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Development and Applications of D-Amino Acid Derivatives-based Metabolic Labeling of Bacterial Peptidoglycan

Angewandte Chemie 2024年第17期136卷

作者： Dr. Yongfang Zheng Xinyu Zhu Mingyi Jiang Dr. Fangfang Cao Dr. Qing You Prof. Xiaoyuan Chen Fujian-Taiwan Science and Technology Cooperation Base of Biomedical Materials and Tissue Engineering Engineering Research Center of Industrial Biocatalysis Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering Fujian Provincial Key Laboratory of Polymer Materials College of Chemistry and Materials Science Fujian Normal University 32 Shangsan Road Fuzhou 350007 P.R. China Departments of Diagnostic Radiology Surgery Chemical and Biomolecular Engineering and Biomedical Engineering Yong Loo Lin School of Medicine and Faculty of Engineering National University of Singapore Singapore 119074 Singapore Nanomedicine Translational Research Program NUS Center for Nanomedicine Yong Loo Lin School of Medicine National University of Singapore Singapore 117597 Singapore Clinical Imaging Research Centre Centre for Translational Medicine Yong Loo Lin School of Medicine National University of Singapore Singapore 117599 Singapore

Peptidoglycan, an essential component within the cell walls of virtually all bacteria, is composed of glycan strands linked by stem peptides that contain D-amino acids. The peptidoglycan biosynthesis machinery exhibits high tolerance to various D-amino acid derivatives. D-amino acid derivatives with different functionalities can thus be specifically incorporated into and label the peptidoglycan of bacteria, but not the host mammalian cells. This metabolic labeling strategy is highly selective, highly biocompatible, and broadly applicable, which has been utilized in various fields. This review introduces the metabolic labeling strategies of peptidoglycan by using D-amino acid derivatives, including one-step and two-step strategies. In addition, we emphasize the various applications of D-amino acid derivative-based metabolic labeling, including bacterial peptidoglycan visualization (existence, biosynthesis, and dynamics, etc.), bacterial visualization (including bacterial imaging and visualization of growth and division, metabolic activity, antibiotic susceptibility, etc.), pathogenic bacteria-targeted diagnostics and treatment (positron emission tomography (PET) imaging, photodynamic therapy, photothermal therapy, gas therapy, immunotherapy, etc.), and live bacteria-based therapy. Finally, a summary of this metabolic labeling and an outlook is provided.

关键词： peptidoglycan metabolic labeling D-amino acid derivatives peptidoglycan and bacterial visualization pathogenic bacteria-targeted diagnostics and treatment

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On the contribution of solar energy to sustainable developments goals: Case study on Mohammed bin Rashid Al Maktoum Solar Park

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International Journal of Thermofluids 2021年 12卷

作者： Obaideen, Khaled Nooman AlMallahi, Maryam Alami, Abdul Hai Ramadan, Mohamad Abdelkareem, Mohammad Ali Shehata, Nabila Olabi, A.G. Faculty of Engineering and Built Environment SEGi University 47810 Petaling Jaya Selangor Malaysia Dept. of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box Sharjah27272 United Arab Emirates Sustainable Energy & Power Systems Research Centre RISE University of Sharjah P.O. Box Sharjah27272 United Arab Emirates Center for Advanced Materials Research University of Sharjah P.O. Box Sharjah27272 United Arab Emirates International University of Beirut PO Box Beirut146404 Lebanon Lebanese International University Beirut Lebanon Chemical Engineering Department Minia University Elminia Egypt Environmental Science and Industrial Development Department Faculty of Postgraduate Studies for Advanced Sciences Beni-Suef University Egypt Mechanical Engineering and Design Aston University School of Engineering and Applied Science Aston Triangle BirminghamB4 7ET United Kingdom

With the fast growth of the global economy, energy supply and demand have a strong impact on social, economic, and environmental aspects. As a consequence, this has pushed the decision-makers to formulate objectives, guiding economic policies toward sustainable goals. The process is known as Sustainable Development Goals (SDGs) that have been proposed by the United Nations. This being said, the energy sector is a vital domain with a vast potential for improvments in terms of technologies and ligistalations. Solar energy is among the most efficient solutions proposed to reduce the economic and environmental footprints of energy. In this frame, the current paper aims to localize solar energy within SDGs and analyze the contribution of the solar energy towards the achievement of the SDGs. Moreover, the current work highlights the contributions of Mohammed bin Rashid Al Maktoum (MBR) Solar Park in the United Arab Emirates to achieving the SDGs. Indeed, the MBR Solar Park concept offers valuable insights of environmental impacts by deploying clean and affordable energy sources in place of conventional fossil fuel power plants that are still heavily used in the region. The MBR Solar Park operation has already mitigated 6.5 million tonnes of carbon dioxide equivalent and this number will likely rise when all phases are installed and operational. Moreover, it has been shown that MBR Solar Park achieve several SDGs such SDG 8: decent work and economic growth, SDG 9: industry, innovation and infrastructure, SDG 11: sustainable cities and communities, and SDG 15: life on land. © 2021 The Authors

