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Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO3 and PbNiO3 revealed by hard x-ray photoemission spectroscopy

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arXiv 2023年

作者： Yamaguchi, Tatsuya Furo, Mizuki Sakai, Yuki Nishikubo, Takumi Hojo, Hajime Azuma, Masaki Oka, Kengo Mori, Daisuke Inaguma, Yoshiyuki Mizumaki, Masaichiro Yamamoto, Kento Kuneš, Jan Mizokawa, Takashi Hariki, Atsushi Department of Physics and Electronics Graduate School of Engineering Osaka Metropolitan University 1-1 Gakuen-cho Nakaku Osaka Sakai599-8531 Japan Ebina243-0435 Japan Materials and Structures Laboratory Institute of Innovative Research Tokyo Institute of Technology 4259 Nagatsuta Midori Yokohama226-8501 Japan Department of Advanced Materials Science and Engineering Faculty of Engineering Sciences Kyushu University 6-1 Kasuga-koen Fukuoka Kasuga816-8580 Japan Department of Applied Chemistry Faculty of Science and Engineering Chuo University 1-13-27 Kasuga Bunkyo-ku Tokyo112-8551 Japan Department of Applied Chemistry Faculty of Science and Engineering Kindai University 3-4-1 Kowakae Osaka Higashi-Osaka577-8502 Japan Department of Chemistry Faculty of Science Gakushuin University 1-5-1 Mejiro Toshima-ku Tokyo171-8588 Japan Department of Applied Chemistry Graduate School of Engineering Mie University Mie Tsu514-8507 Japan Institute of Industrial Nanomaterials Kumamoto University 2-39-1 Kurokami Chuo-ku Kumamoto860-8555 Japan Department of Applied Physics Waseda University 3-4-1 Okubo Shinjuku-ku Tokyo169-8555 Japan Institute of Solid State Physics TU Wien Vienna1040 Austria Department of Condensed Matter Physics Faculty of Science Masaryk University Kotlářská 2 Brno611 37 Czech Republic

Perovskites with Bi or Pb on the A site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO3. We employ hard x-ray photoemission spectroscopy of Ni 2p core level as well as valence band to probe the electronic structure of BiNiO3 and PbNiO3. The experimental results supported by theoretical calculations using dynamical mean-field theory reveal essentially identical electronic structure of the Ni-O subsystem typical of Ni2+ charge-transfer insulators. The two materials are distinguished by filling of the Bi(Pb)-O antibonding states in the vicinity of the Fermi level, which is responsible for the Bi disproportionation in BiNiO3 at ambient pressure and absence of similar behavior in PbNiO3. The present experiments provide evidence for this conclusion by revealing the presence/absence of Bi/Pb 6s states at the top of the valence band in the two materials. © 2023, CC BY.

关键词： Electronic structure

Precise large-scale chemical transformations on surfaces: deep learning meets scanning probe microscopy with interpretability

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arXiv 2024年

作者： Wu, Nian Aapro, Markus Jestilä, Joakim S. Drost, Robert García, Miguel Martínez Torres, Tomás Xiang, Feifei Cao, Nan He, Zhijie Bottari, Giovanni Liljeroth, Peter Foster, Adam S. Department of Applied Physics Aalto University Helsinki02150 Finland Departamento de Química Orgánica Universidad Autónoma de Madrid Madrid28049 Spain IMDEA-Nanociencia Campus de Cantoblanco Madrid28049 Spain Institute for Advanced Research in Chemical Sciences Universidad Autónoma de Madrid Madrid28049 Spain nanotech@surfaces Laboratory Empa-Swiss Federal Laboratories for Materials Science and Technology Dübendorf8600 Switzerland Department of Computer Science Aalto University Helsinki02150 Finland WPI Nano Life Science Institute Kanazawa University Kanazawa610101 Japan

Scanning Probe Microscopy (SPM) techniques have shown great potential in fabricating nanoscale structures endowed with exotic quantum properties achieved through various manipulations of atoms and molecules. However, precise control requires extensive domain knowledge, which is not necessarily transferable to new systems and cannot be readily extended to large-scale operations. Therefore, efficient and autonomous SPM techniques are needed to learn optimal strategies for new systems, in particular for the challenge of controlling chemical reactions and hence offering a route to precise atomic and molecular construction. In this paper, we developed a software infrastructure named AutoOSS (Autonomous On-Surface Synthesis) to automate bromine removal from hundreds of Zn(II)-5,15-bis(4-bromo-2,6-dimethylphenyl)porphyrin (ZnBr2Me4DPP) on Au(111), using neural network models to interpret STM outputs and deep reinforcement learning models to optimize manipulation parameters. This is further supported by Bayesian Optimization Structure Search (BOSS) and Density Functional Theory (DFT) computations to explore 3D structures and reaction mechanisms based on STM images. © 2024, CC BY.

