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Design and Application of Electrocatalyst Based on Machine Learning 基于机器学习的电催化剂设计与应用
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-05-15 DOI: 10.1002/idm2.12249
Yulan Gu, Hailong Zhang, Zhen Xu, Rui Ren, Xiangyi Kong, Yafu Wang, Houen Zhu, Dongdong Xue, Yali Zhang, Yuzhu Ma, Dongyuan Zhao, Jiangwei Zhang

Data-driven artificial intelligence provides strong technical support for addressing global energy and environmental issues. The powerful data processing and analysis capabilities of machine learning (ML) can quickly predict electrocatalytic performance, improving the efficiency of catalyst design and addressing the time-consuming and inefficient nature of traditional catalyst design. By integrating ML with theoretical calculations and experiments, catalytic reaction processes can be precisely regulated. This not only accelerates the discovery of new catalysts but also drives the development of more efficient and environmentally friendly sustainable energy technologies. In this article, we discuss new approaches to discovering novel catalysts driven by ML, focusing on catalytic activity prediction, reaction energy barrier optimization, and the design of innovative catalytic materials. We systematically analysis the application of ML in the field of electrocatalysis and explore the future prospects of ML in this domain. We provide a comprehensive and in-depth analysis of the application of ML in the field of electrocatalysis and explore its potential for future development.

数据驱动的人工智能为解决全球能源和环境问题提供了强有力的技术支撑。机器学习(ML)强大的数据处理和分析能力可以快速预测电催化性能,提高催化剂设计的效率,解决传统催化剂设计耗时和低效的问题。通过将机器学习与理论计算和实验相结合,可以精确调节催化反应过程。这不仅加速了新催化剂的发现,而且还推动了更高效、更环保的可持续能源技术的发展。在本文中,我们讨论了发现由机器学习驱动的新型催化剂的新方法,重点是催化活性预测,反应能垒优化和创新催化材料的设计。系统分析了机器学习在电催化领域的应用,并对机器学习在电催化领域的应用前景进行了展望。我们对机器学习在电催化领域的应用进行了全面深入的分析,并探讨了其未来的发展潜力。
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引用次数: 0
Developing Advanced Mg-Based Solid-State Materials for Gas Separation and Purification: A Review 气体分离与净化用先进镁基固态材料的研究进展
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-05-12 DOI: 10.1002/idm2.12250
Ning Zhang, Xi Lin, Zhigang Hu, Wenjiang Ding, Jianxin Zou

Magnesium (Mg) is globally abundant in resources, and Mg-based compounds—such as magnesium based hydrides, hydroxides, oxides, and magnesium metal-organic frameworks (Mg MOFs)—have shown significant application prospects in gas separation. This is largely due to the electronic characteristics of Mg or Mg2⁺ ions, which facilitate the capture of hydrogen (H2) and acidic gases such as carbon dioxide (CO2) and sulfur dioxide (SO2) from other gases. Consequently, exploring the use of Mg-based materials in gas separation and purification applications could not only advance the scientific understanding of solid-gas interaction mechanisms but also provide cost-effective solutions for gas separation technology at an industrial level. This review summarizes the recent practices and explorations of Mg-based solid-state materials in various gas separation and purification methods, including physical adsorption-based separation, chemical absorption-based separation, and membrane-based separation. For each separation method, the relevant Mg-based materials are discussed in detail, and key findings from existing research are presented and analyzed. Additionally, inspired by the straightforward design of air-stable hydrogen storage materials, this review specifically addresses anti-passivation strategies for Mg-based hydrides, which are crucial for their applications in hydrogen gas separation and purification. Finally, this review highlights key issues and fields for future research and development in Mg-based gas separation materials.

