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Scaled-up synthesis of defect-rich layered double hydroxide monolayers without organic species for efficient oxygen evolution reaction

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Green Energy & Environment 2022年第5期7卷 975-982页

作者： Haoyuan Chi Jingwen Dong Tian Li Sha Bai Ling Tan Jikang Wang Tianyang Shen Guihao Liu Lihong Liu Luyi Sun Yufei Zhao Yu-Fei Song State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing100029China College of Chemistry Key Laboratory of Theoretical&Computational Photochemistry of Ministry of EducationBeijing Normal UniversityBeijing100875China Polymer Program Institute of Materials Science and Department of Chemical&Biomolecular EngineeringUniversity of ConnecticutStorrsConnecticut06269USA Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing100029China

The scaled-up synthesis of organic-free monolayer nanomaterials is highly desirable,especially in obtaining green energy by *** this study,a method for the scaled-up synthesis of the series of monolayer layered double hydroxides(LDHs)without the addition of organic solvents is reported via the separate nucleation and aging steps *** resulting monolayer LDHs with the thicknesses of less than 1 nm showed a narrow thickness distribution.X-ray absorption fine-structure revealed that monolayer NiFe-LDH nanosheets have a number of oxygen and metal vacancies *** a practical application,monolayer NiFe-LDH nanosheets containing defects showed an enhanced electrocatalytic water oxidation activity compared with that of bulk *** functional theory calculations uncovered that excellent catalytic activity is attributed to vacancies *** proposed method is an economical and universally applicable strategy for the scaled-up production of monolayer LDHs.

关键词： process synthesis monolayer

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Preliminary Evaluation of Kyokko for Inter-FPGA Communication Framework CIRCUS

Preliminary Evaluation of Kyokko for Inter-FPGA Communicatio...

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IEEE International Conference on Cluster Computing Workshops and Posters (CLUSTER WORKSHOPS)

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

In recent years, Field-programmable Gate Arrays (FPGAs) are gaining attention as computational acceleration devices in the field of high-performance computing. By implementing specialized circuits that can be customiz... 详细信息

ISBN: (数字)9798350383454

ISBN: (纸本)9798350383461

关键词： Conferences High performance computing Circuits Cluster computing Low latency communication Field programmable gate arrays

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High Resolution of City-Level Climate Simulation by GPU with Multi-physical Phenomena 18th

High Resolution of City-Level Climate Simulation by GPU with...

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18th IFIP WG 10.3 International Conference on Network and Parallel Computing, NPC 2021

作者： Watanabe, Koei Kikuchi, Kohei Boku, Taisuke Sato, Takuto Kusaka, Hiroyuki Master’s Program in Computer Science Graduate School of Systems and Information Engineering University of Tsukuba Tsukubashi Japan Center for Computational Sciences University of Tsukuba Tsukubashi Tennodi Japan

ISBN: (纸本)9783030935702

In this paper, we describe the Graphics Processing Unit (GPU) implementation of our City-LES code on detailed large eddy simulations, including the multi-physical phenomena on fluid dynamics, heat absorption and reflection by surface and building materials, cloud effects, and even sunlight effect. Because a detailed simulation involving these phenomena is required for analyses at the street level and several meters of resolution, the computation amount is enormous, and ordinary CPU computation cannot provide sufficient performance. Therefore, we implemented the entire code on GPU clusters with large-scale computing. We applied OpenACC coding to incrementally implement relatively easy programming and eliminate data transfers between the CPU and GPU memories. Based on this research, we determined that the elimination of data transfers is effective, even in the case where a part of the code execution on the GPU is slower than the CPU, owing to the absence of spatial parallelism. The objective of this study is to perform a complete climate simulation on a few square-kilometers field around the Tokyo Station, considering the finest resolution of the original highlighted area of the Marathon race in the Olympic Games Tokyo 2020. We successfully transferred the entire code to the GPU to provide approximately eight times the performance of CPU-only computation on multi-GPU per node with a large scale cluster. © 2022, IFIP International Federation for Information Processing.