关键词： Surface chemistry

Programming Plagiarism and Collusion: Student Perceptions and Mitigating Strategies in Indonesia

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Programming Plagiarism and Collusion: Student Perceptions an...

IEEE International Conference on Teaching, Assessment and Learning for Engineering (TALE)

作者： Oscar Karnalim Irwan Alnarus Kautsar Bayu Rima Aditya Yogi Udjaja Matahari Bhakti Nendya I Nyoman Darma Kotama Faculty of Information Technology Maranatha Christian University Indonesia Faculty of Science and Technology Universitas Muhammadiyah Sidoarjo Indonesia School of Applied Science Telkom University Indonesia School of Computer Science Bina Nusantara University Indonesia Faculty of Information Technology Duta Wacana Christian University Indonesia Post Graduate Electrical Engineering Udayana University Indonesia

ISBN: (纸本)9781665436885

Many strategies have been proposed to mitigate programming plagiarism and collusion. However, the effectiveness can vary across learning environments due to different cultural and/or geographical backgrounds. A few specific studies have been conducted to provide a better picture about the matter in particular countries, but none of them focus on a developing country. This paper proposes a country-specific study for Indonesia, a developing country. Specifically, it summarizes student perceptions of programming plagiarism and collusion on 345 students from 16 universities. This paper also presents a list of strategies for mitigating programming plagiarism and collusion in six universities. Finally, it highlights remaining issues and recommends some practical solutions.

关键词： Plagiarism Education Developing countries Cultural differences Programming profession

Engineering the Electronic Structure of Two-Dimensional Mos2 by Ni Dopants for Pollutant Degradation

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SSRN

SSRN 2023年

作者： Li, Zongling Zhang, Liang Wang, Li Yu, Wenguang Zhang, Shixin Li, Xianquan Zhai, Shangru Faculty of Light Industry and Chemical Engineering Dalian Polytechnic University Dalian116034 China Chinese Academy of Science Key Laboratory of Science and Technology on Applied Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian116023 China Laboratory of High-Resolution Mass Spectrometry Technologies CAS Key laboratory of Separation Science for Analytical Chemistry Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian116023 China Dalian National Laboratory for Clean Energy Division of Energy Research Resources Dalian Institute of Chemical Physics Chinese Academy of Sciences Liaoning Dalian116023 China

The advanced oxidation process of peroxymonosulfate mediated through metal-doped MoS2 catalysts has attracted extensive attention in recent years, while the understanding of structure-performance relationship with the doping component and MoS2 is still challenging but highly desirable. In this work, a stable Ni-doped 2H-MoS2 catalyst was prepared via a simple one-step hydrothermal method, and employed as efficient PMS activators for the degradation of sulfamethoxazole (SMX). It is revealed that the degradation rate of 2%Ni doped 2H-MoS2 catalyst for SMX can achieve 93% within 60 minutes, which was 1.5 times than that of counterpart (2H-MoS2). A series of in-depth characterizations and DFT calculations revealed that the introducing of Ni greatly enhanced the generation of hydroxyl radicals, decreased the adsorption energy barriers for PMS and dramatically accelerated the reaction efficiency. Besides, a more stable structure and a higher cycling stability during reaction were obtained after Ni doping on the 2H-MoS2. Based on the results of systematic study, this work elucidates a fundamental understanding of structure-activity relationship on doping MoS2 catalysts, and provides a new strategy for the construction of efficient PMS activators. © 2023, The Authors. All rights reserved.

关键词： Molybdenum compounds

Security of the Cryptosystem GPT Based on Rank Codes and Term-rank Codes

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Security of the Cryptosystem GPT Based on Rank Codes and Ter...

Engineering and Telecommunication (En&T), International Conference

作者： Du Hoan Nguyen Huu Loc Pham Linh Le Thi Trang Phystech School of Radio Engineering and Computer Science Moscow Institute of Physics and TechnologyMoscowRussia Information Technology Faculty Electric Power University Hanoi Vietnam

ISBN: (纸本)9781728183916

This paper investigates public key cryptosystems (PKC) in the rank metric and term-rank metric. For security analysis of cryptosystems, we introduce a GPT system. Recently, respective structural attacks this system were proposed by Over-beck. For GPT system, Overbeck's attack succeeds in polynomial time. We will discuss the new construction of Shiki system. This paper describes Overbeck's attack to the new Shiki system. Also, investigation of the possibility of using term-rank codes in public key cryptosystems.