镁(Mg)在全球范围内资源丰富,镁基化合物如镁基氢化物、氢氧化物、氧化物和镁金属有机框架(Mg MOFs)在气体分离中具有重要的应用前景。这在很大程度上是由于Mg或Mg2 +离子的电子特性,它有利于从其他气体中捕获氢(H2)和酸性气体,如二氧化碳(CO2)和二氧化硫(SO2)。因此,探索镁基材料在气体分离和净化中的应用,不仅可以促进对固气相互作用机理的科学理解,而且可以为工业层面的气体分离技术提供经济有效的解决方案。本文综述了近年来镁基固体材料在各种气体分离和净化方法中的实践和探索,包括物理吸附分离、化学吸收分离和膜分离。对于每种分离方法,详细讨论了相关的镁基材料,并对现有研究的关键发现进行了介绍和分析。此外,受空气稳定储氢材料直接设计的启发,本综述特别讨论了镁基氢化物的抗钝化策略,这对于它们在氢气分离和净化中的应用至关重要。最后,综述了镁基气体分离材料未来研究与发展的关键问题和领域。
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引用次数: 0
Engineered Living Energy Materials 工程生物能源材料
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-29 DOI: 10.1002/idm2.12245
Xinyi Yuan, Haiyi Xu, Xingwu Liu, Jicong Zhang, Jing Li, Qianyi Liang, Bolin An, Giuseppe Maria Paternò, Minyue Zhang, Yuqing Tang, Chen Zhang, Dake Xu, Chao Zhong, Ke Li, Xinyu Wang

To foster sustainable development, a pivotal trend lies in harnessing sustainable energy supplies that propel modern economic and societal progress. Recent advancements in living materials for energy applications have sparked a groundbreaking research area: engineered living energy materials (ELEMs), which seamlessly integrate biological and artificial systems for efficient energy conversion and storage. To consolidate and propel this research area, herein, we summarize and delve into the evolution of ELEMs. Firstly, we provide an overview of the structural features and energy conversion mechanisms employed by bio-modules spanning proteins, organelles, and entire organisms. They can be directly used as components for constructing ELEMs or provide inspirations for the design of such entities. Then, we comprehensively review the latest research strides in ELEMs based on their distinct energy conversion modes. Finally, we discuss the challenges confronting ELEMs and envision their future trajectories. The progress of ELEMs holds immense potential to catalyze interdisciplinary research endeavors encompassing medicine, environmental science, and energy technologies.

促进可持续发展,一个关键趋势是利用可持续能源供应,推动现代经济社会进步。生物能源材料应用的最新进展引发了一个开创性的研究领域:工程生物能源材料(ELEMs),它无缝地集成了生物和人工系统,以实现高效的能量转换和存储。为了巩固和推动这一研究领域的发展,我们总结和深入研究了电子元件的发展历程。首先,我们概述了跨越蛋白质、细胞器和整个生物体的生物模块的结构特征和能量转换机制。它们可以直接用作构建elem的组件,或者为此类实体的设计提供灵感。在此基础上,基于不同的能量转换模式,综合评述了elem的最新研究进展。最后,我们讨论了elem面临的挑战,并展望了它们未来的发展轨迹。elem的进展在促进包括医学、环境科学和能源技术在内的跨学科研究方面具有巨大的潜力。
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引用次数: 0
Nature Inspires New High-Performance Metal Composites 大自然激发出新的高性能金属复合材料
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-29 DOI: 10.1002/idm2.12251
Yanyan Liu, Zengqian Liu, Zhenyu Liu, Wenhao Zhou, Sen Yu, Bolv Xiao, Zongyi Ma, Zhefeng Zhang, Robert O. Ritchie

The intricately complex structures of natural biological materials, which endow them with exceptional properties, serve as unparalleled models and sources of inspiration for the design of synthetic materials. However, translating these structures into metallic systems poses formidable challenges due to the demanding conditions required for metal processing. This brief perspective spotlights the 3D interpenetrating-phase structures evolved in biological materials and distills key insights for bioinspired structural design in metallic materials. We highlight recent advancements in creating bioinspired metal composites, particularly through advanced processing techniques like metal melt infiltration into porous scaffolds, achieving remarkable synergies between various mechanical properties and functionalities. Additionally, AI-driven approaches show immense potential to accelerate the iterative process of optimizing structures and properties in bioinspired designs.

