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arXiv 2024年

作者： Evans, Matthew L. Bergsma, Johan Merkys, Andrius Andersen, Casper W. Andersson, Oskar B. Beltrán, Daniel Blokhin, Evgeny Boland, Tara M. Balderas, Rubén Castañeda Choudhary, Kamal Díaz, Alberto Díaz García, Rodrigo Domínguez Eckert, Hagen Eimre, Kristjan Montero, María Elena Fuentes Krajewski, Adam M. Mortensen, Jens Jørgen Duarte, José Manuel Nápoles Pietryga, Jacob Qi, Ji de Jesús Trejo Carrillo, Felipe Vaitkus, Antanas Yu, Jusong Zettel, Adam de Castro, Pedro Baptista Carlsson, Johan Cerqueira, Tiago F.T. Divilov, Simon Hajiyani, Hamidreza Hanke, Felix Jose, Kevin Oses, Corey Riebesell, Janosh Schmidt, Jonathan Winston, Donald Xie, Christen Yang, Xiaoyu Bonella, Sara Botti, Silvana Curtarolo, Stefano Draxl, Claudia Cobas, Luis Edmundo Fuentes Hospital, Adam Liu, Zi-Kui Marques, Miguel A.L. Marzari, Nicola Morris, Andrew J. Ong, Shyue Ping Orozco, Modesto Persson, Kristin A. Thygesen, Kristian S. Wolverton, Chris Scheidgen, Markus Toher, Cormac Conduit, Gareth J. Pizzi, Giovanni Gražulis, Saulius Rignanese, Gian-Marco Armiento, Rickard Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium Matgenix SRL 185 Rue Armand Bury Gozée6534 Belgium École Polytechnique Fédérale de Lausanne Avenue de Forel 3 Lausanne1015 Switzerland Institute of Biotechnology Life Sciences Center Vilnius University Sauletekio av. 7 VilniusLT-10257 Lithuania SINTEF P.O. Box 4760 Torgarden TrondheimNO-7465 Norway Materials Design and Informatics unit Department of Physics Chemistry and Biology Linköping University Sweden Baldiri i Reixac 10-12 Barcelona08028 Spain Tilde Materials Informatics Straßmannstraße 25 Berlin10249 Germany Materials Platform for Data Science Sepapaja 6 Tallinn15551 Estonia Computational Atomic-Scale Materials Design Technical University of Denmark Kgs. Lyngby Denmark Av. Miguel de Cervantes 120 Complejo Industrial Chihuahua Chihuahua Chih. 31136 Mexico Material Measurement Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Extreme Materials Duke University DurhamNC27708 United States École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Universidad Autónoma de Chihuahua Facultad de Ciencias Quimicas Chihuahua31125 Mexico Department of Materials Science and Engineering The Pennsylvania State University University ParkPA16802 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of NanoEngineering University of California 9500 Gilman Drive La Jolla San DiegoCA92093-0448 United States National Institute for Materials Science 1-2-1 Sengen Ibaraki Tsukuba305-0047 Japan Dassault Systèmes Germany GmbH Am Kabellager 11-13 Cologne51063 Germany CFisUC Department of Physics University of Coimbra Rua Larga Coimbra3004-516 Portugal Dassault Systèmes 22 Science Park CB4 0FJ United Kingdom Theory of Condensed Matter Cavendis

The Open Databases Integration for materials design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development. © 2024, CC BY.

关键词： Electronic data interchange

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Correction to: Dyeing performance and antimicrobial activity of cellulose-based biomaterials

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Cellulose 2024年第1期32卷 275-275页

作者： Momotaz, Farhana Repon, Md. Reazuddin Prapti, Urnisha Saha Pranta, Arnob Dhar Hasan, Md. Rashedul Department of Fashion Design & Merchandising Mississippi State University Mississippi USA Department of Production Engineering Faculty of Mechanical Engineering and Design Kaunas University of Technology Kaunas Lithuania Department of Textile Engineering Daffodil International University Dhaka Bangladesh Department of Textile Engineering Khulna University of Engineering and Technology Khulna Bangladesh ZR Research Institute for Advanced Materials Sherpur Bangladesh Department of Textile Engineering Mawlana Bhashani Science and Technology University Santosh Tangail Bangladesh Department of Industrial Engineering University of Arkansas Fayetteville USA