关键词： Measurement Codes Linear codes Public key cryptography Cryptography

Subdiffusive wave transport and weak localization transition in three-dimensional stealthy hyperuniform disordered systems

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Physical Review B 2022年第6期105卷 064204-064204页

作者： F. Sgrignuoli S. Torquato L. Dal Negro Department of Electrical and Computer Engineering & Photonics Center Boston University 8 Saint Mary's Street Boston Massachusetts 02215 USA Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA Division of Material Science and Engineering Boston University 15 Saint Mary's Street Brookline Massachusetts 02446 USA Department of Physics Boston University 590 Commonwealth Avenue Boston Massachusetts 02215 USA

The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector electromagnetic waves scattered by resonant electric dipoles spatially arranged in 3D space by stealthy hyperuniform disordered point patterns. Three-dimensional stealthy hyperuniform disordered systems are engineered with different structural correlation properties determined by their degree of stealthiness χ. Such fine control of exotic states of amorphous matter enables the systematic design of optical media that interpolate in a tunable fashion between uncorrelated random structures and crystalline materials. By solving the electromagnetic multiple scattering problem using Green's matrix spectral method, we establish a transport phase diagram that demonstrates a distinctive transition from a diffusive to a weak localization regime beyond a critical scattering density that depends on χ. The transition is characterized by studying the Thouless number and the spectral statistics of the scattering resonances. In particular, by tuning the χ parameter, we demonstrate large spectral gaps and suppressed subradiant proximity resonances, facilitating light localization. Moreover, consistently with previous studies, our results show a region of the transport phase diagram where the investigated scattering systems become transparent. Our work provides a systematic description of the transport and weak localization properties of light in stealthy hyperuniform structures and motivates the engineering of photonic systems with enhanced light-matter interactions for applications to both classical and quantum devices.

关键词： Anderson localization Light-matter interaction Mesoscopics Photonics Scattering theory Weak localization Metamaterials

A Monte Carlo simulation framework for investigating the effect of inter-track coupling on H2O2 productions at ultra-high dose rates

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arXiv 2024年

作者： Abolfath, Ramin Fardirad, Sedigheh Kacem, Houda Vozenin, Marie-Catherine Ghasemizad, Abbas Department of Physics and Astronomy Howard University WashingtonDC20059 United States Department of Radiation Physics and Oncology University of Texas MD Anderson Cancer Center HoustonTX75031 United States Physics Department Sharif University of Technology P.O.Box 11365-9161 Azadi Avenue Tehran Iran Department of Physics Faculty of Science University of Guilan P.O. Box 41335-1914 Rasht Iran The sector of radiobiology applied to radiotherapy Radiation Oncology Department Geneva University Hospital Geneva Switzerland LiRR- laboratory of innovation in radiobiology applied to radiotherapy Faculty of Medicine University of Geneva Geneva Switzerland Laboratory of Radiation Oncology Radiation Oncology Service Department of Oncology CHUV Lausanne University Hospital University of Lausanne Lausanne Switzerland

Background: Lower production of H2O2 in water is a hallmark of ultra-high dose rate (UHDR) compared to the conventional dose rate (CDR). However, the current computational models based on the predicted yield of H2O2 are the opposite of the experimental data. Purpose: To present a multi-scale formalism to reconcile the theoretical modeling and the experimental observations of H2O2 production and provide a mechanism for the suppression of H2O2 at FLASH-UHDR. Methods: We construct an analytical model for the rate equation in the production of H2O2 from ·OH-radicals and use it as a guide to propose a hypothetical geometrical inhomogeneity in the configuration of particles in the UHDR beams. We perform a series of Monte Carlo (MC) simulations of the track structures for a system of charged particles impinging the medium in the form of clusters and/or bunches. Results: We demonstrate the interplay of diffusion, reaction rates, and overlaps in track-spacing attribute to a lower yield of H2O2 at UHDR vs. CDR. This trend is reversed if spacing among the tracks becomes larger than a critical value, with a length scale that is proportional to the diffusion length of ·OH-radicals modulated by a rate of decay due to recombination with other species, available within a track, and the space among the tracks. The latter is substantial on the suppressing of the H2O2 population at UHDR relative to CDR. Under these conditions in our MC setup, the reduction of H2O2 dose rate effect within 1ms time-scale is attributed mainly to several orders of magnitude earlier times, e.g., 1 ns of the e−aq reaction with ·OH-radicals and negligible reaction with ·H. Conclusions: Based on our analysis of the present work, at UHDR, the lower yield in H2O2 can be interpreted as a signature of bunching the particles in beams of ionizing radiation, and temporal correlations and time-dependent chain of reactions. The beams enter the medium in closely packed clusters and form inhomogeneities in the track-str