天然生物材料错综复杂的结构赋予了它们独特的性能,为合成材料的设计提供了无与伦比的模型和灵感来源。然而,由于金属加工所需的苛刻条件,将这些结构转化为金属系统带来了巨大的挑战。这个简短的视角聚焦了生物材料中演变的3D互穿相结构,并提炼了金属材料中生物启发结构设计的关键见解。我们强调了最近在创造仿生金属复合材料方面的进展,特别是通过先进的加工技术,如金属熔体渗透到多孔支架中,在各种机械性能和功能之间实现了显著的协同作用。此外,人工智能驱动的方法显示出巨大的潜力,可以加速优化生物设计中的结构和特性的迭代过程。
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引用次数: 0
All Inorganic Halide Perovskite Superlattices With All Visible Spectral Collective Coherent Emissions 所有无机卤化物钙钛矿超晶格与所有可见光谱集体相干发射
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-17 DOI: 10.1002/idm2.12248
Xiaoqian Wang, Zisheng Tang, Wanli Liu, Jiazhen He, Yuqing Li, Dafu Zhao, Cheng Wang, Ti Wang, Kang Song, Bao-Lian Su, Dongyuan Zhao, Yong Liu

Self-assembled inorganic halide perovskite superlattices (HPSLs) have attracted extensive attention for their well-ordered structure and unique collective photonic properties, which differ from those of individual nanocrystals (NCs). However, the manipulation of ordered HPSLs with all-halogen and alloyed halogen components, as well as the regulation of their coherent spontaneous emission across the visible spectrum, remains underexplored. In this study, we employ a combination of anion-exchange reactions and a slow solvent evaporation strategy to self-assemble monodisperse, uniform all inorganic perovskite NCs into a series of well-defined, long-range ordered, and densely packed CsPbX3 (X = Cl, Br, I, and mixed halide systems such as Cl/Br, Br/I, and Cl/Br/I) superlattices, achieving coherent photoluminescence (PL) emission across the entire visible spectrum (400–700 nm). Notably, the collective coherent emission of all HPSLs exhibits dynamic redshifts and accelerated collective radiative decay due to strong electronic coupling between NCs at cryogenic temperatures (7 K). This study not only systematically investigates all-halide compositional HPSLs but also paves the way for quantum light source applications across the visible spectrum.

自组装无机卤化物钙钛矿超晶格(HPSLs)以其不同于单个纳米晶体(NCs)的有序结构和独特的集体光子特性而受到广泛关注。然而,对全卤素和合金卤素组分的有序HPSLs的操纵,以及它们在可见光谱上的相干自发发射的调节,仍然没有得到充分的研究。在这项研究中,我们采用阴离子交换反应和缓慢溶剂蒸发策略的组合,将单分散、均匀的所有无机钙钛矿NCs自组装成一系列定义良好、远程有序、密集堆积的CsPbX3 (X = Cl、Br、I和混合卤化物体系,如Cl/Br、Br/I和Cl/Br/I)超晶格,实现了在整个可见光谱(400-700 nm)范围内的相关光致发光(PL)发射。值得注意的是,由于低温(7 K)下nc之间的强电子耦合,所有HPSLs的集体相干发射表现出动态红移和加速的集体辐射衰减。该研究不仅系统地研究了全卤化物组成的高效液相光源,而且为量子光源在可见光谱上的应用铺平了道路。
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引用次数: 0
Phase Transformation Induced Plastic Deformation Mechanism in α2-Ti3Al α2-Ti3Al相变诱发塑性变形机理
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-16 DOI: 10.1002/idm2.12246
Linfeng Qiu, Shiping Wang, Xiong Zhou, Zhongtao Lu, Xiege Huang, Xiaobin Feng, Bo Duan, Wenjuan Li, Pengcheng Zhai, Guodong Li, Yang Chen, Zhixiang Qi, Guang Chen