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Electric vehicle impact on energy industry, policy, technical barriers, and power systems

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International Journal of Thermofluids 2022年 13卷

作者： Abo-Khalil, Ahmed G. Abdelkareem, Mohammad Ali Sayed, Enas Taha Maghrabie, Hussein M. Radwan, Ali Rezk, Hegazy Olabi, A.G. Dept. of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Department of Electrical Engineering College of Engineering Assuit University Assuit71515 Egypt Sustainable Energy & Power Systems Research Centre RISE University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Faculty of Engineering Minia University Elminia Egypt Center for Advanced Materials Research University of Sharjah PO Box 27272 Sharjah United Arab Emirates Department of Mechanical Engineering Faculty of Engineering South Valley University Qena83521 Egypt Mechanical Power Engineering Department Mansoura University El-Mansoura35516 Egypt College of Engineering at Wadi Addawaser Prince Sattam Bin Abdulaziz University Saudi Arabia Mechanical Engineering and Design Aston University School of Engineering and Applied Science Aston Triangle BirminghamUKB4 7ET United Kingdom

The proliferation of eco-friendly electric vehicles is becoming an irresistible trend. As governments worldwide tighten regulations on fuel efficiency and exhaust gas, the position of electric vehicles is expected to become more and more solid. The essence of this study is to cover the main components of the EV, the needed infrastructure, and investigate the impacts of the high insertion in the power systems. Moreover, this work presents an evaluation for the electric vehicles in energy distribution networks with a focus on adapting the capacity of charging stations. It was possible to process the data to confine the impact of the demand increase in distribution generators. The study allows evaluating the effect of random variables related to the distances previously traveled by vehicles and the instant of their connection to the electricity grid. These effects were compared considering these variables in deterministic terms and allowed to conclude the importance of using these more realistic methods to calculate the capacity of distributed generators to supply this new demand. © 2022 The Author(s)

关键词： Electric vehicles

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Rambutan-like morphology of NiO as a potential high-performance supercapacitor electrode

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AIP Conference Proceedings 2024年第1期3026卷

作者： Siti Wihdatul Himmah Ni Luh Wulan Septiani Shofarul Wustoni Ahmad Nuruddin Brian Yuliarto Doctoral Program of Engineering Physics Faculty of Industrial Technology Institut Teknologi Bandung Bandung 40132 Indonesia. Advanced Functional Materials Research Group Faculty of Industrial Technology Institut Teknologi Bandung Bandung 40132 Indonesia. Research Center for Advanced Materials National Research and Innovation Agency (BRIN) Komplek Puspiptek South Tangerang 15314 Banten. Biological and Environmental Science and Engineering King Abdullah University of Science and Engineering Thuwal 23955-6900 Saudi Arabia. Research Center for Nanosciences and Nanotechnology (RCNN) Institute Technology Bandung (ITB) Bandung 40132 Indonesia.

Nickel oxide (NiO)-based supercapacitor electrodes have attracted great attention due to the ultra-high theoretical specific capacitance. NiO, as a typical pseudocapacitive, is considered to be the most promising candidate as an electrode material for supercapacitors. Herein, the NiO nanostructures directly grown on the Ni foam have been successfully designed and synthesized via the hydrothermal method. The optimal Ni foam/NiO electrode exhibits a high specific capacity of 93.2 C/g at a current density of 5 mV/s. The enhanced electrochemical performance of Ni foam/NiO electrodes is due to the unique morphological architecture which facilitates open access and promotes electrolyte ion/electron transport.

