Modeling

建模
  • 文章类型: Journal Article
    金属-绝缘体-半导体(MIS)结构具有促进光电化学(PEC)反应的巨大潜力,例如水的分解和二氧化碳的减少,用化学键储存太阳能。半导体吸收光子,产生电子-空穴对;绝缘体促进电荷分离;并且金属收集所需电荷并促进其在电化学反应中的使用。尽管有这些吸引人的特点,MIS光电极受其光电压的显著限制,从光子吸收产生的电压减去跨绝缘体的电势降的组合。在这里,我们使用载体的多尺度连续体建模,电解质,和界面传输,以确定减轻绝缘体上的有害电位降并实现高MIS光电压的策略。为此,我们对采用平面Ni膜或Ni纳米颗粒(np-MIS)的Ni/SiO2/n-Si光阳极进行建模,并使用实验极化曲线和文献中的光电压测量来验证这两种模型。模拟表明,与MIS结构相比,np-MIS结构的绝缘体电位降较低,因此可以实现更高的光电压,因为电解质可以屏蔽在半导体和绝缘体之间缺陷状态下捕获的电荷。这种电解质电荷屏蔽现象可以通过使用低负载或小纳米颗粒来进一步利用,这不仅使界面电位降最小化,而且通过实现更多的光吸收来改善光电流。这些见解有助于优化np-MIS结构以实现可持续能源转换。
    A metal-insulator-semiconductor (MIS) structure holds great potential to promote photoelectrochemical (PEC) reactions, such as water splitting and CO2 reduction, for the storage of solar energy in chemical bonds. The semiconductor absorbs photons, creating electron-hole pairs; the insulator facilitates charge separation; and the metal collects the desired charge and facilitates its use in the electrochemical reaction. Despite these attractive features, MIS photoelectrodes are significantly limited by their photovoltage, a combination of the voltage generated from photon absorption minus the potential drop across the insulator. Herein, we use multiscale continuum modeling of the carrier, electrolyte, and interfacial transport to identify strategies for mitigating the deleterious potential drop across the insulator and enabling high MIS photovoltages. To this end, we model Ni/SiO2/n-Si photoanodes that employ a planar Ni film or Ni nanoparticles (np-MIS) and validate both models using experimental polarization curves and photovoltage measurements from the literature. The simulations reveal that the insulator potential drop is lower and hence achieves higher photovoltages for np-MIS structures than MIS structures because the electrolyte screens charge trapped at defect states between the semiconductor and the insulator. This electrolyte charge screening phenomenon can be further leveraged by using low loadings or small nanoparticles, which not only minimize the interfacial potential drop but also improve the photocurrent by enabling more light absorption. These insights contribute to the optimization of the np-MIS structures for sustainable energy conversion.
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  • 文章类型: Journal Article
    组织屈曲是胚胎中越来越受欢迎的形态发生模式,但是通常不清楚几何和材料参数如何在自然发育环境中分子确定以生成不同的功能模式。这里,我们研究了不同的力学特性与肠道-食道中不同的前后区室的形态发生之间的联系,小肠,和大肠。这些地区起源于一个简单的,普通管,但采用独特的形式。使用来自发育中的小鸡肠道的测量数据以及最小理论和差异生长模拟,我们研究了沿着整个早期肠道的不同管腔形态,并证明了时空几何形状,模数,和生长速率控制粘膜屈曲的节段特异性模式。初级屈曲成皱纹,折叠,沿着肠道折痕,以及二次屈曲现象,包括前肠的周期加倍和后肠的多尺度褶皱,被机械模型捕获并很好地解释。这项研究推进了我们现有的关于身份如何导致这些地区形成的知识,为进一步揭示肠道形态学区域化中分子与力学关系奠定基础。
    Tissue buckling is an increasingly appreciated mode of morphogenesis in the embryo, but it is often unclear how geometric and material parameters are molecularly determined in native developmental contexts to generate diverse functional patterns. Here, we study the link between differential mechanical properties and the morphogenesis of distinct anteroposterior compartments in the intestinal tract-the esophagus, small intestine, and large intestine. These regions originate from a simple, common tube but adopt unique forms. Using measured data from the developing chick gut coupled with a minimal theory and simulations of differential growth, we investigate divergent lumen morphologies along the entire early gut and demonstrate that spatiotemporal geometries, moduli, and growth rates control the segment-specific patterns of mucosal buckling. Primary buckling into wrinkles, folds, and creases along the gut, as well as secondary buckling phenomena, including period-doubling in the foregut and multiscale creasing-wrinkling in the hindgut, are captured and well explained by mechanical models. This study advances our existing knowledge of how identity leads to form in these regions, laying the foundation for future work uncovering the relationship between molecules and mechanics in gut morphological regionalization.
