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Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys 高温腐蚀和耐腐蚀合金设计的多尺度计算研究
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-30 DOI: 10.1016/j.pmatsci.2024.101359

Corrosion is a serious problem, which reduces the efficiency and lifespan of various technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the interactions of corrosive species with alloys to various subsequent processes, such as oxide-formation, growth, and delamination, void and crevices-formation, etc., which all have different lengths and time-spans. Resolving such a problem requires a complete understanding of these processes, necessitating multi-scale computational modeling (MSCM). Available literature focuses mainly on single aspects of corrosion, such as the adsorption of corrosive agents on alloy or cracking, which requires the application of single computational modeling (SCM). Applying SCM is inadequate for addressing and describing some essential corrosion processes as spatial and temporal scales increase, as well as designing corrosion-resistant alloys, which also requires MSCM to couple various properties along their hierarchical structures. Thus, this paper critically and comprehensively reviews the MSCM of high-temperature corrosion and its control. The structure–property relationships during alloy design were discussed. Also, challenges and hot spots for further research directions were identified. We foresee that, in the future, there will be wide applications of MSCM to uncover the hitherto unknown corrosion processes, and alloys will be designed from atomic/molecular structures. Hence, this review paper will provide several computational options for corrosion investigation and connecting alloy structures to properties during alloy designing.

腐蚀是一个严重的问题,它降低了火力发电厂、航空、核反应堆等各种技术的效率和寿命。腐蚀从腐蚀性物质与合金的相互作用开始,到各种后续过程,如氧化物形成、生长和分层、空隙和缝隙形成等,这些过程都有不同的长度和时间跨度。要解决此类问题,就必须全面了解这些过程,这就需要进行多尺度计算建模 (MSCM)。现有文献主要关注腐蚀的单一方面,如腐蚀剂在合金上的吸附或开裂,这就需要应用单一计算模型(SCM)。随着空间和时间尺度的增加,应用 SCM 不足以解决和描述一些基本的腐蚀过程,也不足以设计耐腐蚀合金,这也需要 MSCM 将其层次结构中的各种特性耦合起来。因此,本文批判性地全面回顾了高温腐蚀及其控制的 MSCM。论文讨论了合金设计过程中的结构-性能关系。此外,还确定了进一步研究方向的挑战和热点。我们预计,未来 MSCM 将得到广泛应用,以揭示迄今未知的腐蚀过程,并根据原子/分子结构设计合金。因此,本综述论文将为腐蚀研究提供几种计算方案,并在合金设计过程中将合金结构与性能联系起来。
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引用次数: 0
Intelligent manipulation of liquids through the bio-inspired structuring of materials 通过生物启发材料结构实现液体的智能操控
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-30 DOI: 10.1016/j.pmatsci.2024.101358

Fluid manipulation behavior is crucial for the survival of various living organisms and industrial applications. However, traditional techniques are no longer sufficient due to advancements in technology and increasing demands of modern life and industry. To enhance flexibility and practicality, scientists have explored the use of external conditions and stimuli to achieve intelligent control over liquid. Intelligent liquid manipulation strategies based on bio-inspired wettability structure surfaces appear to be an innovative and promising direction. This paper presents a systematic review of current research on intelligent manipulation of liquids using bionic wettability structure surfaces. The initial section of this paper outlines relevant theoretical basis of liquid wetting, transport, and droplet bouncing. Subsequently, the intelligent manipulation strategies of liquid on different bionic wettability structure surfaces under various external stimuli are reviewed. Furthermore, intelligent control of underwater oil droplets and bubbles is also discussed. Then, typical preparation techniques of bionic wettability structure surfaces are presented. Lastly, the limitations and prospects of intelligent liquid manipulation techniques for bionic wettability structure surfaces are discussed. The objective of this paper is to explore the progress of intelligent liquid manipulation on bionic wetting structure surfaces, and to provide guidance for designing effective intelligent liquid manipulation structures.

流体操纵行为对各种生物的生存和工业应用至关重要。然而,由于技术的进步以及现代生活和工业需求的不断增加,传统技术已不再足够。为了提高灵活性和实用性,科学家们探索利用外部条件和刺激来实现对液体的智能控制。基于生物启发的润湿结构表面的智能液体操控策略似乎是一个创新且前景广阔的方向。本文对当前利用仿生润湿结构表面实现液体智能操控的研究进行了系统综述。本文的第一部分概述了液体润湿、传输和液滴弹跳的相关理论基础。随后,综述了不同仿生润湿结构表面在各种外部刺激下对液体的智能操控策略。此外,还讨论了水下油滴和气泡的智能控制。然后,介绍了仿生润湿结构表面的典型制备技术。最后,讨论了仿生润湿结构表面智能液体操控技术的局限性和前景。本文旨在探讨仿生润湿结构表面的智能液体操控技术的进展,并为设计有效的智能液体操控结构提供指导。
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引用次数: 0
Orientation of discontinuous fillers in polymer composites: modelling, characterization, control and applications 聚合物复合材料中不连续填料的取向:建模、表征、控制和应用
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-30 DOI: 10.1016/j.pmatsci.2024.101360