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aflow++: a C++ framework for autonomous materials design

arXiv

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arXiv 2022年

作者： Oses, Corey Esters, Marco Hicks, David Divilov, Simon Eckert, Hagen Friedrich, Rico Mehl, Michael J. Smolyanyuk, Andriy Campilongo, Xiomara van de Walle, Axel Schroers, Jan Kusne, A. Gilad Takeuchi, Ichiro Zurek, Eva Nardelli, Marco Buongiorno Fornari, Marco Lederer, Yoav Levy, Ohad Toher, Cormac Curtarolo, Stefano Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Autonomous Materials Design Duke University DurhamNC27708 United States LIFT American Lightweight Materials Manufacturing Innovation Institute DetroitMI48216 United States Institute of Ion Beam Physics and Materials Research Helmholtz-Zentrum Dresden-Rossendorf Dresden01328 Germany Theoretical Chemistry Technische Universität Dresden Dresden01062 Germany Institute of Solid State Physics Technische Universität Wien WienA-1040 Austria School of Engineering Brown University ProvidenceRI02912 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06511 United States Materials Measurement Science Division National Institute of Standards and Technology GaithersburgMD20899 United States Department of Materials Science and Engineering University of Maryland College ParkMD20742 United States Department of Chemistry State University of New York at Buffalo BuffaloNY14260 United States Department of Physics Department of Chemistry University of North Texas DentonTX76203 United States Santa Fe Institute Santa FeNM87501 United States Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Department of Physics NRCN P.O. Box 9001 Beer-Sheva84190 Israel Department of Materials Science and Engineering Department of Chemistry and Biochemistry University of Texas at Dallas RichardsonTX75080 United States

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets — facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems. © 2022, CC BY.

关键词： Quality assurance

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Extraction and characterization of the structural, chemical, and physical properties of Phyllanthus reticulatus fibers

Next Research

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Next Research 2025年第1期2卷

作者： Faisal Ahmed Md. Reazuddin Repon Arnob Dhar Pranta Kazi Alif Ahmed Md. Jahidul Islam Md. Habibur Rahman Md. Robiul Islam Anik Md. Amir Hossain Kaifu Department of Textile Engineering BGMEA University of Fashion and Technology Dhaka 1230 Bangladesh Department of Textile Engineering Daffodil International University Dhaka 1216 Bangladesh Department of Production Engineering Faculty of Mechanical Engineering and Design Kaunas University of Technology Studentų 56 Kaunas LT-51424 Lithuania ZR Research Institute for Advanced Materials Sherpur 2100 Bangladesh Department of Textile Engineering Mawlana Bhashani Science and Technology University Santosh Tangail 1902 Bangladesh

The potential to replace synthetic materials with natural plant fibers is enormous. The purpose of this extensive research was to identify and outline novel sustainable fibers by extracting from the bark of Phyllanthus reticulatus plants. The present research work shows, Phyllanthus reticulatus fibers have a lot of promise as a greener substitute for synthetic fiber. A 5 % NaOH solution was applied to the plant bark and left at 100 °C for 90 min. The outcomes demonstrated that cellulose made up 60.7 % of the extracted fibers composition. In addition, the content of hemicellulose and lignin was 12.14 % and 16.56 %, correspondingly. The fiber's light weight quality was demonstrated by their low density of 0.80 × 10 3 Kg/m³. The moisture regain and moisture content were 10 % and 9 %, respectively. Confirming the fiber cellulosic nature, FTIR analysis identified and examined the various chemical groups within them. The fibers measured 2.53 nm in crystalline size and exhibited a crystallinity of 71.42 % as per X-ray diffraction ( XRD ). Scanning electron microscopy ( SEM ) provided detailed insights into the surface morphology allowing for a thorough evaluation of the fiber's physical characteristics. Phyllanthus reticulatus fibers are durable, biodegradable and suitable for geotextiles. Their high crystallinity and low density make them ideal for bio-based composites in automotive and construction as well as insulation and packaging .

