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Microscopic picture of paraelectric perovskites from structural prototypes

Physical Review Research 2022年第1期4卷 L012042-L012042页

作者： Michele Kotiuga Samed Halilov Boris Kozinsky Marco Fornari Nicola Marzari Giovanni Pizzi Theory and Simulation of Materials (THEOS) National Centre for Computational Design and Discovery of Novel Materials (MARVEL) École Polytechnique Fédérale de Lausanne CH-1015 Lausanne Switzerland Designed Material Technologies LLC P.O. Box 14548 Richmond Virginia 23221-9998 USA John A. Paulson School of Engineering and Applied Sciences Harvard University 29 Oxford Street Cambridge Massachusetts 02138 USA Robert Bosch LLC Research and Technology Center Cambridge Massachusetts 02139 USA Department of Physics and Science of Advanced Materials Program Central Michigan University Mt. Pleasant Michigan 48859 USA

We highlight with first-principles molecular dynamics the persistence of intrinsic 〈111〉 Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm3¯m space group often used to atomistically model this phase using density-functional theory or similar methods. Therefore, we deploy a systematic symmetry analysis to construct representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. We define as structural prototypes the smallest of these that are both energetically and dynamically stable. Remarkably, two 40-atom prototypes can be identified for paraelectric BaTiO3; these are also common to many other ABO3 perovskites. These prototypes can offer structural models of paraelectric phases that can be used for the computational engineering of functional materials. Last, we show that the emergence of B-cation off-centerings and the primitive-cell phonon instabilities is controlled by the equilibrium volume, in turn, dictated by the filler A cation.

关键词： Crystal symmetry Ferroelectricity Structural order parameter Paraelectrics

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Managing laundry wastewater 1

Managing laundry wastewater

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1st International Conference on Smart City Innovation, ICSCI 2018

作者： Watiniasih, N.L. Purnama, I.G.H. Padmanabha, G. Merdana, I.M. Antara, I.N.G. Study Program of Biological Sciences Faculty of Mathematics and Natural Sciences Udayana University Indonesia Laboratory of Integrated Material Engineering and Environmental Technology Udayana University Indonesia Study Program of Public Health Faculty of Medicine Udayana University Indonesia Faculty of Veterinary Science Udayana University Indonesia Mechanical Engineering Study Program Faculty of Engineering Udayana University Jl. Raya Kampus UNUD Kampus Bukit Jimbaran Bali Jimbaran80361 Indonesia

Laundry services are emerging in every corner of Bali, particularly at suburban area, from cities to villages. These services help the community to ease their burden. However, the burden for the environment is increase. The wastewater from the laundries should be controlled, which should be handled natural ways. One way of reducing the dangerous chemical from the laundry wastewater can be done by Vertical-Sub-surface Flow Constructed Wetland system, using volcanic rocks as substrate of plant grow and the plant as filters. This study aimed to investigate the effectiveness of volcanic rock and Canna plants as a filter for the laundry wastewater. The volcanic rock as substrate for the plant grows was place in layers in a drum and the laundry wastewater was flowed. The parameter of wastewater laundry, such as TDS, BOD, COD and total phosphate were measured before and after treatment. The treatment was run for 6 weeks. The result shows that this system is effective that overall can reduce the parameter measured for 53.86%. © 2019 IOP Publishing Ltd. All rights reserved.

关键词： Volcanic rocks

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Electrochemical and quantum chemical investigation on the adsorption behavior of a schiff base and its metal complex for corrosion protection of mild steel in 15 wt% HCl solution

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Heliyon 2024年第23期10卷 e40662页