Polymer composites have progressively found applications in sectors such as automotive, aerospace and energy storage. Their high performance can be mainly attributed to their compositions (e.g. the types of fillers and matrices) and structures (e.g. the orientation and dimension of fillers). Filler orientation has long been a crucial subject for the composite community. While the emerging discontinuous fillers offer new attributes to the next generation composites and new composite manufacturing techniques such as additive manufacturing, their orientation, however, has been much less understood and controlled as compared to that of the continuous fillers, mainly due to their small scales. Focusing on the role of filler orientation in the processing-structure–property relationships of polymer composites, the present Review critically discusses recent progress on the modelling, characterization, control and applications of the orientation of discontinuous fillers, with the advantages and disadvantages of the representative approaches analyzed. Their correlations are revealed under a proposed theoretical framework based on the rotational degree of freedom and translational degree of freedom of the fillers. Some selection criteria are proposed to guide future selection of composite manufacturing techniques for customized filler orientation. Finally, unaddressed fundamental issues and future perspectives on research and development in this field are highlighted.

聚合物复合材料已逐步应用于汽车、航空航天和能源储存等领域。它们的高性能主要归功于其组成(如填料和基质的类型)和结构(如填料的取向和尺寸)。长期以来,填料取向一直是复合材料界的一个重要课题。虽然新出现的非连续填料为下一代复合材料和新的复合材料制造技术(如增材制造)提供了新的特性,但与连续填料相比,人们对其取向的了解和控制要少得多,这主要是由于它们的尺度较小。本综述以填料取向在聚合物复合材料的加工-结构-性能关系中的作用为重点,批判性地讨论了非连续填料取向的建模、表征、控制和应用方面的最新进展,并分析了代表性方法的优缺点。在基于填料旋转自由度和平移自由度的拟议理论框架下,揭示了它们之间的相关性。此外,还提出了一些选择标准,以指导未来对定制填料取向的复合材料制造技术进行选择。最后,强调了该领域尚未解决的基本问题和未来的研究与发展前景。
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引用次数: 0
Microstructure and bionic engineering of triphase reaction interface for zinc-air batteries 锌-空气电池三相反应界面的微观结构和仿生工程
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-27 DOI: 10.1016/j.pmatsci.2024.101356

Zinc-air batteries (ZABs) hold immense promise for energy storage due to their potential advantages over existing technologies in terms of electrochemical performance, cost, and safety. Nevertheless, the commercialization of ZABs is still limited by the slow cathode reaction, especially the oxygen reduction reaction (ORR) during discharge and the oxygen evolution reaction (OER) during charging. In the region of the triphase catalyst/electrolyte/gas interface that is decisive for the performance of ZABs, the low utilization of catalytic sites and the lack of oxygen transfer efficiency are the key constraints on the enhancement of performance. Recent advancements have aimed to address these interfacial limitations through innovative microstructure and bioinspired engineering approaches. This review delves into these latest developments, investigating interfacial issues at both the microscopic and mesoscopic levels. Furthermore, we explore the development of a comprehensive theory–structure–function relationship based on the triphase interface, encompassing in-depth understanding, structural considerations, and microenvironmental modulation. Finally, this review identifies the principal challenges, potential opportunities, and prospective avenues for the regulation of triphase interfaces. This review discusses established strategies and promising research directions aimed at further improving the performance of ZABs with the aim of advancing the commercialization of ZABs and paving the way toward clean and sustainable energy storage solutions.

锌空气电池(ZABs)在电化学性能、成本和安全性方面与现有技术相比具有潜在优势,因此在能源储存方面前景广阔。然而,锌空气电池的商业化仍然受到阴极反应缓慢的限制,尤其是放电时的氧还原反应(ORR)和充电时的氧进化反应(OER)。在对 ZAB 性能起决定性作用的催化剂/电解质/气体三相界面区域,催化位点利用率低和缺乏氧传递效率是提高性能的关键制约因素。最近的进展旨在通过创新的微结构和生物启发工程方法来解决这些界面限制。本综述深入探讨了这些最新进展,从微观和介观层面研究了界面问题。此外,我们还探讨了基于三相界面的综合理论-结构-功能关系的发展,包括深入理解、结构考虑和微环境调节。最后,本综述指出了调控三相界面的主要挑战、潜在机遇和前景。本综述讨论了旨在进一步提高 ZAB 性能的既定战略和有前途的研究方向,目的是推动 ZAB 的商业化,为实现清洁、可持续的能源存储解决方案铺平道路。
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引用次数: 0
Effects of build orientation and inclined features on physical, microstructural and mechanical properties of powder bed fusion additively manufactured metallic parts 构建方向和倾斜特征对粉末床熔融快速成型金属零件的物理、微观结构和机械性能的影响
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-25 DOI: 10.1016/j.pmatsci.2024.101357

