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SSRN 2024年

作者： Harumningtyas, Anjar Anggraini Ito, Tomoko Michlíček, Miroslav Kodama, Joe Nečas, David Kita, Hidekazu Kaito, Takashi Zajíčková, Lenka Hamaguchi, Satoshi International Priority Graduate Program on Applied and Engineering Physics Division of Precision Engineering and Applied Physics Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Division of Materials and Manufacturing Science Graduate School of Engineering Osaka University 2-1 Yamadaoka Suita Osaka565-0871 Japan Jalan Babarsari Kotak Pos 6101 ykbb Yogyakarta55281 Indonesia Department of Condensed Matter Physics Faculty of Science Masaryk University Kotlarska 2 Brno61137 Czech Republic Department of Orthopaedic Surgery Osaka University Graduate School of Medicine Osaka565-0871 Japan CEITEC Central European Institute of Technology Brno University of Technology Purkyňova 123 Brno61200 Czech Republic

A recent in vivo study by Kodama et al. shows that porous artificial bones coated with aminecontaining polymers deposited in a plasma-enhanced chemical vapour deposition (PECVD) process with high-voltage, low-frequency bipolar pulsed discharges significantly enhanced bone regeneration. This article reports the chemical and physical properties of amine plasma polymers (PPs) formed under the same deposition conditions, including the film stability for up to two months, the effects of sterilization on the chemical compositions of the films, and the penetration of amine PPs into the inner surfaces of interconnected microscopic pores of the amine-PP-coated porous artificial bone. It was found that, immediately after the plasma polymerization process, approximately 15% of nitrogen atoms on the surface of the deposited amine PP formed primary amines but the number decreased to approximately 5% over one month if the sample was exposed to ambient air or sterilized by autoclaving or ethylene oxide gas. Nitriles ( –CN) were also detected in the deposited amine PPs. Molecular dynamics simulations of simplified deposition processes suggest that the observed nitriles were likely to be formed by the incorporation of gas-phase cyano radicals that were also observed in the experiments of this study. © 2024, The Authors. All rights reserved.

关键词： Hydroxyapatite

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Theoretical insights into the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite Pb2SO5 structure

arXiv

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arXiv 2023年

作者： Fabris, Guilherme S.L. Ferrer, Mateus M. Sambrano, Julio R. Almeida, Cláudio R.R. Paskocimas, Carlos A. La Porta, Felipe A. Graduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas RS Pelotas96010-610 Brazil Modeling and Molecular Simulation Group São Paulo State University Bauru São Paulo17033-360 Brazil Department of Materials Engineering Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Postgraduate Program in Science and Engineering of Materials Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Federal University of Technology - Paraná Nanotechnology and Computational Chemistry Laboratory Avenida dos Pioneiros 3131 CEP PR Londrina86036-370 Brazil State University of Londrina Post-Graduation Program in Chemistry Rodovia Celso Garcia Cid 445 km 380 CEP PR Londrina86057-970 Brazil

Lanarkite is a mineral formed by a combination of lead, sulphur, and oxygen atoms arranged in the general chemical formula Pb2SO5 (PSO) that crystallises with monoclinic symmetry (belonging to the C2/m space group, No. 12). This mineral was first discovered in Lanarkshire, Scotland and was named after its location. PSO has a unique structure comprising alternating penta-coordinated lead [PbO5] and tetra-coordinated sulphur [SO4] clusters. This lanarkite-type structure has recently attracted significant scientific interest and has been the focus of the superconducting material research community. However, its chemistry needs to be explored further. This article presents a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the DFT (e.g., PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP37, and B3LYP) were assessed to accurately predict their fundamental properties. All the DFT calculations were performed using a triple-zeta valence plus polarisation basis set. Among all the DFT functionals tested in this study, PBE showed the best agreement with the experimental data available in the literature. Our results also reveal that the [PbO5] clusters are formed with three Pb–O bond lengths, with values of about 2.32, 2.59, and 2.84 Å, respectively, while the [SO4] clusters have the same S–O bond length of 1.57 Å. We performed a complete topological analysis of this system to comprehend these structural differences. Additionally, the PSO structure has an indirect band gap energy of 2.9 eV and an effective mass ratio (mℎ∗ /me∗) of about 0.415 (using PBE calculations) which may, in principle, indicate a low recombination of electron-hole pairs in the lanarkite structure. Therefore, we believe that a detailed understanding of their electronic structures, spectroscopic properties as well as their chemical bonding is critically important