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  • 文章类型: Editorial
    暂无摘要。
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  • 文章类型: Journal Article
    大型植物的分解在以大型植物为主的富营养化湖泊的营养循环中起着至关重要的作用。在植物分解机理和微生物影响的研究迅速发展的同时,奇怪的是,从50年前开始,植物分解模型一直停滞在单阶段模型中,不考虑任何重要因素。我们的研究进行了原位实验,并确定了分解相关微生物的最佳指标,从而建立微生物对分解速率(k_RDR)的影响模型。在逐步回归中使用向后消除,我们发现,独立变量的最佳子集-特异性γ变形杆菌-Q-L,放线菌-Q-L,和Ascomycota-Q-L-将调整后的R平方(Ra2)增加到0.93,为分解速率提供了最佳模型(p=0.002)。此外,k_RDR可以通过ACHB-Q-L的协同参数进行建模,LDB-Q-L,和AB-Q-L代表细菌,和真菌的SFQ,尽管Ra2略低,为0.7-0.9(p<0.01)。我们研究的主要贡献在于两个关键方面。首先,我们引入了微生物建模的最佳指标,选择碎片表面微生物而不是沉积物微生物,并将绝对丰度优先于相对丰度。其次,我们的模型代表了碎片建模的显著进步。除了阐明我们工作的重点和创新方面,我们还解决了现有的局限性,并提出了未来研究的方向。摘要:本研究探讨了与分解相关的微生物的最佳指标,为增强湖泊养分循环模拟提供精确的微生物模型。
    The decomposition of macrophytes plays a crucial role in the nutrient cycles of macrophyte-dominated eutrophication lakes. While research on plant decomposition mechanisms and microbial influences has rapid developed, it is curious that plant decomposition models have remained stagnant at the single-stage model from 50 years ago, without endeavor to consider any important factors. Our research conducted in-situ experiments and identified the optimal metrics for decomposition-related microbes, thereby establishing models for microbial impacts on decomposition rates (k_RDR). Using backward elimination in stepwise regression, we found that the optimal subset of independent variables-specifically Gammaproteobacteria-Q-L, Actinobacteriota-Q-L, and Ascomycota-Q-L-increased the adjusted R-squared (Ra2) to 0.93, providing the best modeling for decomposition rate (p = 0.002). Additionally, k_RDR can be modeled by synergic parameters of ACHB-Q-L, LDB-Q-L, and AB-Q-L for bacteria, and SFQ for fungi, albeit with a slightly lower Ra2 of 0.7-0.9 (p < 0.01). The primary contribution of our research lies in two key aspects. Firstly, we introduced optimal metrics for modeling microbes, opting for debris surface microbes over sediment microbes, and prioritizing absolute abundance over relative abundance. Secondly, our model represents a noteworthy advancement in debris modeling. Alongside elucidating the focus and innovative aspects of our work, we also addressed existing limitations and proposed directions for future research. SYNOPSIS: This study explores optimum metrics for decomposition-related microbes, offering precise microbial models for enhanced lake nutrient cycle simulation.