关键词： Sustainable development

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High-Entropy Deep Eutectic Solvent Achieves Ultra-Low Polarization Zinc Anode Chemistry

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Angewandte Chemie 2025年第22期137卷

作者： Nengze Wang Ming Zhang Xiaohe Ren Mengxuan Sun Tianning Pian Pinji Wang Yang-feng Cui Xiaojun Yao Chunyang Jia Hui Ying Yang National Key Laboratory of Electronic Thin Films and Integrated Devices School of Integrate Circuit Science and Engineering University of Electronic Science and Technology of China Chengdu 610054 China Pillar of Engineering Product Development Singapore University of Technology and Design 8 Somapah Road Singapore 487372 Singapore School of Materials and Energy University of Electronic Science and Technology of China Chengdu 610054 China School of Physics University of Electronic Science and Technology of China Chengdu 610054 China Centre for Artificial Intelligence Driven Drug Discovery Faculty of Applied Sciences Macao Polytechnic University Macao 999078 China Shenzhen Institute for Advanced Study University of Electronic Science and Technology of China Shenzhen 518110 China

Deep eutectic solvents (DESs), a new class of green solvents, have emerged as promising candidates for electrolytes due to their exceptional electrochemical stability. However, the DES always exhibits unacceptable polarization of cells due to its high viscosity and low ionic conductivity, which limit its practical application in batteries. In this work, the cell polarization of DES is effectively reduced to a level comparable to that of pure aqueous electrolytes by increasing the entropy of DES via the disorder-making strategy of solvation structure. Theoretically, constructing the high-entropy deep eutectic solvent (HEDES) promotes the formation of more aggregates with high disorder, which accelerates mass transfer kinetics. As a result, the proposed HEDES (configuration entropy 17 times higher than traditional electrolyte) can achieve durable zinc plating/stripping behavior for more than 2000 h with low polarization and still maintain good stability even in extreme environments. The cylindrical zinc-ion capacitor under gram-level loading can achieve a high discharge current up to 3 A, providing ideas for the design of electrolytes for zinc-based energy storage devices.

关键词： Deep eutectic solvent High-entropy material Solid electrolyte interphase Solvation structure Zn-ion battery

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Precision measurements of muonium and muonic helium hyperfine structure at J-PARC

arXiv

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arXiv 2025年

作者： Strasser, Patrick Abe, Mitsushi Asai, Kanta Fukumura, Seiso Fushihara, Mahiro Goto, Yu Ino, Takashi Iwai, Ryoto Kanda, Sohtaro Kawamura, Shiori Kitaguchi, Masaaki Nishimura, Shoichiro Oku, Takayuki Okudaira, Takuya Powell, Adam Sasaki, Ken-Ichi Shimizu, Hirohiko M. Shimomura, Koichiro Tada, Hiroki Torii, Hiroyuki A. Yamanaka, Takashi Yamazaki, Takayuki 1-1 Oho Ibaraki Tsukuba305-0801 Japan Materials and Life Science Division J-PARC Center 2-4 Shirakata Tokai-mura Naka-gun Ibaraki319-1195 Japan Materials Structure Science Program Graduate Institute for Advanced Studies SOKENDAI 1-1 Oho Ibaraki Tsukuba305-0801 Japan 1-1 Oho Ibaraki Tsukuba305-0801 Japan Graduate School of Science Nagoya University Furo-cho Chikusa-ku Aichi Nagoya464-8601 Japan Department of Physics Niigata University 8050 Ikarashi 2-no-cho Nishi-ku Niigata-shi Niigata950-2181 Japan Facility for Rare Isotope Beams Michigan State University 640 South Shaw Lane East LansingMI48824 United States Kobayashi-Maskawa Institute Nagoya University Furo-cho Chikusa-ku Aichi Nagoya464-8601 Japan 2-4 Shirakata Tokai-mura Naka-gun Ibaraki319-1195 Japan Graduate School of Science and Engineering Ibaraki University 2-1-1 Bunkyo Ibaraki Mito310-8512 Japan Department of Physics and Astronomy University of Calgary 2500 University Drive NW CalgaryABT2N 1N4 Canada School of Science The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo113-0033 Japan Faculty of Arts and Science Kyushu University 744 Motooka Nishi Fukuoka819-0395 Japan