关键词： Lead compounds

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Mo-Terminated Edges in Mos2 for Site-Specific Hydrolysis and DNA Cleavage

SSRN

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SSRN 2024年

作者： Wang, Cong Wu, Menghan Li, Muqing Zhao, Yingcan Zhao, Mingchuang Zhang, Yunhao Bai, Yichao Gao, Jianxiang Wang, Xiaoxia Tian, Xilin Zhang, Han Chang, Liang Zou, Xiaolong Liu, Bilu Kang, Feiyu Terrones, Mauricio Lei, Yu Institute of Materials Research Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials Center of Double Helix Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Institute of Materials Research Shenzhen Geim Graphene Center Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Tsinghua-Berkeley Shenzhen Institute Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Environmental Science Program Department of Life Sciences Beijing Normal University-Hong Kong Baptist University United International College Guangdong 519087 China Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Department of Physics Department of Chemistry Department of Materials Sciences Center for 2-Dimensional and Layered Materials The Pennsylvania State University University Park PA16802 United States International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology Ministry of Education Institute of Microscale Optoelectronics Shenzhen University Shenzhen518060 China Key Laboratory of Optoelectronic Devices and Systems China

The hydrolysis of DNA serves as the foundational principle for gene engineering that enable precise gene cleavage at the molecular level. This process typically occurs in biological nucleases, which exhibit nucleobase-selective and catalytic hydrolysis capabilities rarely replicated in abiotic nanomaterials. Here, we demonstrate that molybdenum-terminated (Mo-terminated) edges of molybdenum disulfide (MoS2) possess the unique ability to abstract a proton (H+) from water molecules, thereby facilitating catalytic hydrolysis reactions that cleave the phosphodiester bonds in DNA through the action of hydroxide ions. The enhanced proton absorption at Mo-terminated edges of MoS2 significantly reduces the activation energy required for the DNA hydrolysis reaction. Furthermore, the favorable interaction between the Mo-terminated edges and thymine nucleobases promotes both charge transfer and P-O bond cleavage, enabling targeted DNA hydrolysis at 'TTTTTTT' sequences under dark conditions. This discovery underscores the potential of MoS2 as a stable, efficient nanosystem for precise genetic editing, heralding advanced applications in the field of gene engineering. © 2024, The Authors. All rights reserved.

关键词： DNA sequences

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Advanced Under-Rails Fiber-Optic Sensor for Detection of Rolling Stock and Axles in Tram Transport

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IEEE Transactions on Instrumentation and Measurement 2025年 74卷

作者： Fajkus, Marcel Jargus, Jan Nedoma, Jan Kepak, Stanislav Krizan, Daniel Cubik, Jakub Krenzelok, Tomas Leal, Arnaldo Marques, Carlos VSB—Technical University of Ostrava Faculty of Electrical Engineering and Computer Science Department of Telecommunications Ostrava708 00 Czech Republic Prodin a.s. Pardubice530 02 Czech Republic Graduate Program in Electrical Engineering Federal University of Espirito Santo Vitoria29075-910 Brazil University of Aveiro CICECO—Aveiro Institute of Materials Physics Department Aveiro3810-193 Portugal VSB—Technical University of Ostrava Department of Physics Ostrava708 00 Czech Republic