关键词： Sustainable fiber Eco-friendly textiles Moisture regain Natural fiber Biodegradable

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Bio-inspired Double Angstrom-Scale Confinement in Ti-deficient Ti0.87O2Nanosheet Membranes for Ultrahigh-performance Osmotic Power Generation

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Angewandte Chemie 2023年第4期136卷

作者： Chao Liu Prof. Dr. Caichao Ye Tianning Zhang Jiheng Tang Kunpeng Mao Dr. Long Chen Dr. Liang Xue Prof. Dr. Jingwen Sun Prof. Dr. Wenqing Zhang Prof. Dr. Xin Wang Prof. Dr. Pan Xiong Prof. Dr. Guoxiu Wang Prof. Dr. Junwu Zhu Key Laboratory for Soft Chemistry and Functional Materials of Ministry Education School of Chemistry and Chemical Engineering Nanjing University of Science and Technology Nanjing 210094 China Academy for Advanced Interdisciplinary Studies & Department of Materials Science and Engineering Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen 518055 China Centre for Clean Energy Technology School of Mathematical and Physical Sciences Faculty of Science University of Technology Sydney Sydney NSW 2007 Australia

Osmotic power, a clean energy source, can be harvested from the salinity difference between seawater and river water. However, the output power densities are hampered by the trade-off between ion selectivity and ion permeability. Here we propose an effective strategy of double angstrom-scale confinement (DAC) to design ion-permselective channels with enhanced ion selectivity and permeability simultaneously. The fabricated DAC-Ti 0.87 O 2 membranes possess both Ti atomic vacancies and an interlayer free spacing of ≈2.2 Å, which not only generates a profitable confinement effect for Na + ions to enable high ion selectivity but also induces a strong interaction with Na + ions to benefit high ion permeability. Consequently, when applied to osmotic power generation, the DAC-Ti 0.87 O 2 membranes achieved an ultrahigh power density of 17.8 W m −2 by mixing 0.5/0.01 M NaCl solution and up to 114.2 W m −2 with a 500-fold salinity gradient, far exceeding all the reported macroscopic-scale membranes. This work highlights the potential of the construction of DAC ion-permselective channels for two-dimensional materials in high-performance nanofluidic energy systems.

关键词： 2D Membranes Double Angstrom-Scale Confinement Enhanced Permselectivity Ion Transport Osmotic Energy

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Geometrical effect coupled with nanofluid on heat transfer enhancement in heat exchangers

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International Journal of Thermofluids 2021年 10卷

作者： Olabi, A.G. Wilberforce, Tabbi Sayed, Enas Taha Elsaid, Khaled Rahman, S.M.Atiqure Abdelkareem, Mohammad Ali Department of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Mechanical Engineering and Design Aston University School of Engineering and Applied Science Aston Triangle BirminghamB4 7ET United Kingdom Center for Advanced Materials Research University of Sharjah PO Box 27272 Sharjah United Arab Emirates Chemical Engineering Department Minia University Elminia Egypt Chemical Engineering Program Texas A& M University College StationTX United States

This investigation summarized the application of nanofluids (NFs) in heat exchangers (HExs) with different geometries. The quest for heat devices with quick response for the industrial sector is still a major challenge that has been an active research direction over the years. Addressing this issue is likely to increase the capacity of several industries. There is a direct relationship between expanding the heat capacity and the pressure drop. The common approach in increasing the rate of heat transfer often leads to an increment in pressure drop. This study reviews and summarizes the investigations on various geometrical effects inside the channel combined with NF in HExs. This review explored the potential of NFs as possible heat transfer fluid in HExs. From a detailed literature review compiled and evaluated, it has been deduced that NFs application significantly improves the thermal efficiency of HExs. The investigation further evaluated plate, helical, as well as shell and tube HExs. The review explored NFs application in HExs and how they can significantly improve the HExs' thermal characteristics. It was deduced that the use of NFs improved the heat transfer both experimentally and numerically. This equally has a direct relation to energy savings as well as industrial waste heat. © 2021 The Author(s)

关键词： Heat exchangers

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Reduction-Induced Self-Propelled Oscillatory Motion of Perylenediimides on Water

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Angewandte Chemie 2024年第46期136卷