关键词： Graphics processing unit

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Synergetic effects of multiple junction and surface hydroxyl in Cu/CuO/Cu2O/TiO2 heterostructures towards highly efficient photocatalysts for hydrogen generation

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Materials science for Energy Technologies 2025年 8卷 131-142页

作者： Subagyo, Riki Anindika, Garcelina Rizky Aufkani, Afif Akmal Zhang, Lei Ardhyananta, Hosta Burhan, R.Y. Perry Nugraheni, Zjahra Vianita Akhlus, Syafsir Bahruji, Hasliza Prasetyoko, Didik Wellia, Diana Vanda Ivansyah, Atthar Luqman Arramel Kusumawati, Yuly Department of Chemistry Faculty of Science and Analytic Data Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Center of Excellence Applied Physics and Chemistry Nano Center Indonesia Jl PUSPIPTEK South Tangerang Banten15314 Indonesia Department of Physics National University of Singapore Singapore117551 Singapore Department of Materials and Metallurgical Engineering Faculty of Industrial Technology and Systems Engineering Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Andalas Padang25163 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung40132 Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No.10 West Java Bandung40132 Indonesia

The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide band gap of a photo-sensitive material of TiO2 are detrimental toward the targeted catalytical reaction. In this study, we present the rational design, fabrication, photocatalytic performance of TiO2-Cu/CuO/Cu2O heterostructures (CuTi) using viable chemical reduction method. The Z-scheme and S-scheme are succesfully generated across the TiO2/CuO/Cu2O interfaces, while the Schottky junction arises on the Cu perimeters. This is evidenced from the blue shifted about 0.3 eV of Cu 2p core level determined by using X-ray photoemission spectroscopy (XPS), in combination with the formation of inverse V-shape of the Mott-Schottky plots. In addition, we find that Cu/CuO/Cu2O facilitates photon absorption range up to the visible region. The multiple heterojunction and the large number of OHsurface enhanced charge carrier transfer are associated to the suppression of photoluminescence (PL) intensity, high surface hydroxyl (OHsurface) density in CuTi probed by XPS, and fast electron transfer based on the electrochemical measurements. The presence of OHsurface inhibits the recombination of electron. A significant H2 photogeneration rate enhancement is achieved when an optimized 5 wt% Cu/CuO/Cu2O concentration is used on TiO2 to achieve 7,157.19 μmol·g−1 (1,789.30 μmol·g−1·h−1). Based on this finding, zero emission energy innitiative could be materialized under multiple heterojunctions in photocatalytic process is beneficial for enhancing the H2 production. © 2025 The Authors

关键词： Titanium dioxide

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Local Sequential MCMC for Data Assimilation with Applications in Geoscience

arXiv

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arXiv 2024年

作者： Ruzayqat, Hamza Knio, Omar Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

This paper presents a new data assimilation (DA) scheme based on a sequential Markov Chain Monte Carlo (SMCMC) DA technique [36] which is provably convergent and has been recently used for filtering, particularly for high-dimensional non-linear, and potentially, non-Gaussian state-space models. Unlike particle filters, which can be considered exact methods and can be used for filtering non-linear, non-Gaussian models, SMCMC does not assign weights to the samples/particles, and therefore, the method does not suffer from the issue of weight-degeneracy when a relatively small number of samples is used. We design a localization approach within the SMCMC framework that focuses on regions where observations are located and restricts the transition densities included in the filtering distribution of the state to these regions. This results in immensely reducing the effective degrees of freedom and thus improving the efficiency. We test the new technique on high-dimensional (d ∼ 104 − 105) linear Gaussian model and non-linear shallow water models with Gaussian noise with real and synthetic observations. For two of the numerical examples, the observations mimic the data generated by the Surface Water and Ocean Topography (SWOT) mission led by NASA, which is a swath of ocean height observations that changes location at every assimilation time step. We also use a set of ocean drifters' real observations in which the drifters are moving according the ocean kinematics and assumed to have uncertain locations at the time of assimilation. We show that when higher accuracy is required, the proposed algorithm is superior in terms of efficiency and accuracy over competing ensemble methods and the original SMCMC *** Codes 62M20, 60G35, 60J20, 94A12, 93E11, 65C40 © 2024, CC BY.