关键词： Reaction rates

A Multidisciplinary Effort for Smart Health Assistive technology in a Children's Psychiatric Unit

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A Multidisciplinary Effort for Smart Health Assistive Techno...

IEEE International Conference on Microwaves, Communications, Antennas and Electronic Systems, COMCAS

作者： Itai Dabran Meira Levy Michal Pauzner Mariela Mosheva Tom Sofer Tal Shilton Eitan Eldar Doron Gothelf Computer Science Faculty Technion - Israel Institute of Technology Haifa Israel Department of Industrial Engineering and Management Shenkar College Ramat Gan Israel Department of Visual Communication Azrieli Faculty of Design Shenkar College Ramat Gan Israel The Edmond and Lily Safra Children's Hospital Chaim Sheba Medical Centre Tel HaShomer Israel Applied Behavior Analysis in Psychiatry Program Chaim Sheba Medical Centre Tel HaShomer Israel

ISBN: (数字)9798350348187

ISBN: (纸本)9798350348194

This paper demonstrates the importance of interdisciplinary collaboration between teams of medical researchers, product design researchers, and computer science students. Their combined work resulted in both a concept and a product, a Smart Health Assistive Bag for children being hospitalized. The Child Psychiatry Inpatient Unit at Sheba Medical Center provides mental health services to children suffering from a variety of psychopathological conditions. The multidisciplinary staff takes a family-oriented approach where parents and caregivers are encouraged to be active participants in the treatment team throughout their child's stay. Our work focused on the design and development of a Smart Bag, which supports this family-oriented approach, encourages the involvement of the family during the child's stay and collects new data for future functional analysis. Engineering and design students from both Shenkar and the Technion worked with Sheba's clinicians to create a conceptual prototype that advances the defined theoretical needs and build a working prototype. Our Smart Bag aimed at aiding child hospitalizations in the Psychiatrist Inpatient Unit is an important innovative tool for Sheba's Smart Health facility. It is designed to help the child in adjusting to the unit and be an active participant in their daily routine while in the unit. Additionally, because it has IoT sensors and is linked to a network through a digital platform, it supports the child's family and caregivers in staying updated regarding the child's progress. The Smart Bag can apprise the family about the child's daily achievements by informing them of tokens given to the child for desirable behavior. It updates both family and caregivers regarding the current stage in the child's treatment. Such on-going communication involving the child, caregivers and clinicians reduces the stress and worry that families often feel when their child is hospitalized in the Psychiatrist Unit and improves the therap

关键词： Microwave antennas computer science Pediatrics Hospitals Databases Smart healthcare Authentication

Work fluctuations due to partial thermalizations in two-level systems

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arXiv 2021年

作者： Quadeer, Maria Korzekwa, Kamil Tomamichel, Marco Centre for Quantum Software and Information School of Computer Science University of Technology Sydney NSW2007 Australia Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Kraków30-348 Poland Department of Electrical and Computer Engineering Centre for Quantum Technologies National University of Singapore Singapore119077 Singapore

We study work extraction processes mediated by finite-time interactions with an ambient bath—partial thermalizations—as continuous time Markov processes for two-level systems. Such a stochastic process results in fluctuations in the amount of work that can be extracted and is characterized by the rate at which the system parameters are driven in addition to the rate of thermalization with the bath. We analyze the distribution of work for the case where the energy gap of a two-level system is driven at a constant rate. We derive analytic expressions for average work and lower bound for the variance of work showing that such processes cannot be fluctuation-free in general. We also observe that an upper bound for the Monte Carlo estimate of the variance of work can be obtained using Jarzynski’s fluctuation-dissipation relation for systems initially in equilibrium. Finally, we analyse work extraction cycles by modifying the Carnot cycle, incorporating processes involving partial thermalizations and obtain efficiency at maximum power for such finite-time work extraction cycles under different sets of constraints. Copyright © 2021, The Authors. All rights reserved.

关键词： Carnot cycle