TiAl plays a crucial role in the field of aero-engine as a new lightweight high-temperature alloy. The γ/α2 lamellar TiAl single crystals exhibit the highest recorded plasticity, much higher than the soft phase γ-TiAl. This suggests that the hard phase α2-Ti3Al may have a unique plastic deformation mechanism, which is important for essentially understanding the origin of unusual plasticity and further improving the mechanical properties of TiAl. Here, we found the dynamic sequential phase transformation between HCP and FCC under shear loading in α2-Ti3Al, which is a novel plastic deformation mechanism comparable to twinning. We attribute this to the bond-breaking formation process called “catching bond”, which is the origin of atomic mechanism of phase transformation occurrence. This “catching bond” process is an effective way of energy dissipation that can release the internal stress while maintaining the integrity of structure. The higher cleavage energy than the generalized stacking fault energy (GSFE) guarantees the continuity of phase transformation during shearing. Moreover, the γ/α2 coherent interface can reduce the GSFE, thus decreasing the critical resolved shear stress (CRSS) of the phase transformation by 35%, which suggests that the phase transformation induced plastic mechanism easily occurs in the lamellar structure. This study reveals the plastic deformation mechanism of α2-Ti3Al and explores the role of γ/α2 coherent interface on the plasticity, which is expected to provide guidance for further improving the mechanical properties of TiAl alloys.

TiAl作为一种新型轻质高温合金,在航空发动机领域发挥着至关重要的作用。γ/α2片层TiAl单晶表现出最高的塑性,远高于软相γ-TiAl。这表明硬相α2-Ti3Al可能具有独特的塑性变形机制,这对于从根本上了解异常塑性的成因,进一步提高TiAl的力学性能具有重要意义。在剪切作用下,α2-Ti3Al中HCP和FCC发生了动态的顺序相变,这是一种类似于孪晶的新型塑性变形机制。我们将其归因于称为“抓键”的断键形成过程,这是相变发生的原子机制的起源。这种“抓键”过程是一种有效的能量耗散方式,可以在保持结构完整性的同时释放内应力。比广义层错能(GSFE)更高的解理能保证了剪切过程中相变的连续性。此外,γ/α2共融界面降低了GSFE,使相变的临界分辨剪切应力(CRSS)降低了35%,表明相变诱发塑性机制容易发生在片层结构中。本研究揭示了α2- ti3al的塑性变形机理,探讨了γ/α2共格界面对塑性的影响,有望为进一步提高TiAl合金的力学性能提供指导。
{"title":"Phase Transformation Induced Plastic Deformation Mechanism in α2-Ti3Al","authors":"Linfeng Qiu,&nbsp;Shiping Wang,&nbsp;Xiong Zhou,&nbsp;Zhongtao Lu,&nbsp;Xiege Huang,&nbsp;Xiaobin Feng,&nbsp;Bo Duan,&nbsp;Wenjuan Li,&nbsp;Pengcheng Zhai,&nbsp;Guodong Li,&nbsp;Yang Chen,&nbsp;Zhixiang Qi,&nbsp;Guang Chen","doi":"10.1002/idm2.12246","DOIUrl":"https://doi.org/10.1002/idm2.12246","url":null,"abstract":"<p>TiAl plays a crucial role in the field of aero-engine as a new lightweight high-temperature alloy. The <i>γ</i>/<i>α</i><sub>2</sub> lamellar TiAl single crystals exhibit the highest recorded plasticity, much higher than the soft phase <i>γ</i>-TiAl. This suggests that the hard phase <i>α</i><sub>2</sub>-Ti<sub>3</sub>Al may have a unique plastic deformation mechanism, which is important for essentially understanding the origin of unusual plasticity and further improving the mechanical properties of TiAl. Here, we found the dynamic sequential phase transformation between HCP and FCC under shear loading in <i>α</i><sub>2</sub>-Ti<sub>3</sub>Al, which is a novel plastic deformation mechanism comparable to twinning. We attribute this to the bond-breaking formation process called “catching bond”, which is the origin of atomic mechanism of phase transformation occurrence. This “catching bond” process is an effective way of energy dissipation that can release the internal stress while maintaining the integrity of structure. The higher cleavage energy than the generalized stacking fault energy (GSFE) guarantees the continuity of phase transformation during shearing. Moreover, the <i>γ</i>/<i>α</i><sub>2</sub> coherent interface can reduce the GSFE, thus decreasing the critical resolved shear stress (CRSS) of the phase transformation by 35%, which suggests that the phase transformation induced plastic mechanism easily occurs in the lamellar structure. This study reveals the plastic deformation mechanism of <i>α</i><sub>2</sub>-Ti<sub>3</sub>Al and explores the role of <i>γ</i>/<i>α</i><sub>2</sub> coherent interface on the plasticity, which is expected to provide guidance for further improving the mechanical properties of TiAl alloys.</p>","PeriodicalId":100685,"journal":{"name":"Interdisciplinary Materials","volume":"4 3","pages":"524-534"},"PeriodicalIF":24.5,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/idm2.12246","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144135730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Flexible Fiber-Shaped Supercapacitors: Structures, Materials, Fabrication Methods, and Applications 柔性纤维形超级电容器:结构、材料、制造方法和应用
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-13 DOI: 10.1002/idm2.12243
Ding Liu, Yuchang Xue, Xiao Yang, Yanan Shen, Pengyu Zhang, Hui Zheng, Chunyang Wang, Haisheng Chen, Xinghua Zheng, Ting Zhang

