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Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

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Chinese Journal of Chemical engineering 2023年第9期61卷 140-146页

作者： Fangren Qian Lishan Peng Yujuan Zhuang Lei Liu Qingjun Chen School of Rare Earths University of Science and Technology of ChinaHefei 230026China Key Laboratory of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou 341000China Center for Computational Chemistry College of Chemistry and Chemical EngineeringWuhan Textile UniversityWuhan 430200China Institute of Process Engineering Chinese Academy of SciencesBeijing 100190China Langfang Technological Service Centre of Green Industry Langfang 065001China

Developing novel oxygen reduction reaction(ORR)catalysts with high activity is urgent for proton exchange membrane fuel ***,we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations,ranging from single-atom,nanocluster to bulk Pt *** results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale,and the Pt_(38)cluster had the lowest ORR overpotential(0.46 V)compared with that of Pt_(111)(0.57 V)and single atom Pt(0.7 V).Moreover,we established a volcano curve relationship between the ORR overpotential and binding energy of O*(ΔE_(O*),confirming the intermediate species anchored on Pt38cluster with suitable binding energy located at top of volcano *** interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve.

关键词： Density functional theory(DFT) calculations Pt-based electrocatalysts Oxygen reduction reaction

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Numerical verification for the effect of suppressing hydrogen embrittlement by Sn doping in the Al–Zn–Mg alloy

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International Journal of Hydrogen Energy 2024年 136卷 751-756页

作者： Ebihara, Ken-ichi Fujihara, Hiro Shimizu, Kazuyuki Yamaguchi, Masatake Toda, Hiroyuki Center for Computational Science & e-Systems Japan Atomic Energy Agency 2-4 Shirakata Ibaraki Tokai-mura Naka-gun319-1195 Japan Department of Mechanical Engineering Kyushu University 744 Motooka Nishi-ku Fukuoka Fukuoka-shi819-0395 Japan Department of Physical Science and Materials Engineering Iwate University 4-3-5 Ueda Iwate Morioka-shi020-8551 Japan

Hydrogen embrittlement (HE) suppression by doping an aluminum–zinc–magnesium (Al–Zn–Mg) alloy with tin (Sn) is reported experimentally. The suppression likely results from hydrogen absorption by Sn second-phase particles. We verified the suppression effect of the Sn second-phase particle absorbing hydrogen through numerical simulation using a model based on the reaction–diffusion equation incorporating the solid solution energy of hydrogen, which is evaluated by the first-principles calculation. Consequently, it was found that if the concentration of hydrogen solid solution sites in the Sn second-phase particle is five times higher than that of the Al phase, hydrogen absorption by the Sn second-phase particles is effective for suppressing HE. Therefore, in practice, the effect of Sn second-phase particle on HE suppression was limited. © 2024 The Authors

关键词： Numerical models

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Optical fiber-based surface plasmon resonance sensor for simultaneous measurement of relative humidity and temperature

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Applied Optics 2025年第9期64卷 2261-2268页

作者： Zhang, Qi Chen, Xiaopeng Li, Xinghui Wang, Huifang Zhou, Xue Yan, Xin Cheng, Tonglei State Key Laboratory of Synthetical Automation for Process Industries College of Information Science and Engineering National Frontiers Science Center for Industrial Intelligence and Systems Optimization Northeastern University Shenyang110819 China Department of Mechanical Engineering Politecnico di Milano Milan20156 Italy Foshan Graduate School of Innovation Northeastern University Guangdong Foshan528311 China Hebei Key Laboratory of Micro-Nano Precision Optical Sensing and Measurement Technology Qinhuangdao066004 China