In Additive Manufacturing (AM), parts are normally fabricated along the direction perpendicular to the build plate. However, the main axis of the part may differ from this direction, leading to the concept of “build orientation” that is an essential aspect in Design for AM (DfAM). Build orientation defines the required support structures, that in turn affects build time, material waste, and part’s surface and mechanical properties. The present paper reviews the literature, focusing on the most utilized Powder Bed Fusion (PBF) techniques in metal AM. The findings are categorized based on properties affected by build orientation. First, manufacturability, geometrical accuracy, surface roughness, and porosity are reviewed. Then microstructural analysis, mechanical properties such as hardness, tensile strength, fatigue strength and fracture toughness are explored, followed by wear and corrosion properties. Consistent attention is given to studies describing the effects of build orientation on efficiency and applicability of post-processing techniques. Critical discussion of results highlights build orientation as a major factor to be considered in design and evaluation of PBF. In addition, prospects for the field are outlined, including the necessity of creating DfAM guidelines regarding build orientation, for which the current work is intended to serve as a starting point.

在快速成型制造(AM)中,零件通常沿着垂直于构建板的方向制造。然而,零件的主轴可能与此方向不同,这就产生了 "构建方向 "的概念,它是 AM 设计(DfAM)的一个重要方面。构建方向决定了所需的支撑结构,进而影响构建时间、材料浪费以及零件的表面和机械性能。本文回顾了相关文献,重点介绍了金属自动成型中最常用的粉末床融合(PBF)技术。研究结果根据受构建方向影响的属性进行了分类。首先,回顾了可制造性、几何精度、表面粗糙度和孔隙率。然后是微观结构分析、机械性能(如硬度、拉伸强度、疲劳强度和断裂韧性),最后是磨损和腐蚀性能。研究始终关注构建方向对后处理技术的效率和适用性的影响。对研究结果的批判性讨论强调了建造方向是设计和评估 PBF 时需要考虑的一个主要因素。此外,还概述了该领域的发展前景,包括制定有关建造方向的 DfAM 准则的必要性,目前的工作旨在将其作为一个起点。
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引用次数: 0
Stimuli-responsive hydrogels based on protein/peptide and their sensing applications 基于蛋白质/肽的刺激响应型水凝胶及其传感应用
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-21 DOI: 10.1016/j.pmatsci.2024.101355
Stimuli-responsive hydrogels are smart three-dimensional materials containing a huge amount of water, which can respond to different stimuli. Typical polymeric hydrogels can be designed for a range of stimuli at low cost. However, polymeric hydrogels are less capable of sensing specific biological stimuli or biomolecules owing to the lack of specificity, which led to emerging hydrogels using proteins, peptides, aptamers and so on. In this paper, we outline the recent progress made in the fast-growing field of protein/peptide-based stimuli-responsive hydrogels. Specially, an emphasis is given to the protein/peptide-based hydrogels fabricated by different building blocks, namely, helix self-assemblies, β-sheet and β-hairpin self-assemblies, protein/peptide incorporating active domains, protein/peptide monomers, and their unique structures and properties. The latest development of stimuli-responsive protein/peptide-based hydrogels in physical, chemical and biological sensor applications are then reviewed. Finally, we discuss the challenges and envision future development of biomacromolecular hydrogels and their potential applications.
刺激响应水凝胶是一种含有大量水分的智能三维材料,可对不同的刺激做出反应。典型的聚合物水凝胶可以低成本设计,用于各种刺激。然而,由于缺乏特异性,高分子水凝胶感知特定生物刺激或生物分子的能力较弱,这就导致了使用蛋白质、肽、适配体等的新兴水凝胶的出现。本文概述了快速发展的基于蛋白质/肽的刺激响应水凝胶领域的最新进展。特别强调了由不同构件(即螺旋自组装、β-片和 β-发夹自组装、包含活性域的蛋白质/肽、蛋白质/肽单体)制成的蛋白质/肽基水凝胶及其独特的结构和性质。然后回顾了基于刺激响应蛋白质/肽的水凝胶在物理、化学和生物传感器应用中的最新发展。最后,我们讨论了生物分子水凝胶及其潜在应用所面临的挑战,并展望了其未来的发展前景。
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引用次数: 0
Wood elasticity and compressible wood-based materials: Functional design and applications 木材弹性和可压缩木基材料:功能设计与应用
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-19 DOI: 10.1016/j.pmatsci.2024.101354