The advent of wearable electronics has generated considerable interest in the development of fiber-shaped supercapacitors (FSCs). FSCs have several applications, such as integration into wearable power fabrics for modular energy storage, coupling with specific devices, forming composite fibers, and combining with energy-harvesting fibers to develop integrated energy-harvesting and storage-usage fabrics. This review provides a comprehensive overview of FSCs based on their fundamental principles, detailing various structural configurations (e.g., parallel, wrapped, twisted, and coaxial) and substrate materials (e.g., carbon-based, polymeric, and metallic fibers), along with strategies for enhancing their electrochemical and mechanical performance. Furthermore, it outlines large-scale fabrication techniques, such as wet spinning, synchronous coupling, direct ink writing, and thermal drawing. This review identifies the challenges currently facing FSCs research and suggests directions for future development.

可穿戴电子产品的出现引起了人们对光纤形超级电容器(FSCs)发展的极大兴趣。FSCs有多种应用,例如集成到可穿戴动力织物中用于模块化能量存储,与特定设备耦合,形成复合纤维,以及与能量收集纤维结合开发集成能量收集和存储使用织物。本文综述了基于FSCs基本原理的全面概述,详细介绍了各种结构构型(如平行、缠绕、扭曲和同轴)和衬底材料(如碳基、聚合物和金属纤维),以及提高其电化学和机械性能的策略。此外,它概述了大规模的制造技术,如湿纺、同步耦合、直接墨水书写和热拉伸。本文总结了目前FSCs研究面临的挑战,并提出了未来的发展方向。
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引用次数: 0
High-Performance Memristors Based on Ordered Imine-Linked Two-Dimensional Covalent Organic Frameworks for Neuromorphic Computing 基于有序亚胺连接二维共价有机框架的高性能忆阻器用于神经形态计算
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-04-07 DOI: 10.1002/idm2.12244
Da Huo, Zhangjie Gu, Bailing Song, Yimeng Yu, Mengqi Wang, Lanhao Qin, Huicong Li, Decai Ouyang, Shikun Xiao, Wenhua Hu, Jinsong Wu, Yuan Li, Xiaodong Chi, Tianyou Zhai

Covalent organic frameworks (COFs) have emerged as highly promising materials for high-performance memristors due to their exceptional stability, molecular design flexibility, and tunable pore structures. However, the development of COF memristors faces persistent challenges stemming from the structural disorder and quality control of COF films, which hinder the effective regulation of active metal ion migration during resistive switching. Herein, we report the synthesis of high-quality, long-range ordered, imine-linked two-dimensional (2D) COFTP-TD film via the innovative surface-initiated polymerization (SIP) strategy. The long-range ordered one-dimensional (1D) nanochannels within 2D COFTP-TD film facilitate the stable and directed growth of conductive filaments (CFs), further enhanced by imine–CFs coordination effects. As a result, the fabricated memristor devices exhibit exceptional multilevel nonvolatile memory performance, achieving an ON/OFF ratio of up to 106 and a retention time exceeding 2.0 × 105 s, marking a significant breakthrough in porous organic polymer (POP) memristors. Furthermore, the memristors demonstrate high-precision waveform data recognition with an accuracy of 92.17%, comparable to software-based recognition systems, highlighting its potential in advanced signal processing tasks. This study establishes a robust foundation for the development of high-performance COF memristors and significantly broadens their application potential in neuromorphic computing.