In this work, an optical fiber sensor based on surface plasmon resonance (SPR) is proposed for simultaneous measurement of relative humidity (RH) and temperature, which is constructed by connecting two segments of thin-core fibers (TCFs) using a multimode fiber (MMF). The gold film was coated on TCFs to excite the SPR effect. One was further coated with carboxymethyl cellulose (CMC) to sense RH (Channel I), and the other was coated with gold nanoparticles (AuNPs) and polydimethylsiloxane (PDMS) to sense temperature (Channel II). The detection was performed via the resonance wavelength shift induced by the refractive index (RI) change of CMC and PDMS in relation to RH variation and temperature variation, respectively. The incorporation of gold nanoparticles enhances the sensitivity of the SPR sensor and shifts the resonance wavelengths, allowing for more outstanding demarcation of the SPR dip between the two portions inside the equivalent spectrum. Experimental results show that the sensor has an RH sensitivity of −1.053 nm/%RH and a temperature sensitivity of −2.306 nm/◦C. Moreover, the cross-sensitivity issue present in RH and temperature measurements was resolved by introducing a dual-wavelength matrix method. The proposed sensor offers high sensitivity, a simple structure, and ease of manufacturing, making it broadly applicable in fields such as food safety, biotechnology, and manufacturing. © 2025 Optica Publishing Group. All rights, including for text and data mining (TDM), Artificial Intelligence (AI) training, and similar technologies, are reserved.

关键词： Gold nanoparticles

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Understanding the Intrinsic Mechanism of High-Performance Electrocatalytic Nitrogen Fixation by Heterogenization of Homonuclear Dual-Atom Catalysts

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Energy & Environmental Materials 2025年第2期8卷 129-143页

作者： Yuefei Zhang Yu Yang Yu Zhang Xuefei Liu Wenjun Xiao Degui Wang Gang Wang Zhen Wang Jinshun Bi Jincheng Liu Xun Zhou Wentao Wang School of Integrated Circuit Guizhou Normal University School of physics and electronic science Guizhou Normal University Jincheng Research Institute of Opto-mechatronics Industry Shanxi Key Laboratory of Advanced Semiconductor Optoelectronic Devices and Integrated Systems Center for Rare Earth and Inorganic Functional Materials School of Materials Science and Engineering & National Institute for Advanced Materials Nankai University Haihe Laboratory of Sustainable Chemical Transformations Guizhou Provincial Key Laboratory of Computational Nano-Material Science Guizhou Education University

A heteronuclear dual transition metal atom catalyst is a promising strategy to solve and relieve the increasing energy and environment ***,the role of each atom still does not efficiently differentiate due to the high activity but low detectability of each transition metal in the synergistic catalytic process when considering the influence of heteronuclear induced atomic difference for each transition metal atom,thus seriously hindering intrinsic mechanism ***,we proposed coordinate environment vary induced heterogenization of homonuclear dual-transition metal,which inherits the advantage of heteronuclear transition metal atom catalyst but also controls the variable of the two atoms to explore the underlying *** on this proposal,employing density functional theory study and machine learning,23 kinds of homonuclear transition metals are doping in four asymmetric C3N for heterogenization to evaluate the underlying catalytic *** results demonstrate that five catalysts exhibit excellent catalytic performance with a low limiting potential of -0.28 to -0.48 *** the meantime,a new mechanism, "capture-charge distribution-recapturecharge redistribution",is developed for both side-on and end-on *** importantly,the pronate site of the first hydrogenation is identified based on this *** work not only initially makes a deep understanding of the transition dual metal-based heteronuclear catalyst indirectly but also broadens the development of complicated homonuclear dual-atom catalysts in the future.

关键词： electrocatalyst first principles heterogenization of homonuclear machine learning nitrogen reduction reaction

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OpenACC Unified Programming Environment for Multi-hybrid Acceleration with GPU and FPGA 38th

OpenACC Unified Programming Environment for Multi-hybrid Ac...

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38th International Conference on High Performance Computing, ISC High Performance 2023

作者： Boku, Taisuke Tsunashima, Ryuta Kobayashi, Ryohei Fujita, Norihisa Lee, Seyong Vetter, Jeffrey S. Murai, Hitoshi Nakao, Masahiro Tsuji, Miwako Sato, Mitsuhisa Center for Computational Sciences University of Tsukuba Tsukuba Japan Degree Programs in Systems and Information Engineering University of Tsukuba Tsukuba Japan Oak Ridge National Laboratory Oak Ridge United States RIKEN Center for Computational Science Kobe Japan