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  • 文章类型: Journal Article
    在过去的几十年中,用于处理各种废水类型的自由水面人工湿地(FWSCW)发生了显着变化。由于其成本效益和其他优势,全球对FWSCW应用的需求和兴趣日益增加,本文回顾了最近关于FWSCW去除不同类型污染物如营养素(即,TN,TP,NH4-N),重金属(即,Fe,Zn,和Ni),抗生素(即,土霉素,环丙沙星,多西环素,磺胺二甲嘧啶,和氧氟沙星),和杀虫剂(即,阿特拉津,S-甲草胺,吡虫啉,λ-氯氟氰菊酯,敌草隆3,4-二氯苯胺,Simazine,和阿特拉津)可能共存于湿地流入中,并讨论了模拟水力和污染物去除过程的方法。对最新文献的文献计量分析表明,中国的出版物数量最多,其次是美国。收集的数据显示,FWSCW平均可以去除61.6%,67.8%,54.7%,和72.85%的营养物质,重金属,抗生素,和杀虫剂,分别。优化每个污染物去除过程需要特定的设计参数。去除重金属需要最低的水力停留时间(HRT)(平均4.78天),去除农药需要最低的水深(平均0.34米),营养去除需要最大的系统尺寸。植被,尤其是香茅。和芦苇。,在FWSCW系统性能中起着重要作用,对移除过程做出重大贡献。各种建模方法(即,黑箱和基于过程的)进行了全面审查,揭示了需要包括与生物过程相关的内部过程机制以及植物物种。,这得到了进一步研究和实地研究验证的支持。这项工作提出了一个国家的最先进的,系统,并对FWSCW去除不同污染物的效率进行了比较讨论,主要设计因素,植被,和良好描述的性能预测模型。
    Free water surface constructed wetlands (FWSCWs) for the treatment of various wastewater types have evolved significantly over the last few decades. With an increasing need and interest in FWSCWs applications worldwide due to their cost-effectiveness and other benefits, this paper reviews recent literature on FWSCWs\' ability to remove different types of pollutants such as nutrients (i.e., TN, TP, NH4-N), heavy metals (i.e., Fe, Zn, and Ni), antibiotics (i.e., oxytetracycline, ciprofloxacin, doxycycline, sulfamethazine, and ofloxacin), and pesticides (i.e., Atrazine, S-Metolachlor, imidacloprid, lambda-cyhalothrin, diuron 3,4-dichloroanilin, Simazine, and Atrazine) that may co-exist in wetland inflow, and discusses approaches for simulating hydraulic and pollutant removal processes. A bibliometric analysis of recent literature reveals that China has the highest number of publications, followed by the USA. The collected data show that FWSCWs can remove an average of 61.6%, 67.8%, 54.7%, and 72.85% of inflowing nutrients, heavy metals, antibiotics, and pesticides, respectively. Optimizing each pollutant removal process requires specific design parameters. Removing heavy metal requires the lowest hydraulic retention time (HRT) (average of 4.78 days), removing pesticides requires the lowest water depth (average of 0.34 m), and nutrient removal requires the largest system size. Vegetation, especially Typha spp. and Phragmites spp., play an important role in FWSCWs\' system performance, making significant contributions to the removal process. Various modeling approaches (i.e., black-box and process-based) were comprehensively reviewed, revealing the need for including the internal process mechanisms related to the biological processes along with plants spp., that supported by a further research with field study validations. This work presents a state-of-the-art, systematic, and comparative discussion on the efficiency of FWSCWs in removing different pollutants, main design factors, the vegetation, and well-described models for performance prediction.
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  • 文章类型: Journal Article
    我们研究了高温和杀生物剂对Cronobacterspp的食物分离株的生存能力的影响。(C.Sakazakii)和在婴儿营养产品的微生物学控制中获得的伴随的肠杆菌科。某些Cronobacter菌株的耐药性增加,阴沟肠杆菌,和泛菌属。对热处理的揭示。沙门氏菌,泛菌,和Cronobacter细菌对含氯药物的抗菌作用最不敏感。上述特性在同一物种的菌株中有所不同。具体来说,三个检查的克隆杆菌属分离株中只有两个。与其他物种的肠细菌测试培养物相比,对热的敏感性较低。
    We examined the effects of elevated temperatures and biocides on survivability of food isolates of Cronobacter spp. (C. sakazakii) and concomitant enterobacteriaceae obtained in microbiological control of infant nutrition products. Increased resistance of certain strains of Cronobacter, Enterobacter cloacae, and Pantoea spp. to thermal processing was revealed. Salmonella, Pantoea, and Cronobacter bacteria were least sensitive to antimicrobial action of chlorine-containing agents. The above properties varied in the strains of the same species. Specifically, only two of three examined isolates of Cronobacter spp. demonstrated lower sensitivity to heat in comparison with the enterobacterial test-cultures of other species.