This article describes the implementation of an advanced fiber-optic intensity sensor for the comprehensive detection of axles and bogies of rail vehicles in tram transport. The sensor uses the principle of optical fiber bending, where the intensity of transmitted light is modulated due to mechanical stress on the fiber caused by the passage of a tram and the subsequent reversible deformation of the rail. The innovative design of the sensor allows for its easy installation under the rail foot, between the rail and the sleeper, replacing conventional anti-vibration pads, and includes specially designed deformable elements which the optical fiber bends and modulates the transmitted light intensity. During long-term testing (11 months in various weather conditions) conducted in the real tram depot (Ostrava, Czech Republic), 20602 tram passages were secured and analyzed. The sensor demonstrated success in detecting bogies, achieving 100% accuracy with no false positives (FPs) or false negatives (FNs). Axle detection showed an average success rate of 86.1%, with variability among different tram types up to 97.8%. The signal modulation was also subjected to detailed analysis, revealing differences in responses between various tram types, which can be attributed to differences in bogie construction and vehicle weight. Due to its electromagnetic immunity, the implemented fiber-optic sensor offers the potential for more reliable detection and broad application possibilities, including track occupancy monitoring, speed measurement, or determining the direction of travel on single-track lines. With slight optimization, the sensor could also be used to weigh rail vehicles or as an axle counter in railway or light rail transport. © 1963-2012 IEEE.

关键词： Bogies (railroad rolling stock)

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Braiding fractional quantum Hall quasiholes on a superconducting quantum processor

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Physical Review B 2023年第6期108卷 064303-064303页

作者： Ammar Kirmani Derek S. Wang Pouyan Ghaemi Armin Rahmani Physics Department City College of the City University of New York New York 10031 USA IBM Quantum IBM T.J. Watson Research Center Yorktown Heights 10598 USA Physics Program Graduate Center of City University of New York New York 10031 USA Department of Physics and Astronomy and Advanced Materials Science and Engineering Center Western Washington University Bellingham Washington 98225 USA

Direct experimental detection of anyonic exchange statistics in fractional quantum Hall systems by braiding the excitations and measuring the wave-function phase is an enormous challenge. Here, we use a small, noisy quantum computer to emulate direct braiding within the framework of a simplified model applicable to a thin cylinder geometry and measure the topological phase. Our algorithm first prepares the ground state with two quasiholes. It then applies a unitary operation controlled by an ancilla, corresponding to a sequence of adiabatic evolutions that take one quasihole around the other. We finally extract the phase of the wave function from measuring the ancilla with a compound error mitigation strategy. Our results point out an avenue for studying braiding statistics in fractional Hall states.

关键词： Anyons Fractional quantum Hall effect Quantum algorithms Superconducting devices

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Far-Field Subwavelength Acoustic Computational Imaging with a Single Detector

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Physical Review Applied 2022年第1期18卷 014046-014046页

作者： Yuan Tian Hao Ge Xiu-Juan Zhang Xiang-Yuan Xu Ming-Hui Lu Yun Jing Yan-Feng Chen National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering Nanjing University Nanjing 210093 China The Institute of Acoustics of the Chinese Academy of Sciences Beijing 100190 China Collaborative Innovation Center of Advanced Microstructures Nanjing 210093 China Graduate Program in Acoustics The Pennsylvania State University University Park Pennsylvania 16802 USA

Acoustic imaging techniques suffer from the diffraction limit due to the loss of evanescent waves that carry subwavelength information of objects. To overcome the diffraction limit, the evanescent components have to be collected and measured. Most of the existing methods targeting this task rely on expensive detector arrays and inefficient near-field point-by-point scanning. Here, we propose and experimentally demonstrate the realization of a far-field acoustic subwavelength imaging method based on a single stationary detector. Specifically, we utilize a series of masks to structure the detected field, so that the evanescent wave information is encoded into the propagating waves due to spatial frequency convolution between the object and masks. Our study shows that, by combining the principles of computational imaging and metalens, high-quality images of a subwavelength object can be reconstructed in the far field, even in the presence of unwanted scatterers. Our work provides a robust method for far-field acoustic subwavelength imaging, which could bring possibilities for acoustic microscopy and could further be applied to medical ultrasonography, underwater sonar, and ultrasonic nondestructive evaluation.