作者： El-Haitout, Badr Sardjono, Ratnaningsih Eko Es-Sounni, Bouchra Chafiq, Maryam Salghi, Rachid Bakhouch, Mohamed Al-Moubaraki, Aisha H. Al-Ahmari, Jamilah M. Al-Ghamdi, Azza A. Fahim, Mohammed Hammouti, Belkheir Chaouiki, Abdelkarim Ko, Young Gun Laboratory of Applied Chemistry and Environment ENSA University Ibn Zohr PO Box 1136 Agadir 80000 Morocco Chemistry Program Universitas Pendidikan Indonesia Setiabudi 229 Bandung 40154 Indonesia Laboratory of Innovative Material and Biotechnology of Naturel Resources Faculty of Sciences of Meknes Moulay Ismail University Morocco Integrated Materials Chemistry Laboratory School of Materials Science and Engineering Yeungnam University Gyeongsan 38541 South Korea Euromed University of Fes UEMF Morocco Laboratory of Bioorganic Chemistry Department of Chemistry Faculty of Sciences Chouaïb Doukkali University P.O. Box 24 El Jadida M-24000 Morocco Department of Chemistry Faculty of Sciences–Alfaisaliah Campus University of Jeddah Jeddah 21589 Saudi Arabia

This work evaluates the effectiveness of Schiff base derivatives, namely, 2,2'-((1E,1′E)-((2,2-dimethylpropane-1,3-diyl)bis(azaneylylidene))bis(methaneylylidene))diphenol (DAMD) and (2-((E)-((3-(((E)-2-hydroxybenzylidene)amino)-2,2dimethylpropyl)imino)methyl)phenoxy) zinc (HDMZ), as corrosion inhibitors for mild steel in a 15 % HCl solution. By employing a blend of experimental assessments and theoretical computations, such as electrochemical tests, morphological observations, and theoretical simulations, the study achieved an impressive up to 94.6 % inhibition efficiency. Notably, HDMZ exhibited significant protective properties. The results of PDP showed that both inhibitors act as mixed-type corrosion inhibitors. SEM surface analysis of the uninhibited and inhibited samples revealed the formation of a protective layer of inhibitor molecules on the mild steel surface to mitigate its corrosion. The Langmuir adsorption model verified the occurrence of dual adsorption, while theoretical simulations offered insights into the underlying interaction mechanisms. The identification of Schiff-based inhibitors reveals a pronounced synergistic effect in corrosion inhibition, marking a significant advancement in understanding corrosion control mechanisms. This study illuminates the process of forming covalent bonds between inhibitor molecules and iron atoms, presenting a hopeful path towards the advancement of corrosion inhibitors tailored for industrial use. The parallel adsorption configuration and mutual interactions form a stable structure, reinforcing the organic-metal bonds and enhancing both chemical and physical adhesion to the steel surface. These findings indicate that the synergistic effect of molecular interactions and polar-rich regions offers a promising strategy for designing functional hybrid materials. © 2024 The Authors

关键词： Adsorption behavior Corrosion inhibitor Electrochemistry Molecular modelling Schiff base metal complex

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Measurement of high-temperature thermophysical properties of bulk and coatings using modulated Photothermal radiometry

arXiv

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arXiv 2020年

作者： Zeng, Jian Chung, Ka Man Wang, Qingyang Wang, Xiaoxin Pei, Yu Li, Peiwen Chen, Renkun Department of Mechanical and Aerospace Engineering University of California San Diego San diegoCA92093 United States Material Science and Engineering Program University of California San Diego San diegoCA92093 United States Department of Aerospace and Mechanical Engineering University of Arizona TucsonAZ85721 United States

This paper presents the development of instrumentation for the measurement of high-temperature thermal conductivity of bulk and coatings using a modulated photothermal radiometry (MPR) method, where a sample is heated by an intensity-modulated laser to probe into different layers of the sample. While MPR has been previously established, it has not been well studied for measurements of bulk and coating materials at high temperatures, which are increasingly important for a multitude of applications, such as materials used in the concentrating solar power (CSP) plants and the nuclear reactors. MPR is a non-contact technique that utilizes the intrinsic thermal emission from the specimens for thermometry, which is favorable for measurements at high temperatures in harsh environment. The authors designed and utilized a sample holder suitable for high temperature measurement up to 1000 K with good temperature uniformity within the sample. The high-temperature MPR setup was validated by measuring bulk materials with known thermal conductivity. The setup and technique were then extended to the measurement of black solar-absorbing coatings of 10 to 50 μm thick on various substrates by modulating the frequency of the laser heating beam and the thermal penetration depth. The studies showed that thermal conductivities of typical solar-absorbing coatings are 0.4 ~ 0.8 W m-1 K-1, indicating a possibly large temperature drop within the coating under high solar irradiation flux, such as over 1000-sun for central solar towers in CSP plants. Copyright © 2020, The Authors. All rights reserved.