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  • 文章类型: Journal Article
    人类大脑的大部分折叠发生在妊娠的第三个三个月。尽管许多研究已经调查了大脑折叠的物理机制,对这一复杂过程的全面了解尚未实现。在机械方面,“差异生长假说”表明,褶皱的形成是由皮质层和皮质下层之间的膨胀率差异引起的,最终导致类似于屈曲的机械不稳定性。还观察到轴突,皮质下组织的重要组成部分,可以在拉伸或压缩应力下伸长或收缩,分别。先前的工作提出,这种细胞规模的行为总体上可以在皮质下层产生压力依赖性生长。当前的研究调查了应力依赖性生长对皮质表面形态的潜在作用,特别是折叠方向和曲率在发展过程中的变化。根据四种不同初始几何形状的三维折叠的有限元模拟,计算了沟方向和中部皮质表面曲率的演变:(i)球体;(ii)轴对称扁球;(iii)轴对称扁球;和(iv)三轴球体。将结果与四名早产人类婴儿的中部皮质表面重建进行比较,在大脑折叠期间的四个时间点进行成像和分析。结果表明,结合皮质下压力依赖性生长的模型预测的折叠模式更接近于发育中的人脑。
    皮质折叠是人脑发育的关键过程。异常折叠与自闭症和精神分裂症等疾病有关,然而,我们对折叠的物理机制的理解仍然有限。最终,机械力必须塑造大脑。一个重要的问题是机械力是否简单地使组织弹性变形,或者组织中的应力是否调节生长。来自这篇论文的证据,由发育中的人脑折叠模式和模拟中的相应模式之间的定量比较组成,支持皮质折叠中压力依赖性生长的关键作用。
    The majority of human brain folding occurs during the third trimester of gestation. Although many studies have investigated the physical mechanisms of brain folding, a comprehensive understanding of this complex process has not yet been achieved. In mechanical terms, the \"differential growth hypothesis\" suggests that the formation of folds results from a difference in expansion rates between cortical and subcortical layers, which eventually leads to mechanical instability akin to buckling. It has also been observed that axons, a substantial component of subcortical tissue, can elongate or shrink under tensile or compressive stress, respectively. Previous work has proposed that this cell-scale behavior in aggregate can produce stress-dependent growth in the subcortical layers. The current study investigates the potential role of stress-dependent growth on cortical surface morphology, in particular the variations in folding direction and curvature over the course of development. Evolution of sulcal direction and mid-cortical surface curvature were calculated from finite element simulations of three-dimensional folding in four different initial geometries: (i) sphere; (ii) axisymmetric oblate spheroid; (iii) axisymmetric prolate spheroid; and (iv) triaxial spheroid. The results were compared to mid-cortical surface reconstructions from four preterm human infants, imaged and analyzed at four time points during the period of brain folding. Results indicate that models incorporating subcortical stress-dependent growth predict folding patterns that more closely resemble those in the developing human brain.
    UNASSIGNED: Cortical folding is a critical process in human brain development. Aberrant folding is associated with disorders such as autism and schizophrenia, yet our understanding of the physical mechanism of folding remains limited. Ultimately mechanical forces must shape the brain. An important question is whether mechanical forces simply deform tissue elastically, or whether stresses in the tissue modulate growth. Evidence from this paper, consisting of quantitative comparisons between patterns of folding in the developing human brain and corresponding patterns in simulations, supports a key role for stress-dependent growth in cortical folding.