At the J-PARC Muon science Facility (MUSE), the MuSEUM collaboration is now performing new precision measurements of the ground state hyperfine structure (HFS) of both muonium and muonic helium atoms. High-precision measurements of the muonium ground-state HFS are recognized as one of the most sensitive tools for testing bound-state quantum electrodynamics theory to precisely probe the standard model and determine fundamental constants of the positive muon magnetic moment and mass. The same technique can also be employed to measure muonic helium HFS, obtain the negative muon magnetic moment and mass, and test and improve the theory of the three-body atomic system. Measurements at zero magnetic field have already yielded more accurate results than previous experiments for both muonium and muonic helium atoms. High-field measurements are now ready to start collecting data using the world’s most intense pulsed muon beam at the MUSE H-line. We aim to improve the precision of previous measurements ten times for muonium and a hundred times or more for muonic helium. We review all the key developments for these new measurements, focusing on the high-field experiment, and report the latest results and prospects. Copyright © 2025, The Authors. All rights reserved.

关键词： Microwave spectroscopy

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Rational design of pyrene and thienyltriazine-based conjugated microporous polymers for high-performance energy storage and visible-light photocatalytic hydrogen evolution from water

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Giant 2024年 17卷

作者： Santosh U. Sharma Mohamed Hammad Elsayed Islam M.A. Mekhemer Tso Shiuan Meng Ho-Hsiu Chou Shiao-Wei Kuo Mohamed Gamal Mohamed Department of Chemistry National Sun Yat-Sen University Kaohsiung 80424 Taiwan International PhD Program for Science National Sun Yat-sen University Kaohsiung 80424 Taiwan Department of Chemistry Faculty of Science Al-Azhar University Nasr City 11884 Cairo Egypt Department of Chemical Engineering National Tsing Hua University Hsinchu 300044 Taiwan Chemistry Department Faculty of Science Assiut University Assiut 71515 Egypt Department of Materials and Optoelectronic Science College of Semiconductor and Advanced Technology Research Center for Functional Polymers and Supramolecular Materials National Sun Yat-Sen University Kaohsiung 804 Taiwan Department of Medicinal and Applied Chemistry Kaohsiung Medical University Kaohsiung 807 Taiwan

Conjugated microporous polymers (CMPs) have found extensive applications in various fields such as optoelectronics, CO 2 capture, and catalysis. However, their potential in electrochemical supercapacitors as energy storage and H 2 production systems remains relatively unexplored. This limited exploration can be attributed to certain challenges, including issues related to structural and electrochemical stability, as well as the relatively modest specific capacitance. Additionally, many of the CMPs discovered thus far have exhibited lower energy densities, further contributing to this underexplored aspect of their utility. In this study, we prepared two different CMPs [TPET-TTh and PyT-TTh CMPs] containing thienyltriazine units (TTh) for the redox mechanism and constructed electrodes for supercapacitor applications. The synthesized TPET-TTh and PyT-TTh CMPs displayed exceptionally high specific surface areas of 545 and 528 m² g⁻¹, respectively. Furthermore, their pore sizes were very similar, centered at approximately 0.39 and 0.36 nm, respectively. To evaluate their electrochemical properties, the TTh-CMPs were examined using cyclic voltammetry (CV) and galvanostatic charge/discharge (GCD). The resulting CV curves exhibited rectangular shapes, indicative of the characteristic behavior of electric double-layer capacitors, across a range of potential and scan rates. These TPET-TTh and PyT-TTh CMPs delivered nominal specific capacitances of 74 and 76 F g −1 at 0.5 A g −1 , respectively. In addition, they exhibited outstanding capacity retentions of 95.2 and 97.30 % even after 2000 cycles [analyzed at 10 A g −1 ]. The TTh-CMPs also exhibited excellent light-capture capabilities. The PyT-TTh CMP has faster charge separation and lower charge recombination rates than TPET-TTh CMP. This results in a higher hydrogen evolution rate from the water decomposition reaction. The H 2 production rate of PyT-TTh CMP could be as high as 18,533 μmol g −1 h −1 , which is approximately 4