ISBN: (纸本)9783031408427

Accelerated computing in HPC such as with GPU, plays a central role in HPC nowadays. However, in some complicated applications with partially different performance behavior is hard to solve with a single type of accelerator where GPU is not the perfect solution in these cases. We are developing a framework and transpiler allowing the users to program the codes with a single notation of OpenACC to be compiled for multi-hybrid accelerators, named MHOAT (Multi-Hybrid OpenACC Translator) for HPC applications. MHOAT parses the original code with directives to identify the target accelerating devices, currently supporting NVIDIA GPU and Intel FPGA, dispatching these specific partial codes to background compilers such as NVIDIA HPC SDK for GPU and OpenARC research compiler for FPGA, then assembles binaries for the final object with FPGA bitstream file. In this paper, we present the concept, design, implementation, and performance evaluation of a practical astrophysics simulation code where we successfully enhanced the performance up to 10 times faster than the GPU-only solution. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Field programmable gate arrays (FPGA)

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Experimental on Ultrasonic Testing of Ultra-High-Toughness Cementitious Composite Under Mechanical Loading Damage 2nd

Experimental on Ultrasonic Testing of Ultra-High-Toughness C...

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2nd International Conference on Advanced Civil engineering and Smart Structures, ACESS 2023

作者： Peng, Sheng Sun, Huang-Kai Yang, Zhao He, Li Wu, Cai School of Urban Construction Wuhan University of Science and Technology Wuhan430065 China Hubei Provincial Engineering Research Center of Urban Regeneration Wuhan430065 China School of Civil Engineering Wuhan University Wuhan430062 China Hubei Province Key Laboratory of Systems Science in Metallurgical Process Wuhan430065 China School of Civil Engineering Hubei Engineering University Wuhan432000 China

ISBN: (纸本)9789819715138

In order to study the damage degree and ultrasonic pulse velocity (UPV) of ultra-high-toughness cementitious composite (UHTCC), this paper conducted mechanical load damage tests on three types of fiber-reinforced UHTCC. The study showed a clear correlation, with the UPV of the specimens decreasing significantly as the damage degree increases. A model for determining the damage stage of materials using UPV was proposed. It is noteworthy that this sensitivity varies among different fiber types, with Polyethylene Fiber (PEF) and Steel Fiber (SF) samples exhibiting more significant UPV reductions compared to Polyvinyl Alcohol Fiber (PVAF) samples. These findings provided a reference for the study of damage assessment methods for UHTCC structures based on UPV tests. This approach can serve as an early warning system to prevent catastrophic failures of UHTCC structures, enhancing their safety and durability in civil engineering applications. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2024.

关键词： Steel fibers

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Implementation and Performance Evaluation of Collective Communications Using CIRCUS on Multiple FPGAs

Implementation and Performance Evaluation of Collective Comm...

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2023 International Conference on High Performance Computing in Asia-Pacific Region Workshops, HPC Asia 2023

作者： Kikuchi, Kohei Fujita, Norihisa Kobayashi, Ryohei Boku, Taisuke Master's Program in Computer Science Degree Programs in Systems and Information Engineering Graduate School of Science and Technology University of Tsukuba Tsukuba Japan Center for Computational Sciences University of Tsukuba Tsukuba Japan

ISBN: (纸本)9781450399890

In the high-performance computing domain, Field Programmable Gate Array (FPGA) is a novel accelerator that exhibits high flexibility and performance characteristics distinct from other accelerators such as the Graphics processing Unit (GPU). Recent advanced high-end FPGA is equipped with multiple channels of high speed optical link up to 100Gbps performance for each. This is a crucial feature when we construct PC clusters with FPGAs as accelerators, however it is not easy to utilize from user kernels because this feature is implemented in low level and simple direct communication between neighboring FPGAs. In order to provide the communication feature between FPGAs for accelerated PC clusters, we developed a communication system named CIRCUS which implies a user-friendly API from OpenCL and is equipped with routing function over multi-hop communication on multi-dimensional torus network of FPGAs. However, current CIRCUS only provides a point-to-point communication between source and destination FPGAs. In ordinary parallel processing environment such as MPI, the user program the message passing with various collective communication functions for parallel algorithm, for instance Allreduce, Allgather, etc. In this paper, we implement the collective communication function over CIRCUS for user-friendly programming of ordinary parallel algorithms on FPGAs. As the first target, we implement Allreduce function which is the most essential and important function. The paper describes the CIRCUS system briefly followed by the design, implementation and preliminary performance evaluation on Intel Stratix10 FPGAs. © 2023 ACM.