The typical strength of wood makes it suitable as a structural material. Under load, natural wood exhibits a small strain within the elastic range. Such elasticity is associated with fast recovery materials, which hold relevance to applications that include piezoelectric sensors and actuators, bionic systems, soft robots and artificial muscles. Any progress to advance such advanced functions requires control on the hierarchical structure of wood as well as the multiscale and multicomponent interactions affecting its elasticity and compressibility. Herein, we review the key structural features, from the molecular to the macroscopic levels, that define wood elasticity and compressibility. They relate to the assembly pattern of wood’s lignocellulosic components, corresponding helical arrangement in the cell wall, and the anisotropy that controls the elastic and compression properties. We summarize the research progress achieved so far in the area, exploring the origins and feasible routes to modulate wood compressibility. Finally, we provide critical perspective on future impact of the area along with new applications of wood-based structures that take advantages of their latent elasticity.

木材的典型强度使其适合用作结构材料。在负载作用下,天然木材会在弹性范围内表现出较小的应变。这种弹性与快速恢复材料有关,与压电传感器和致动器、仿生系统、软机器人和人造肌肉等应用相关。要推进此类先进功能的发展,就必须控制木材的层次结构以及影响其弹性和可压缩性的多尺度和多成分相互作用。在此,我们回顾了从分子到宏观层面决定木材弹性和可压缩性的关键结构特征。它们与木材木质纤维素成分的组装模式、细胞壁中相应的螺旋排列以及控制弹性和压缩性的各向异性有关。我们总结了该领域迄今为止取得的研究进展,探讨了调节木材可压缩性的起源和可行途径。最后,我们对该领域的未来影响以及利用其潜在弹性的木基结构的新应用提出了重要观点。
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引用次数: 0
Emerging breakthroughs in covalent triazine frameworks: From fundamentals towards photocatalytic water splitting and challenges 共价三嗪框架的新突破:从基本原理到光催化水分离与挑战
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-14 DOI: 10.1016/j.pmatsci.2024.101352

Covalent triazine frameworks (CTFs) are an innovative type of porous organic material (POP) that has distinctive features, such as an aromatic CN linkages (triazine unit) with the lack of any sort of weaker bonding. Specifically, the strong aromatic covalent bond provide CTFs with a substantial degree of chemical stability and a significant amount of nitrogen, making them valuable for several functional purposes and the fascinating heteroatoms impact. CTFs are exhibiting favorable attributes including synthesis variety, stability, non-toxic, simple organic composition, and improved organized structure. CTFs possess distinct characteristics which render them very suitable for a variety of functions, such as gas purification and retention, energy conservation, photocatalysis, and heterogeneous catalytic processes. According to existing research, CTFs may be categorized into two types: amorphous and crystalline CTFs. After 2008, many synthesis technique have been proposed, including an ionothermal trimerization approach, an approach mediated by phosphorus pentoxide (P2O5) techniques that utilize amidine polycondensation, a technique mediated by super acids, and a technique based on Friedel-Crafts reactions. This review intends to provide a concise overview of the latest advancements in CTFs, including innovative synthesis techniques, geometries, properties, morphologies, functionalization and key parameters which significantly affect their photocatalytic performance. This review demonstrates several approaches for optimizing the morphological band structure, separation of charge particles, and transmission using distinct chemical and physical engineering techniques. The focus has been on improving and optimizing the efficiency of certain applications, such as photocatalytic hydrogen evolution, photocatalytic oxygen evolution, and photocatalytic overall water splitting. This study illustrates the complexity of the processes behind these photocatalytic reactions, providing valuable knowledge to address existing obstacles and pave the way for future advancements.