关键词： Pyrene 2,4,6-tri(thiophen-2-yl)-1,3,5-triazine Conjugated microporous polymer Supercapacitors H 2 evolution

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Phosphotungstic acid (H₃PW₁₂O₄₀)-loaded onto titanium porous montmorillonite heterostructure for the effective enhanced kinetics and thermodynamic conversion of citronellal

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Case Studies in Chemical and Environmental engineering 2025年 11卷

作者： Fatimah, Is Yahya, Amri Rubiyanto, Dwiarso Sagadevan, Suresh Oh, Won-Chun Doong, Ruey-an Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Islam Indonesia Kampus Terpadu UII Jl. Kaliurang Km 14 Sleman Yogyakarta Indonesia Nanomaterials and Sustainable Chemistry Research Centre Chemistry Laboratory Universitas Islam Indonesia Kampus Terpadu UII Jl. Kaliurang Km 14 Sleman Yogyakarta Indonesia Chemistry Study Program Nusa Bangsa University JL. KH Sholeh Iskandar KM.4 Tanah Sareal Bogor 16166 Indonesia Nanotechnology & Catalysis Research Centre University of Malaya Kuala Lumpur 50603 Malaysia Department of Advanced Materials Science and Engineering Hanseo University Seosan-si 356-706 South Korea Institute of Analytical and Environmental Sciences National Tsing Hua University 101 Sec 2 Kuang Fu Road Hsinchu 30013 Taiwan

In present work, nanocomposite of phosphotungstic acid (H3PW12O40)-loaded onto titanium-porous clay heterostructure (PTA/Ti–PCH) was prepared using natural montmorillonite as parent material (Mnt). Characterization o... 详细信息

In present work, nanocomposite of phosphotungstic acid (H₃PW₁₂O₄₀)-loaded onto titanium-porous clay heterostructure (PTA/Ti–PCH) was prepared using natural montmorillonite as parent material (Mnt). Characterization of the material was performed using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy-energy dispersive X-ray fluorescence, transmission electron microscopy, Fourier-Transform Infra-Red spectroscopy, and solid acidity measurement. The material was examined as superacid catalyst in citronellal conversion into isopulegol by varied reaction conditions. Kinetics and thermodynamic studies of catalyzed reaction revealed the role of increased total surface acidity and the Lewis to Brønsted to enhance the reaction conversion and selectivity. Thermodynamic study demonstrated a lower activation energy of the reaction over PTA/Ti–PCH compared to Ti–PCH. A 100 % conversion was exhibited by the sample during 120 min of the reaction at 90°C, and the sample also demonstrated activity at room temperature. Reusability of the sample was expressed by a maintained conversion until 5th cycle. Conclusively, the prepared material showed a potency to be developed for heterogeneously acid-catalyzed organic reactions. © 2025 The Authors

关键词： Acid Citronellal Clay-based nanocomposite Heterogeneous catalysis Porous clay heterostructure

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Direct 3D-printed triboactive polymer layers on stretchable conductive fabric for high-performance T-TENGs

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Nano Energy 2025年 142卷

作者： Aswathy Babu Akshaya Kumar Aliyana Christopher O’Hara Charchit Kumar Connell Boal Amit Goswami George K. Stylios Daniel M. Mulvihill Suresh C. Pillai Nanotechnology and Bio-Engineering Research Group Department of Environmental Science Faculty of Science Atlantic Technological University Ash Lane Sligo Ireland Smart Wearable Electronics Group (SWEG) Research Institute for Flexible Materials School of Textiles and Design Heriot-Watt University UK I-Form the SFI Research Centre for Advanced Manufacturing John Hume Institute University College Dublin Belfield Dublin4 Ireland Centre for Precision Engineering Material and Manufacturing Research (PEM Research Centre) Atlantic Technological University Ash Lane Sligo F91 YW50 Ireland Materials and Manufacturing Research Group James Watt School of Engineering University of Glasgow Glasgow G12 8QQ UK Department of Mechanical Engineering Indian Institute of Technology Madras Chennai 600036 India Department of Environmental Science Faculty of Science Atlantic Technological University Ash Lane Sligo Ireland