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  • 文章类型: Journal Article
    医疗保健专业人员和教育工作者密切监测妇女的更年期症状的发生。更年期知识和认知在提高生活质量方面起着至关重要的作用。这项研究旨在评估沙特女性对更年期的认识和看法,并确定其预测因素。这项研究在沙特阿拉伯南部地区尚属首次。
    根据STROBE指南进行,这项横断面研究于2022年5月至2023年1月在Jazan地区进行,纳入了480名提供同意的沙特女性.数据是通过使用经过验证的问卷和随机抽样的访谈收集的。问卷包括四个部分:知情同意,人口统计,21个知识问题,和十个更年期感知问题。在数据收集之前对内容的有效性和内部一致性进行评估。从四个省随机选择初级保健中心,样本量与人口成正比。描述性分析,皮尔逊相关性,使用IBM-SPSS进行多变量逻辑回归分析。
    在参与者中,64%的人年龄在40岁以下,80%的人在10至15岁之间经历过初潮,48%的人受雇,大约一半拥有学士学位,他们的家庭收入很高。参与者的平均知识得分为48.87±11.72,最低得分为27,最高得分为78。就知识类别而言,56.3%的参与者(N=270)被归类为知识水平低,而43.8%(N=210)被归类为具有高知识。大多数参与者都有积极的看法,并同意更年期是女性生活中的自然事件。知识与感知之间呈显著正相关(R=0.219,P<0.01)。在单变量和多变量模型之间,观察到关于解释变量在女性更年期知识中的作用的变量发现。多变量模型的结果表明,年龄(46-50岁,OR=0.42),有孩子(OR=1.09),居住(OR=0.45-5.73)和家庭收入类别(中等:OR=3.98,良好:OR=3.78,优秀:OR=1.95)对知识有重大影响,强调人口因素与知识之间的相关性。
    根据研究结果,我们建议开展工作场所和社区活动,以提高女性对更年期的认识,并将其纳入该年龄段女性咨询会议的组成部分。因此,研究结果将与负责妇女健康的有关当局分享,使他们能够有效地支持和教育妇女。
    UNASSIGNED: Healthcare professionals and educators closely monitor the occurrence of climacteric symptoms in women\'s primes. Knowledge and perception of menopause play a crucial role in improving quality of life. This study aimed to assess the knowledge and perceptions of menopause among Saudi women and identify its predictors. This study is the first of its kind in the southern region of Saudi Arabia.
    UNASSIGNED: Conducted in accordance with the STROBE guidelines, this cross-sectional study was carried out in the Jazan region from May 2022 to January 2023 and involved 480 Saudi women who provided consent. Data were collected through interviews using a validated questionnaire and random sampling. The questionnaire consisted of four parts: informed consent, demographics, 21 knowledge questions, and ten menopause perception questions. The validity of the content and the internal consistency were evaluated before data collection. Primary healthcare centers were randomly selected from four governorates with a proportional sample size to the population. Descriptive analysis, Pearson correlation, and multivariate logistic regression analyses were performed using IBM-SPSS.
    UNASSIGNED: Among the participants, 64 % were under 40 years old, 80 % had experienced menarche between the ages of 10 and 15, 48 % were employed, approximately half held a bachelor\'s degree, and they had a good family income. The mean knowledge score of the participants was 48.87 ± 11.72, with a minimum score of 27 and a maximum score of 78. In terms of knowledge categories, 56.3 % of the participants (N = 270) were classified as having low knowledge, while 43.8 % (N = 210) were classified as having high knowledge. Most of the participants had positive perceptions and agreed that menopause is a natural event in women\'s lives. There was a significant positive correlation between knowledge and perception (R = 0.219, P < 0.01). Variable findings were observed regarding the role of explanatory variables in women\'s knowledge of menopause between univariate and multivariate models. The results of the multivariate model showed that age (46-50 years, OR = 0.42), having children (OR = 1.09), residence (OR = 0.45-5.73) and family income categories (medium: OR = 3.98, good: OR = 3.78, and excellent: OR = 1.95) had a significant impact on knowledge, highlighting the correlation between demographic factors and knowledge.
    UNASSIGNED: Based on the study findings, we recommend implementing workplace and community-based activities to increase women\'s awareness of menopause and incorporating it as an integral part of counseling sessions for women in this age group. Therefore, the results of the study will be shared with the relevant authorities responsible for women\'s health, enabling them to effectively support and educate women.