共价三嗪框架(CTFs)是一种创新型多孔有机材料(POP),它具有独特的特征,如芳香族 CN 连接(三嗪单元),但缺乏任何类型的弱键。具体来说,强芳香共价键为 CTFs 提供了高度的化学稳定性和大量的氮,使其具有多种功能用途和迷人的杂原子影响。CTF 具有合成多样、稳定、无毒、有机成分简单和组织结构完善等优点。CTFs 具有鲜明的特点,因此非常适合用于多种功能,如气体净化和保留、节能、光催化和异相催化过程。根据现有研究,CTF 可分为无定形 CTF 和晶体 CTF 两类。2008 年后,许多合成技术被提出,包括离子热三聚化方法、以五氧化二磷(P2O5)为介导的利用脒缩聚的方法、以超级酸为介导的技术以及基于弗里德尔-卡夫斯反应的技术。本综述旨在简要概述 CTF 的最新进展,包括创新合成技术、几何形状、性能、形态、官能化以及对其光催化性能有重大影响的关键参数。本综述展示了利用不同的化学和物理工程技术优化形态带结构、电荷粒子分离和传输的几种方法。重点是改进和优化某些应用的效率,如光催化氢进化、光催化氧进化和光催化整体水分离。这项研究说明了这些光催化反应背后过程的复杂性,为解决现有障碍提供了宝贵的知识,并为未来的进步铺平了道路。
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引用次数: 0
Enhancing performance of lower-temperature solid oxide fuel cell cathodes through surface engineering 通过表面工程提高低温固体氧化物燃料电池阴极的性能
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-13 DOI: 10.1016/j.pmatsci.2024.101353

Solid oxide fuel cells (SOFCs) are recognized as highly efficient energy-conversion and eco-friendliness technologies. However, the high-temperature operation of conventional SOFCs at 800–1000 °C has hindered their practical applications due to the accelerated materials degradation and the resulting performance failures. Therefore, developing lower-temperature SOFCs (LT-SOFCs) seems necessary. With respect to LT-SOFCs, developing highly active cathode materials with long-term stability has been identified to be the priority, where cathode surface engineering has surfaced as a pivotal technique to bolster cathode functionality. This review delves into the myriads of surface modification strategies, including solution infiltration, atomic layer deposition (ALD), one-pot method, exsolution, pulsed laser deposition (PLD), and electrospinning (ES). Each method is scrutinized for its potential to enhance the cathode oxygen reduction reaction (ORR), a critical process in LT-SOFCs, while also fortifying the structural stability of cathode materials. This paper also meticulously evaluates recent breakthroughs in cathode surface engineering with highlighting the nuanced interplay between microstructural features and electrochemical performance. The technical challenges that persist in the practical application of LT-SOFCs are analyzed in this work and the possible further research directions are also suggested for overcoming the challenges towards significantly improved cathode performance including activity and stability.

固体氧化物燃料电池(SOFC)是公认的高效能源转换和环保技术。然而,传统 SOFC 在 800-1000 °C 高温下运行会加速材料降解并导致性能失效,从而阻碍了其实际应用。因此,开发低温 SOFC(LT-SOFC)似乎很有必要。关于 LT-SOFC,开发具有长期稳定性的高活性阴极材料已被确定为当务之急,其中阴极表面工程已成为增强阴极功能的关键技术。本综述深入探讨了各种表面改性策略,包括溶液渗透、原子层沉积(ALD)、一锅法、外溶法、脉冲激光沉积(PLD)和电纺丝(ES)。本文仔细研究了每种方法在增强阴极氧还原反应(ORR)(LT-SOFCs 的关键过程)方面的潜力,同时还加强了阴极材料的结构稳定性。本文还细致评估了阴极表面工程的最新突破,强调了微观结构特征与电化学性能之间微妙的相互作用。本文分析了 LT-SOFC 在实际应用中面临的技术挑战,并提出了可能的进一步研究方向,以克服挑战,显著提高阴极的性能,包括活性和稳定性。
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引用次数: 0
Partially oxidized MXenes for energy storage applications 用于储能应用的部分氧化二氧化锡
IF 33.6 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-06 DOI: 10.1016/j.pmatsci.2024.101351

Two-dimensional (2D) materials have gained significant attention. MXenes, a member of 2D materials have shown promising properties for various applications. Partial oxidation has emerged as a strategy to enhance the performance of MXenes. This review article thoroughly discussed the mechanism, advantages/disadvantages, and energy storage applications of partially oxidized MXenes. Further the review presents the existing challenges and future prospects for the utilization of oxidized MXenes not only in energy storage but also in other applications. Overall, this comprehensive review provides valuable insights into the potential applications of sustainable energy.

二维(2D)材料备受关注。二维材料之一的 MXenes 已在各种应用中显示出良好的性能。部分氧化已成为提高 MXenes 性能的一种策略。这篇综述文章深入探讨了部分氧化 MXenes 的机理、优缺点和储能应用。此外,综述还介绍了氧化二氧化二烯类不仅在储能方面,而且在其他应用方面所面临的现有挑战和未来前景。总之,本综述为可持续能源的潜在应用提供了宝贵的见解。
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引用次数: 0
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