Printing polymer materials onto fabrics presents significant challenges, particularly due to high-temperature printing requirements and adhesion issues. This investigation presents a novel approach to fabricating high-performance textile-triboelectric nanogenerators (T-TENGs) by direct 3D printing of polymers onto stretchable conductive fabrics using a low-cost fused filament fabrication (FFF) method for wearable energy harvesting and sensing applications. Achieving strong interfacial adhesion between triboactive polymers and flexible conductive fabric substrates remains challenging. This work effectively demonstrates the integration of polypropylene (PP) via direct 3D printing on fabric electrodes, enabling precise surface patterning and enhanced mechanical stability. Systematic evaluations were conducted to assess the impact of surface patterning, single-layer (SL) and double-layer (DL) printing configurations, and varying thicknesses. These studies revealed that surface engineering plays a critical role in optimizing triboelectric properties. The fabricated PP-based T-TENG exhibited a maximum output voltage of approximately 193.3 V, a peak current of around 17 μA and a peak power density of up to 2043 mW/m². Direct 3D printing enabled intimate and uniform bonding between the dielectric layer and the fabric electrode, resulting in higher output than conventional electrode attachment approaches. Notably, the newly developed T-TENGs are highly flexible, scalable, shape-adaptable, washable, and mechanically stable. The successful integration of these T-TENGs into an Internet of Things (IoT)-enabled adaptive touch sensing system demonstrates the real-world applicability. Further, this work advances the potential of self-powered wearable devices for a broad spectrum of applications in healthcare, robotics, and environmental monitoring by enabling real-time tracking and remote monitoring through IoT connectivity.

关键词： 3D printing T-TENGs Direct printing Fabric electrode Touch sensor

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Tribological properties of hydroxyapatite-coated nanorods on Ti-6Al-4V surfaces

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Scientific reports 2025年第1期15卷 19113页

作者： Sarah Akua Osafo Tabiri Asumadu Desmond Klenam Precious Etinosa John David Obayemi Benjamin Agyei-Tuffour Abu Yaya David Dodoo-Arhin Stanley Chijioke Eluu Wole Soboyejo Department of Materials Science and Engineering School of Engineering Sciences College of Basic and Applied Sciences University of Ghana Legon Accra Ghana. Department of Biomaterial Sciences Dental School University of Ghana Korle Bu Campus Accra Ghana. Department of Mechanical Engineering Program in Materials Science and Engineering Worcester Polytechnic Institute 100 Institute Road Worcester MA 01609 USA. Department of Materials Engineering Sunyani Technical University Sunyani Ghana. Global Center of Advanced Materials and Manufacturing Department of Mechanical Engineering College of Engineering State University of New York (SUNY) Polytechnic Institute 100 Seymour Street Utica NY 13502 USA. Next Frontiers in Advanced Material Laboratory School of Chemical and Metallurgical Engineering University of the Witwatersrand 1 Jan Smuts Avenue Johannesburg 2050 South Africa. Department of Biomedical Engineering Worcester Polytechnic Institute Gateway Park Life Sciences and Bioengineering Centre 60 Prescott Street Worcester MA 01609 USA. Department of Biotechnology Ebonyi State University Abakaliki Nigeria. Department of Pharmaceutical Microbiology and Biotechnology Faculty of Pharmaceutical Sciences Nnamdi Azikiwe University Awka Anambra State Nigeria. Department of Mechanical Engineering Program in Materials Science and Engineering Worcester Polytechnic Institute 100 Institute Road Worcester MA 01609 USA. soboyew@sunypoly.edu. Global Center of Advanced Materials and Manufacturing Department of Mechanical Engineering College of Engineering State University of New York (SUNY) Polytechnic Institute 100 Seymour Street Utica NY 13502 USA. soboyew@sunypoly.edu. Department of Biomedical Engineering Worcester Polytechnic Institute Gateway Park Life Sciences and Bioengineering Centre 60 Prescott Street Worcester MA 01609 USA. soboyew@sunypoly.edu.

This paper presents the tribological properties and bioactivity of nanostructured hydroxyapatite (HA) from biowaste sources and coated onto Ti-6Al-4V substrates using a novel pack cementation method. The process introduced HA pillars/nanorods on the surfaces of Ti-6Al-4V to enhance their osseointegration for dental implants. The mechanical and tribological properties were studied with nanoindentation, and pin-on-disk techniques, following the microstructural characterization of the coatings with atomic force microscopy, X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and energy dispersive x-ray spectroscopy. The study also examines the surface bioactivity and elucidates the underlying friction and wear mechanisms of the HA-coated and annealed Ti-6Al-4V surface. The study results show a bone bonding capacity of the biowaste-derived HA-coated substrate with improved hardness and tribological properties. The implications of the study are discussed for the development of nano-structured HA-coated Ti-6Al-4V for dental implants with improved osseointegration for dental and biomedical applications.