作者： Lara Rae Holstein Nobuhiko J. Suematsu Masayuki Takeuchi Koji Harano Taisuke Banno Atsuro Takai Molecular Design and Function Group National Institute for Materials Science (NIMS) 1-2-1 Sengen Tsukuba Ibaraki 305-0047 Japan Department of Materials Science and Engineering Faculty of Pure and Applied Sciences University of Tsukuba 1-1-1 Tennodai Tsukuba Ibaraki 305-8577 Japan School of Interdisciplinary Mathematical Sciences Graduate School of Advanced Mathematical Sciences Meiji Institute for Advanced Study of Mathematical Sciences (MIMS) Meiji University 4-21-1 Nakano Tokyo 164-8525 Japan Center for Basic Research on Materials National Institute for Materials Science (NIMS) 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Department of Applied Chemistry Faculty of Science and Technology Keio University 3-14-1 Hiyoshi Kohoku-ku Yokohama Kanagawa 223-8522 Japan

The emergence of macroscopic self-propelled oscillatory motion based on molecular design has attracted continual attention in relation to autonomous systems in living organisms. Herein, a series of perylenediimides (PDIs) with various imide side chains was prepared to explore the impact of molecular design and alignment on the self-propelled motion at the air-water interface. When placed on an aqueous solution containing a reductant, a solid disk of neutral PDI was reduced to form the water-soluble, surface-active PDI dianion species, which induces a surface tension gradient in the vicinity of the disk for self-propelled motion. We found that centimeter-scale oscillatory motion could be elicited by controlling the supply rate of PDI dianion species through the reductant concentration and the structure of the imide side chains. Furthermore, we found that the onset and speed of the self-propelled motion could be changed by the crystallinity of PDI at the water surface. This design principle using π-conjugated molecules and their self-assemblies could advance self-propelled, non-equilibrium systems powered by chemical energy.

关键词： Perylene dyes Nonequilibrium processes Reduction Marangoni flow Oscillatory motion

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Fuzzy modeling and particle swarm optimization of Al2O3/SiO2 nanofluid

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International Journal of Thermofluids 2021年 10卷

作者： Salameh, Tareq Kumar, Polamarasetty P Sayed, Enas Taha Abdelkareem, Mohammad Ali Rezk, Hegazy Olabi, A.G. Department of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Mechanical Engineering and Design Aston University School of Engineering and Applied Science Aston Triangle BirminghamB4 7ET United Kingdom GMR institute of technology EEE department Assistant professor Andhra Pradesh India Center for Advanced Materials Research University of Sharjah PO Box 27272 Sharjah United Arab Emirates Chemical Engineering Department Faculty of Engineering Minia University Egypt College of Engineering at Wadi Addawaser Prince Sattam Bin Abdulaziz University Saudi Arabia Electrical Engineering Department Faculty of Engineering Minia University Egypt

This study aims to model and optimize the performance of a shell and helically coiled tube heat exchanger application using Aluminum oxide (Al2O3) and Silicon dioxide (SiO2) nanofluids. An adaptive network-based fuzzy inference system (ANFIS) in MATLAB was used to build the fuzzy logic model for density, viscosity, specific heat, and thermal conductivity properties of nanofluid. The accuracy of the model was evaluated by checking the mean square error (MSE) for training data, testing data, and all data. The particle swarm optimization (PSO) based on the effectiveness of heat exchanger and friction factor as objective functions were used to find the optimum nanofluid properties. The optimum properties can be achieved by minimizing the viscosity and specific heat and maximizing the thermal conductivity;while keeping the density at optimum value for this application. The optimal properties of nanofluids were found at 60 °C using a hybrid nanofluid consisting of 0.3 Al2O3 and 0.1 SiO2. The optimum values of the density, viscosity, specific heat, and thermal conductivity were 985.77 kg/m3, 0.000471 Pa s, 4129.36 J/kg.°K and 0.71069 W/m. °K, respectively. The coupling between the fuzzy model and the PSO method was effective to find the optimum properties of nanofluids under operation. © 2021 The Author(s)

关键词： Silica

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