共价有机框架(COFs)由于其优异的稳定性、分子设计灵活性和可调节的孔隙结构,已成为高性能忆阻器的极有前途的材料。然而,由于COF薄膜的结构混乱和质量控制,阻碍了对电阻开关过程中活性金属离子迁移的有效调控,COF忆阻器的发展面临着持续的挑战。在此,我们报告了通过创新的表面引发聚合(SIP)策略合成高质量,远程有序,亚胺连接的二维(2D) COFTP-TD薄膜。二维COFTP-TD薄膜内的远程有序一维纳米通道促进了导电细丝(CFs)的稳定和定向生长,亚胺- CFs的配位效应进一步增强了这一特性。因此,所制备的忆阻器器件表现出优异的多电平非易失性存储性能,实现了高达106的ON/OFF比和超过2.0 × 105 s的保持时间,标志着多孔有机聚合物(POP)忆阻器的重大突破。此外,该忆阻器显示出高精度的波形数据识别精度为92.17%,与基于软件的识别系统相当,突出了其在高级信号处理任务中的潜力。该研究为高性能COF记忆电阻器的发展奠定了坚实的基础,并显著拓宽了其在神经形态计算中的应用潜力。
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引用次数: 0
Outside Back Cover: Volume 4 Issue 2 外封底:第4卷第2期
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-03-26 DOI: 10.1002/idm2.12247

Outside Back Cover: The article of doi:10.1002/idm2.12239 presents a novel microgroovebased continuous-spinning (MCS) strategy for fabricating polyelectrolyte nanocomposite fibers with exceptional mechanical strength. This approach leverages shear flow within a Y-shaped microgroove hydrogel to induce the extension and alignment of irregularly coiled polymer chains, which enhances the electrostatic interaction sites between the ordered chains, thereby significantly improving the mechanical properties of the fibers.

封底外页:doi:10.1002/idm2.12239的文章介绍了一种新颖的基于微槽的连续纺丝(MCS)策略,用于制造具有超强机械强度的聚电解质纳米复合纤维。这种方法利用 Y 形微槽水凝胶内的剪切流来诱导不规则盘绕的聚合物链的延伸和排列,从而增强了有序链之间的静电相互作用位点,从而显著改善了纤维的机械性能。
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引用次数: 0
Outside Front Cover: Volume 4 Issue 2 外封面:第4卷第2期
IF 24.5 Q1 CHEMISTRY, PHYSICAL Pub Date : 2025-03-26 DOI: 10.1002/idm2.12185

Outside Front Cover: The study reported in doi:10.1002/idm2.12233 examines recent progress in tactile sensing and machine learning for texture perception, focusing on sensor design principles, touch- and sliding-based approaches, and associated machine learning algorithms. This image illustrates that the robots can recognize object textures through touch/sliding sensors and improve manipulation dexterity, critical for applications in healthcare, education, and space exploration. The work also discusses challenges and future opportunities, aiming to advance tactile perception in humanoid robotics.

外封面:该研究报告于doi:10.1002/idm2.12233,研究了触觉传感和机器学习在纹理感知方面的最新进展,重点关注传感器设计原则、基于触摸和滑动的方法以及相关的机器学习算法。该图像表明,机器人可以通过触摸/滑动传感器识别物体纹理,并提高操作灵活性,这对医疗保健、教育和太空探索的应用至关重要。这项工作还讨论了挑战和未来的机遇,旨在推进人形机器人的触觉感知。
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引用次数: 0
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