关键词： Acoustic metamaterials Acoustic modeling Acoustics Ghost imaging

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Rapid Electronic Transport Channel of Co-P with Mo in a Heterostructure Embedded with P, N Dual Doped Porous Carbon for Electrocatalytic Oxygen and Hydrogen Evolution

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ChemNanoMat 2024年第7期10卷

作者： Dey, Tapan Rajput, Anubha Jhaa, Gaurav Matsagar, Babasahab M. Chen, Norman C.-R Kumar, Nitish Salunkhe, Rahul Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology Delhi Hauz Khas New Delhi110016 India Chemical Information Sciences Laboratory Department of Chemistry Pondicherry University Kalapet Pondicherry605014 India Department of Chemical Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu Jammu India Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan Department of Chemical Engineering Chung Yuan Christian University No. 200 Zhongbei Rd. Zhongli Dist. Taoyuan City320 Taiwan

We developed a molybdenum (Mo)-doped cobalt (Co)-heterostructure embedded on a phosphorous (P) and nitrogen (N) dual-doped porous carbon which exhibits an intrinsic electronic transport channel of Co to Mo and P. The P,Mo,O−Co/PNC/NF (NF=Nickel foam) electrode offers 335 mV overpotential at 10 mA cm−2 in OER as compared with PMA-ZIF67-NC/NF and ZIF67-NC/NF electrode with an overpotential of 357 and 373 mV respectively. Linear sweep voltammetry (LSV) of overall water splitting (OWS) supports that the current density gradually increased at a cell potential of 1.6 V with a maximum of 40 mA with a corresponding cell potential of 1.79 V at a current density of 10 mA cm−2. Density functional theory (DFT) calculations for water adsorption on optimized [111] surface of Co, CoMo, and CoMoP2 with adsorbed H2O and corresponding lattice determine the electron density difference of [111] surface with adsorbed H2O for Eads (eV) 4.23 corresponds to adsorption energy for CoMoP2. XANE-EXAFS spectroscopy of P,Mo,O−Co/PNC at Co K edge and Mo K edge suggests the presence of higher valence of both Cox+ and Mox+ without metallic Co and Mo and Co−P and Mo−P bonds as major structural units due to phosphidation as determined by R-space FT-EXAFS spectra. © 2024 Wiley-VCH GmbH.

关键词： Cobalt

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Effects of MXenes (Ti₃C₂T_x) deposition by drop casting on the fretting wear of structural concrete

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Wear 2025年 570卷

作者： Silva, Cristiane Arpino Gonçalves, Margarete R.F. Rosenkranz, Andreas Hammes, Gisele Costa, Henara Lillian Universidade Federal de Pelotas Materials Science and Engineering Graduate Program Rua Gomes Carneiro 1 Porto RS Pelotas Brazil University of Chile Department of Chemical Engineering Biotechnology and Materials Avenida Beauchef 851 Santiago Chile Universidade Federal de Santa Catarina LabMat Rua Delfino Conti s/n. Bloco B Trindade SC Florianópolis Brazil Universidade Federal do Rio Grande School of Engineering Av. Itália km 8 Bairro Carreiros RS Rio Grande Brazil

In civil engineering, concrete is the most widely used material due to the availability of its components. Research on tribology of semi-rigid structural systems is important in civil engineering, as the initially rigid contact between concrete and metallic elements can generate micromovement, resulting in wear due to fretting and possible cracks. Recently, a new family of 2D metal carbide and nitride nanosheets called MXenes has stood out in tribological applications due to their layered structure, which provides self-lubricating and reinforcing properties, but they are costly and difficult to produce in large scale, making their use in civil engineering challenging, despite encouraging results from the literature. To overcome this, the present work proposed surface deposition of MXenes by drop-casting (involving very small amounts of Mxenes) to control fretting wear between concrete and steel. One and five applications were deposited from a dispersion at a concentration of approximately 0.4 mg/mL of MXenes in isopropanol. Fretting tests were carried out on concrete (with and without MXenes deposition) against steel counterbodies for a total stroke of 200 μm under different speeds (0.2 and 2 mm/s) and times (5 and 30 min). The results showed that the friction coefficients obtained in the fretting tests did not present a statistically significant difference when using Mxenes either as a reinforcement in the concrete or deposited by drop casting. The wear rates obtained from the fretting tests demonstrated that, for the lower speed, no significant difference could be confirmed for the modified concretes in either the 5 min or the 30 min tests. On the other hand, in the condition of speed = 2 mm/s and time = 5 min, the wear rate for one application of MXenes by dropcasting was lower than the reference. With a higher speed and 30-min test, a greater effect on the wear rate occurred, which may be the result of tribochemical effects in the contact. It is clear that, in t