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  • 文章类型: Journal Article
    本文分享了8月29日的诉讼程序,2023年(第1天)研讨会“基于生理的生物制药建模(PBBM)药物产品质量最佳实践:监管和行业观点”。当天的焦点是模型参数化;来自加拿大的监管机构,美国,瑞典,比利时,挪威介绍了他们对IQ联盟行业成员提交的PBBM案例研究的看法。演讲分享了监管机构在模拟演习中提出的关键问题,关于PBBM输入参数及其理由。这些演讲还阐明了监管评估过程,内容,以及未来PBBM监管提交的格式要求。此外,第1天的分组演讲和讨论为科学家在参数化PBBM时面临的关键问题提供了分享最佳实践的机会。关键问题包括结晶药物与无定形药物的药物溶解度的测量和整合;赋形剂对表观药物溶解度/过饱和的影响;溶解药物表面酸碱反应的建模;根据配方和药物特性选择溶出方法,以预测从体内PBM的各种药物吸收特性和体内药物的不同机制模型,预测体内药物渗透的不同
    This Article shares the proceedings from the August 29th, 2023 (day 1) workshop \"Physiologically Based Biopharmaceutics Modeling (PBBM) Best Practices for Drug Product Quality: Regulatory and Industry Perspectives\". The focus of the day was on model parametrization; regulatory authorities from Canada, the USA, Sweden, Belgium, and Norway presented their views on PBBM case studies submitted by industry members of the IQ consortium. The presentations shared key questions raised by regulators during the mock exercise, regarding the PBBM input parameters and their justification. These presentations also shed light on the regulatory assessment processes, content, and format requirements for future PBBM regulatory submissions. In addition, the day 1 breakout presentations and discussions gave the opportunity to share best practices around key questions faced by scientists when parametrizing PBBMs. Key questions included measurement and integration of drug substance solubility for crystalline vs amorphous drugs; impact of excipients on apparent drug solubility/supersaturation; modeling of acid-base reactions at the surface of the dissolving drug; choice of dissolution methods according to the formulation and drug properties with a view to predict the in vivo performance; mechanistic modeling of in vitro product dissolution data to predict in vivo dissolution for various patient populations/species; best practices for characterization of drug precipitation from simple or complex formulations and integration of the data in PBBM; incorporation of drug permeability into PBBM for various routes of uptake and prediction of permeability along the GI tract.
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  • 文章类型: Journal Article
    机器学习(ML)作为一种新颖的基于模型的方法已用于研究环境领域的水生毒理学。斑马鱼,作为水生毒理学研究的理想模式生物,已被广泛用于研究各种污染物的毒性作用。然而,对生物体进行毒性测试可能会造成重大伤害,消耗大量的时间和资源,并引发道德问题。因此,ML用于相关研究,以减少动物实验,并协助研究人员进行毒理学研究。尽管ML技术在各个领域已经成熟,由于缺乏针对环境污染物和模式生物的全面大规模毒性数据库,基于ML的水生毒理学研究仍处于起步阶段。因此,为了更好地了解ML在研究发展方面的最新研究进展,行为,神经,和斑马鱼的遗传毒性,这篇综述主要集中在使用ML模型来评估和预测斑马鱼暴露于不同有毒化学物质的毒性效应。同时,分析了ML在毒理学领域面临的机遇和挑战。最后,为ML对斑马鱼的毒性研究在未来的应用提出了建议和观点。
    Machine learning (ML) as a novel model-based approach has been used in studying aquatic toxicology in the environmental field. Zebrafish, as an ideal model organism in aquatic toxicology research, has been widely used to study the toxic effects of various pollutants. However, toxicity testing on organisms may cause significant harm, consume considerable time and resources, and raise ethical concerns. Therefore, ML is used in related research to reduce animal experiments and assist researchers in conducting toxicological research. Although ML techniques have matured in various fields, research on ML-based aquatic toxicology is still in its infancy due to the lack of comprehensive large-scale toxicity databases for environmental pollutants and model organisms. Therefore, to better understand the recent research progress of ML in studying the development, behavior, nerve, and genotoxicity of zebrafish, this review mainly focuses on using ML modeling to assess and predict the toxic effects of zebrafish exposure to different toxic chemicals. Meanwhile, the opportunities and challenges faced by ML in the field of toxicology were analyzed. Finally, suggestions and perspectives were proposed for the toxicity studies of ML on zebrafish in future applications.
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