运蛋白接近。结构域分析显示,OsCT1携带细菌柠檬酸盐-金属转运蛋白结构域,CitMHS.OsCT1在非洲爪狼卵母细胞中表达时显示出柠檬酸盐外排活性,并位于细胞质膜上。它在水稻的芽和生殖组织中高度表达,其启动子活性在脉管系统周围的细胞中可见。OsCT1敲除(KO)品系显示出芽和根分泌物中柠檬酸盐含量降低,而过表达(OE)系显示出较高的柠檬酸盐从其根部渗出。Further,KO和OE品系显示锰(Mn)分布的变化,导致其农艺性状发生变化。在不足的条件下(Mn充足的条件,然后进行8天的0μmMnCl2·4H2O处理),发现在KO生产线上,向新叶子供应锰被阻塞。磷(P)分布没有显着差异;然而,在营养阶段,KO中的P吸收减少,而OE系中的P吸收增加。Further,非洲爪的卵母细胞实验表明,OsCT1可以与锰一起流出柠檬酸盐。这样,我们提供了对植物中柠檬酸盐-金属运输的机制及其在矿物质稳态中的作用的见解,与它们的细菌对应物保持保守。
    The plant citrate transporters, functional in mineral nutrient uptake and homeostasis, usually belong to the multidrug and toxic compound extrusion transporter family. We identified and functionally characterized a rice (Oryza sativa) citrate transporter, OsCT1, which differs from known plant citrate transporters and is structurally close to rice silicon transporters. Domain analysis depicted that OsCT1 carries a bacterial citrate-metal transporter domain, CitMHS. OsCT1 showed citrate efflux activity when expressed in Xenopus laevis oocytes and is localized to the cell plasma membrane. It is highly expressed in the shoot and reproductive tissues of rice, and its promoter activity was visible in cells surrounding the vasculature. The OsCT1 knockout (KO) lines showed a reduced citrate content in the shoots and the root exudates, whereas overexpression (OE) line showed higher citrate exudation from their roots. Further, the KO and OE lines showed variations in the manganese (Mn) distribution leading to changes in their agronomical traits. Under deficient conditions (Mn-sufficient conditions followed by 8 days of 0 μm MnCl2  · 4H2 O treatment), the supply of manganese towards the newer leaf was found to be obstructed in the KO line. There were no significant differences in phosphorus (P) distribution; however, P uptake was reduced in the KO and increased in OE lines at the vegetative stage. Further, experiments in Xenopus oocytes revealed that OsCT1 could efflux citrate with Mn. In this way, we provide insights into a mechanism of citrate-metal transport in plants and its role in mineral homeostasis, which remains conserved with their bacterial counterparts.
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  • 文章类型: Journal Article
    测定持续生长的生物结构如耳石中的微量元素浓度,胡须,牙齿可以为生理和个体发育过程提供重要的见解。我们检查了11种微量元素的浓度(Li,Mg,Mn,Cu,Zn,Se,Rb,Sr,Cs,Ba,Pb)在66个加拿大东部北极白鲸(Delphinapterusleuas)的牙齿的年度牙本质生长层组(GLGs)中。这些微量元素中的一些在生命早期显示出清晰一致的模式,尽管女性或男性的微量元素数据中几乎没有长期趋势或信号。胎儿牙本质中Sr和Ba浓度的大变化反映在发育中的白鲸牙齿中元素沉积的子宫变化中。在出生后的头几年中,这些元素的显着变化可能与护理和随后的断奶有关。Mg,Mn,和锌在早期生命中也显示出清晰一致的模式,与牙本质稳定氮同位素(δ15N)数据密切相关,提示这些元素值得进一步研究,作为研究护理和断奶的潜在工具。Zn和Pb的沉积模式,与太平洋雌性海象(Odobenusrosmarusdivergens)的性成熟有关,白鲸牙齿不一致。一些个体(包括雄性)显示出与雌性海象中观察到的图案非常相似,而许多动物没有,也许是因为他们还没有达到性成熟。生命最初几年后,微量元素沉积缺乏清晰的模式可能是由于汇集了二十多年来收集的多个种群/地区的样本。但也可能表明元素浓度主要是由其他因素驱动的,生命后期的外在过程,并可能用作环境要素浓度的生物监测者或描绘种群结构的工具。
    Determination of trace element concentrations in continuously growing biological structures such as otoliths, whiskers, and teeth can provide important insight into physiological and ontogenetic processes. We examined concentrations of 11 trace elements (Li, Mg, Mn, Cu, Zn, Se, Rb, Sr, Cs, Ba, Pb) in the annual dentine growth layer groups (GLGs) of teeth of 66 Eastern Canadian Arctic belugas (Delphinapterus leucas). Several of these trace elements displayed clear and consistent patterns in early life, though few longer term trends or signals were present in trace element data for either females or males. Large changes in Sr and Ba concentrations in fetal dentine reflected in utero shifts in element deposition in the teeth of developing belugas. Marked changes in these elements during the first years after birth were likely associated with the onset of nursing and subsequent weaning. Mg, Mn, and Zn also displayed clear and consistent patterns in early life that correlated strongly with dentine stable nitrogen isotope (δ15N) data, suggesting these elements merit further study as potential tools for studying nursing and weaning. Depositional patterns of Zn and Pb, which have been linked to sexual maturation in female Pacific walruses (Odobenus rosmarus divergens), were inconsistent in beluga teeth. Some individuals (including males) displayed patterns strongly resembling those observed in female walruses, whereas many animals did not, perhaps because they had not yet reached sexual maturity. The lack of clear patterns in trace element deposition after the first few years of life may have resulted from pooling samples from multiple populations/regions collected across more than two decades, but may also indicate that elemental concentrations are primarily driven by other, extrinsic processes later in life, and might be useful as biomonitors of environmental element concentrations or tools for delineating population structure.
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  • 文章类型: Journal Article
    在这项研究中,热力学稳定性,嵌入电压,体积变化率,电子结构性质,锰的力学性能和锂离子扩散特性,使用基于密度泛化理论的第一性原理方法研究了N共掺杂LiFePO4材料。结果表明,掺杂体系具有较低的形成能,材料满足热力学稳定性标准。在脱锂过程中,掺杂材料的体积变化率降低,循环性能提高,但电池能量密度略有下降。还发现N的掺杂导致材料从p型半导体转变为N型半导体,而Mn和N的掺杂导致杂质带的产生,带隙变窄和电导率增加。同时,Mn,N共掺杂大大提高了材料的延展性,抑制微裂纹的产生,并降低剪切变形的可能性。此外,值得注意的是,掺杂体系的锂离子扩散能垒降低,这预测了锂离子在掺杂系统中的扩散速率的增加。
    In this study, the thermodynamic stability, embedding voltage, volume change rate, electronic structure properties, mechanical properties and lithium-ion diffusion characteristics of the Mn, N co-doped LiFePO4 material are investigated using a first-principles approach based on density generalization theory. The results show that the doped system has a low formation energy and the material meets the thermodynamic stability criteria. During the de-lithium process, the volume change rate of the doped material decreases and the cycling performance is improved, but the battery energy density decreases slightly. It is also found that the doping of N led to the transformation of the material from a p-type semiconductor to an N-type semiconductor, while the doping of Mn and N lead to the creation of impurity bands, narrowing of the band gap and an increase in conductivity. At the same time, Mn, N co-doping greatly improve the ductility of the material, suppress the generation of microcracks, and reduce the possibility of shear deformation. In addition, it is noteworthy that the lithium-ion diffusion energy barrier of the doped system is reduced, which predicts an increase in the diffusion rate of lithium ions in the doped system.
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