关键词： Concrete Drop casting Fretting MXenes

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Influence of Grain Size on Strain-Induced Phase Transformation in a Crconi Multi-Principal Element Alloy

SSRN

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SSRN 2024年

作者： Bertoli, Gustavo Clarke, Amy J. Kaufman, Michael J. Kiminami, Claudio Shyint Gil Coury, Francisco Colorado School of Mines George S. Ansell Department of Metallurgical and Materials Engineering 1500 Illinois St. GoldenCO80401 United States Federal University of São Carlos Graduate Program in Materials Science and Engineering Rod. Washington Luis km 235 SP-310 SP São Carlos13565-905 Brazil Sigma Manufacturing Sciences Division Los Alamos National Laboratory Los AlamosNM87545 United States Federal University of São Carlos Department of Materials Engineering Rod. Washington Luis km 235 SP-310 SP São Carlos13565-905 Brazil

A Cr40Co40Ni20 (at.%) alloy with different grain sizes was analyzed through in-situ synchrotron X-ray diffraction during tensile testing. The FCC starting structure underwent a partial strain-induced transformation to HCP (TRIP effect) and the percent transformed was measured throughout the deformation. The critical stress required to form a certain HCP fraction was shown to follow a Hall-Petch relation (σ = σ0,HCP + KHCPd-0.5), with the Hall-Petch slope being approximately the same for yield stress and TRIP effect (Ky ~ KHCP ~ 650 MPa/μm-0.5). The HCP fraction and HCP formation rate are controlled by the strain level, being insensitive to grain size in terms of strain. Furthermore, this work developed a Hall-Petch-based model that correlates the applied stress, the transformed phase fraction, and the initial FCC grain size. It predicts the stress required to form a certain HCP fraction, or the fraction formed when a certain stress is applied. We also proposed a mechanism to explain the grain size dependence of the TRIP effect and discuss how the TRIP effect and its early activation in the Cr40Co40Ni20 alloy provide high work-hardening capacity, which improves ductility and toughness. Here, a refined FCC grain size (1.3 μm) was shown to increase the yield stress by at least 100% (417 → 834 MPa), compared to a coarser grain material (22.4 μm), while maintaining a high ductility of 41%. This work contributes to a better understanding of the deformation mechanisms, mainly the strain-induced phase transformation (TRIP), highlighting their impact and importance on mechanical properties. © 2024, The Authors. All rights reserved.

关键词： Ductility

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Protein folding as a jamming transition

arXiv

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arXiv 2024年

作者： Grigas, Alex T. Liu, Zhuoyi Logan, Jack A. Shattuck, Mark D. O’Hern, Corey S. Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Benjamin Levich Institute and Physics Department The City College of New York New YorkNY10031 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

Proteins fold to a specific functional conformation with a densely packed hydrophobic core that controls their stability. We develop a geometric, yet all-atom model for proteins that explains the universal core packing fraction of φc = 0.55 found in experimental measurements. We show that as the hydrophobic interactions increase relative to the temperature, a novel jamming transition occurs when the core packing fraction exceeds φc. The model also recapitulates the global structure of proteins since it can accurately refold to native-like structures from partially unfolded states. © 2024, CC BY.

关键词： Proteins

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