关键词： Field programmable gate arrays (FPGA)

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Gaussian Beam Migration for Wide-Area Deep Ocean Floor Mapping

Gaussian Beam Migration for Wide-Area Deep Ocean Floor Mappi...

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2023 MTS/IEEE U.S. Gulf Coast, OCEANS 2023

作者： Charous, A. Ali, W.H. Ryu, P. Brown, D. Arsenault, K. Cho, B. Rimpau, K. March, A. Lermusiaux, P.F.J. Center for Computational Science and Engineering Massachusetts Institute of Technology Department of Mechanical Engineering CambridgeMA02139 United States Advanced Undersea Systems and Technology Group Mit Lincoln Laboratory LexingtonMA02421 United States

ISBN: (纸本)9798218142186

Cost-effective seafloor mapping at high resolution is yet to be attained. A possible solution consists of using a mobile, wide-aperture, sparse array with subarrays distributed across multiple autonomous surface vessels. Such wide-area mapping with multiple dynamic sources and receivers require accurate modeling and processing systems for imaging the seabed. In this paper, we focus on computational schemes and challenges for such high-resolution acoustic imaging or migration. Starting from the imaging condition from the adjoint-state method, we derive a closed-form expression for Gaussian beam migration in stratified media. We employ this technique on simulated data and on real data collected with our novel acoustic array over shipwrecks in the Boston Harbor. We compare Gaussian beam migration with diffraction stack and Kirchhoff migration, and we find that Gaussian beam migration produces the clearest images with the fewest artifacts. © 2023 The Marine Technology Society (MTS).

关键词： Cost effectiveness

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A Multi-phase Deep Learning Approach for Predicting HCC Response to TACE using Complete Computed Tomography

A Multi-phase Deep Learning Approach for Predicting HCC Resp...

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2023 IEEE EMBS Special Topic Conference on Data science and engineering in Healthcare, Medicine and Biology, IEEECONF 2023

作者： Chang, Shun Cheng Liu, Chien Fu Misztal, Marta Hsieh, Yi Hsien Lin, Che Taiwan School of Electronic Engineering and Computer Science Queen Mary University of London United Kingdom Department of Electrical Engineering Ntu Taiwan Center for Computational and Systems Biology Center for Biotechnology Ntu Taiwan Smart Medicine and Health Informatics Program Ntu Taiwan

ISBN: (纸本)9798350383386

In this research study, we compare the predictive performance of two advanced deep learning-based models in order to provide a solution to TACE (Transarterial Chemoembolization) response prediction in HCC (Hepatocellular Carcinoma) patients. Using entire abdominal CT scans enabled a broader perspective available for the model, eliminating the need for segmentation during the preprocessing. Making use of both single-phase and multi-phase CT imaging, we have used DenseNet121 and have obtained an accuracy of 80% for the multi-phase *** Relevance: The ability to predict the effectiveness of TACE treatment prior to its administration makes it possible to provide a better decision-making aid for physicians and patients. © 2023 IEEE.

关键词： Computerized tomography

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Automated Crowd Parameter Estimation and Crowd Movement Analysis in Kumbh Mela 6th

Automated Crowd Parameter Estimation and Crowd Movement Anal...

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6th International Conference of Transportation Research Group of India, CTRG 2021

作者： Choubey, Nipun Verma, Ashish Chakraborty, Anirban Department of Computational and Data Sciences Indian Institute of Science Bangalore India Robert Bosch Center for Cyber-Physical Systems Indian Institute of Science Bangalore India Department of Civil Engineering Indian Institute of Science Bangalore India

ISBN: (纸本)9789811942037

Understanding crowd behavior is essential in mass religious gatherings for crowd managers. Surveillance devices such as CCTV provide data in real time in the form of raw video, while the crowd manager estimates the crowd state from video based on their experience. In this study, we propose a methodology to automate the crowd parameter estimation process using an object detection model and tracking algorithm, which will assist crowd managers in estimating the state of the crowd. There are two key contributions to this study. First, the study proposes a methodology to automate crowd parameter estimation from video in a mass religious gathering. Second, the existing state-of-the-art object detection model has been improved to adapt to the challenging situation of mass religious gatherings with high density, high diversity crowd videos. CCTV videos from Kumbh Mela 2016 are used for this study. © 2023, Transportation Research Group of India.

关键词： Computer vision

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