关键词： Markov chains

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Mass transport in a highly immiscible alloy on extended shear deformation

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Journal of Materials science & Technology 2023年第3期134卷 197-208页

作者： Miao Song Jia Liu Xiaolong Ma Qin Pang Matthew J.Olszta Joshua Silverstein Madhusudhan R.Pallaka Peter V.Sushko Suveen N.Mathaudhu Cynthia Powell Arun Devaraj Bharat Gwalani Physical and Computational Sciences Directorate Pacific Northwest National Laboratory902 Battelle BoulevardRichlandWA 99354USA Energy and Environmental Directorate Pacific Northwest National Laboratory902 Battelle BoulevardRichlandWA 99354USA Material Science and Engineering Program University of CaliforniaRiversideCA92521USA Colorado School of Mines 1500 Illinois St.GoldenCO 8040USA Department of Materials Science and Engineering North Carolina State UniversityRaleighNC27695-7907USA State Key Laboratory of Powder Metallurgy Central South Uni-versityChangsha 410083China

Forced mixing to a single-phase or supersaturated solid solution(SSS)and its prerequisite microstructure evolution in immiscible systems has been a focus of research for fundamental science and practical *** the formation of SSS by shear deformation could enable a material design beyond conventional equilibrium microstructure in immiscible ***,a highly immiscible Cu-50 at.%Cr binary alloy(mixing enthalpy of∼20 kJ mol^(−1))was employed to investigate the microstructure evolution and localized tendencies of SSS during severe shear *** results demonstrate the dislocation mediated microstructural refinement process in each phase of the binary alloy and the mechanisms associated with localized solute supersaturation as a function of shear *** grain refinement in the softer Cu phase occurs owing to the strain localization driving the preferential dynamic *** grain refinement of the Cr phase,however,is enabled by the progressive evolution of grain lamination,splitting,and fragmentation as a function of shear *** solute supersaturation is found to be strongly dependent on the local environments that affect the dislocation activity,including the level of microstructure refinement,the interfacial orientation relationship,the mechanical incompatibility,and the localized preferential phase *** initio simulations confirm that it is more favorable to oxidize Cr than Cu at incoherent Cu/Cr interfaces,limiting the mass transport on an incoherent *** results unveil the mechanism underpinning the non-equilibrium mass transport in immiscible systems upon severe deformation that can be applied to produce immiscible alloys with superior mechanical properties.

关键词： Tribology Immiscible alloys Nanostructures Shear deformation Forced mixing Atom probe

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Strategies to Reduce Long-Term Drug Resistance by Considering Effects of Differential Selective Treatments 3rd

Strategies to Reduce Long-Term Drug Resistance by Considerin...

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3rd International Symposium on Mathematical and computational Oncology, ISMCO 2021

作者： Ghodsi Asnaashari, Tina Chang, Young Hwan Department of Biomedical Engineering and Computational Biology Program Oregon Health and Science University Portland United States

ISBN: (纸本)9783030912406

Despite great advances in modeling and cancer therapy using optimal control theory, tumor heterogeneity and drug resistance are major obstacles in cancer treatments. Since recent biological studies demonstrated the evidence of tumor heterogeneity and assessed potential biological and clinical implications, tumor heterogeneity should be taken into account in the optimal control problem to improve treatment strategies. Here, first we study the effects of two different treatment strategies (i.e., symmetric and asymmetric) in a minimal two-population model to examine the long-term effects of these treatment methods on the system. Second, by considering tumor adaptation to treatment as a factor of the cost function, the optimal treatment strategy is derived. Numerical examples show that optimal treatment decreases tumor burden for the long-term by decreasing rate of tumor adaptation over time. © 2021, Springer Nature Switzerland AG.

关键词： Tumors

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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

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Journal of Physical Chemistry A 2022年第49期126卷 9154-9164页

作者： Li, Wenfei Ou, Qi Chen, Yixiao Cao, Yu Liu, Renxi Zhang, Chunyi Zheng, Daye Cai, Chun Wu, Xifan Wang, Han Chen, Mohan Zhang, Linfeng AI for Science Institute Beijing100080 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States HEDPS CAPT College of Engineering School of Physics Peking University Beijing100871 China Department of Physics Temple University PhiladelphiaPA19122 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China DP Technology Beijing100080 China

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), an ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model and then use the DeePKS model to label a much larger amount of configurations to train an ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open source and ready for use in various applications. © 2022 The Journal of Physical Chemistry A. All right reserved.