关键词： Bioactivity Dental implants Osseointegration Surface modification Titanium alloys Wear resistance

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

arXiv

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arXiv 2023年

作者： Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K.H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M.A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni Institut de Ciència de Materials de Barcelona ICMAB-CSIC Campus UAB Bellaterra08193 Spain Univ. Grenoble-Alpes CEA IRIG-MEM-L Sim Grenoble38000 France LausanneCH-1015 Switzerland Institute for Materials Chemistry Technical University of Vienna Getreidemarkt 9/165-TC ViennaA-1060 Austria Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich JARA JülichD-52425 Germany Forschungszentrum Jülich JülichD-52425 Germany Department of Electromechanical Systems and Metal Engineering Ghent University Belgium Ghent University Belgium Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Norwegian EuroHPC Competence Center Sigma2 AS Norway SINTEF Industry Materials Physics Oslo Norway Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Université catholique de Louvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium LausanneCH-1015 Switzerland Kongens Lyngby2800 Denmark VilligenCH-5232 Switzerland University of Vienna Faculty of Physics Center for Computational Materials Science Kolingasse 14-16 ViennaA-1090 Austria VASP Software GmbH Sensengasse 8 ViennaA-1090 Austria Helmholtz-Zentrum Dresden-Rossendorf GörlitzD-02826 Germany Center for Sustainable Systems Design University of Paderborn PaderbornD-33098 Germany OCAS NV ArcelorMittal Global R&D Gent Pres. J. F. Kennedylaan 3 ZelzateB-9060 Belgium Dynamics of Condensed Matter Theoretical Chemistry University of Paderborn PaderbornD-33098 Germany HPE HPC EMEA Research Lab BaselCH-4051 Switzerland Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Advanced Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba Sendai980-8577 Japan Department of Materials Science and Engineering McMaster University 1280 Main Street West HamiltonONL8S 4L8 Canada ePot

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies). © 2023, CC BY.

关键词： Density functional theory

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Evaluation of T-72 tank driver seat based on anthropometric dimensions of Ethiopian military tank drivers

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AIP Conference Proceedings 2022年第1期2648卷

作者： Aliyi Umer Dereje Engida G. M. Sayeed Ahmed U. Pranavi 1College of Engineering Defence University Bishoftu Ethiopia 2Addis Ababa Science and Technology University Addis Ababa Ethiopia 3Program of Mechanical Design and Manufacturing Engineering School of Mechanical Chemical and Materials Engineering (SoMCME) ASTU ADAMA Ethiopia.P.O.Box:1888 4Center of Excellence for Advanced Manufacturing Engineering Program of Mechanical Design Ethiopia.P.O.Box:1888 5Department of Mechanical Engineering Vardhaman College of Engineering Hyderabad-501218 India

In the world it is difficult to design in terms of average dimension. For this reason anthropometric plays a great rule in the world in design of products. In Ethiopia T-72 tanks are the most important weapons that give a strong support to the ground force in the battle field. So the question of the correct ergonomically design and analysis of the driver seat especially in terms of comfort is mandatory so due to this fact, study anthropometric of driver's seat is very important. It is necessary to define the drivers’ space and seat dimensions by considering the size of the average people according to their body dimensions. The basic questions for this research are (i) To what extent the soviet fabricated tank driver's seat is comfortable to Ethiopia army, (ii) Is there significant different between the body size dimension of soviet and Ethiopian army, and (iii) The Ethiopian military derivers have awareness of the comfort. The main goal of this paper is to conduct descriptive survey on an ergonomics assessment of driver's seat of T72 tank. Following sitting height, popliteal height, sitting to shoulder height, shoulder breadth, buttocks to popliteal length, and hip breadth seated anthropometric dimensions were measured of 45 subjects / respondents (35 males, 10 females) randomly selected from the field study. Mean, standard deviation, and T-test were calculated based on anthropometric data of subjects. Results revealed suggest a mismatch among the dimensions of current T-72 Russian fabricated tank motive force seat and the anthropometric dimensions of military staffs. This recommends that anthropometric information of the Ethiopian army tank drivers changed into not working in the design and manufacturing of the seats. This research is may be cautioned that tank driving force seat of T-72 tank and tank drivers anthropometric measurements are at variance. Therefore, the paper presents anthropometric statistics that may be utilized by the Russian manufacturers of tank

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