关键词： Density functional theory

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Improved Metaheuristics with Machine Learning Enabled Medical Decision Support System

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Computers, Materials & Continua 2022年第11期73卷 2423-2439页

作者： Sara A.Althubiti JoséEscorcia-Gutierrez Margarita Gamarra Roosvel Soto-Diaz Romany F.Mansour Fayadh Alenezi Department of Computer Science College of Computer and Information SciencesMajmaah UniversityAl-Majmaah11952Saudi Arabia Research Center-CIENS Escuela Naval de Suboficiales A.R.C.“Barranquilla”BarranquillaColombia Electronics and Telecommunications Engineering Program Universidad Autónoma del CaribeBarranquilla080001Colombia Departament of Computational Science and Electronic Universidad de la CostaCUCBarranquilla080001Colombia Biomedical Engineering Program Universidad Simón BolívarBarranquilla080001Colombia Department of Mathematics Faculty of ScienceNew Valley UniversityEl-Kharga 72511Egypt Department of Electrical Engineering College of EngineeringJouf UniversitySaudi Arabia

Smart healthcare has become a hot research topic due to the contemporary developments of Internet of Things(IoT),sensor technologies,cloud computing,and ***,the latest advances of Artificial Intelligence(AI)tools find helpful for decision-making in innovative healthcare to diagnose several *** Cancer(OC)is a kind of cancer that affects women’s ovaries,and it is tedious to identify OC at the primary stages with a high mortality *** OC data produced by the Internet of Medical Things(IoMT)devices can be utilized to differentiate *** this aspect,this paper introduces a new quantum black widow optimization with a machine learningenabled decision support system(QBWO-MLDSS)for smart *** primary intention of the QBWO-MLDSS technique is to detect and categorize the OC rapidly and ***,the QBWO-MLDSS model involves a Z-score normalization approach to pre-process the *** addition,the QBWO-MLDSS technique derives a QBWO algorithm as a feature selection to derive optimum feature ***,symbiotic organisms search(SOS)with extreme learning machine(ELM)model is applied as a classifier for the detection and classification of ELM model,thereby improving the overall classification *** design of QBWO and SOS for OC detection and classification in the smart healthcare environment shows the study’s *** experimental result analysis of the QBWO-MLDSS model is conducted using a benchmark dataset,and the comparative results reported the enhanced outcomes of the QBWO-MLDSS model over the recent approaches.

关键词： Ovarian cancer decision support system smart healthcare IoMT deep learning feature selection

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Deep Learning with Backtracking Search Optimization Based Skin Lesion Diagnosis Model

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Computers, Materials & Continua 2022年第1期70卷 1297-1313页

作者： C.S.S.Anupama L.Natrayan E.Laxmi Lydia Abdul Rahaman Wahab Sait Jose Escorcia-Gutierrez Margarita Gamarra Romany F.Mansour Department of Electronics&Instrumentation Engineering V.R.Siddhartha Engineering CollegeVijayawada520007India Department of Mechanical Engineering Saveetha School of EngineeringSIMATSChennai602105India Department of Computer Science and Engineering Vignan’s Institute of Information TechnologyVisakhapatnam530049India Department of Archives and Communication King Faisal University31982Kingdom of Saudi Arabia Electronic and Telecommunicacions Program Universidad Autonoma del CaribeBarranquilla08001Colombia Department of Computational Science and Electronic Universidad de la CostaCUCBarranquilla08001Colombia Department of Mathematics Faculty of ScienceNew Valley UniversityEl-Kharga72511Egypt

Nowadays,quality improvement and increased accessibility to patient data,at a reasonable cost,are highly challenging tasks in healthcare *** of Things(IoT)and Cloud Computing(CC)architectures are utilized in the development of smart healthcare *** entities can support real-time applications by exploiting massive volumes of data,produced by wearable sensor *** advent of evolutionary computation algorithms andDeep Learning(DL)models has gained significant attention in healthcare diagnosis,especially in decision making *** cancer is the deadliest disease which affects people across the *** skin lesion classification model has a highly important application due to its fine-grained variability in the presence of skin *** current research article presents a new skin lesion diagnosis model i.e.,Deep Learning with Evolutionary Algorithm based Image Segmentation(DL-EAIS)for IoT and cloud-based smart healthcare ***,the dermoscopic images are captured using IoT devices,which are then transmitted to cloud servers for further ***,Backtracking Search optimization Algorithm(BSA)with Entropy-Based Thresholding(EBT)i.e.,BSA-EBT technique is applied in image *** by,Shallow Convolutional Neural Network(SCNN)model is utilized as a feature *** addition,Deep-Kernel Extreme LearningMachine(D-KELM)model is employed as a classification model to determine the class labels of dermoscopic *** extensive set of simulations was conducted to validate the performance of the presented method using benchmark *** experimental outcome infers that the proposed model demonstrated optimal performance over the compared techniques under diverse measures.

关键词： Intelligent models skin lesion dermoscopic images smart healthcare internet of things

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