关键词： Solar energy

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Terahertz Cavity Phonon Polaritons in the Deep-Strong Coupling Regime

Terahertz Cavity Phonon Polaritons in the Deep-Strong Coupli...

引用

International Conference on Infrared and Millimeter Waves

作者： Andrey Baydin Manukumara Manjappa Sobhan Subhra Mishra Hongjing Xu Jacques Doumani Fuyang Tay Dasom Kim Felix G. G. Hernandez Paulo H. O. Rappl Eduardo Abramof Ranjan Singh Junichiro Kono Department of Electrical and Computer Engineering Rice University Houston TX USA Smalley-Curl Institute Rice University Houston TX USA Department of Instrumentation and Applied Physics Indian Institute of Science Bangalore India Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University Singapore Department of Physics and Astronomy Rice University Houston TX USA Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston TX USA Instituto de Física Universidade de São Paulo São Paulo SP Brazil Laboratório Associado de Sensores e Materiais Instituto Nacional de Pesquisas Espaciais São José dos ampos SP Brazil Center for Disruptive Photonic Technologies The Photonics Institute Nanyang Technological University Singapore Department of Material Science and NanoEngineering Rice University Houston TX USA

We have studied the resonant and nonperturbative coupling of transverse optical phonons in lead telluride with photons in small-mode-volume terahertz cavities, observing a giant vacuum Rabi splitting on the order of the uncoupled phonon and cavity frequencies. Our terahertz time-domain spectroscopy experimental data, systematically collected as a function of sample thickness, temperature, and cavity length, can be well reproduced by our electromagnetic simulations. These results demonstrate that this uniquely tunable platform is promising for realizing and understanding predicted cavity-vacuum-induced ferroelectric instabilities, as well as for exploring applications of light-matter coupling in the ultra-and deep-strong coupling regimes in quantum technology.

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Deep-Strong Coupling between Cavity Photons and Terahertz TO Phonons in PbTe

Deep-Strong Coupling between Cavity Photons and Terahertz TO...

引用

Conference on Lasers and Electro-Optics (CLEO)

作者： Andrey Baydin Manukumara Manjappa Sobhan Subhra Mishra Hongjing Xu Fuyang Tay Dasom Kim Felix G. G. Hernandez Paulo H. O. Rappl Eduardo Abramof Ranjan Singh Junichiro Kono Department of Electrical and Computer Engineering Rice University Houston Texas USA Smalley-Curl Institute Rice University Houston Texas USA Instrumentation and Applied Physics Department Indian Institute of Science Bangalore India Center for Disruptive Photonic Technologies The Photonics Institute Nanyang Technological University Singapore Department of Physics and Astronomy Rice University Houston Texas USA Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston Texas USA Instituto de Física Universidade de São Paulo São Paulo SP Brazil Laboratório Associado de Sensores e Materiais Instituto Nacional de Pesquisas Espaciais São José dos Campos SP Brazil Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University Singapore Department of Material Science and NanoEngineering Rice University Houston Texas USA

We have investigated the resonant coupling of photons with TO phonons in lead telluride in small-mode-volume terahertz cavities, observing a giant vacuum Rabi splitting on the order of the bare cavity–phonon frequency.

ISBN: (纸本)9781957171258

关键词： Electric fields Numerical simulation Optical constants Photons Physical vapor deposition Terahertz spectroscopy

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Lattice Misorientation Evolution and Grain Refinement in Al-Si Alloys under High-Strain Shear Deformation

SSRN

引用

SSRN 2021年

作者： Gwalani, Bharat Fu, Wenkai Olszta, Mathew Silverstein, Joshua Yadav, Digvijay R. Manimunda, Praveena Guzman, Anthony Xie, Kelvin Rohatgi, Aashish Mathaudhu, Suveen Powell, Cynthia A. Sushko, Peter V. Li, Yulan Devaraj, Arun Physical and Computational Sciences Directorate Pacific Northwest National Laboratory RichlandWA99354 United States Energy and Environment Directorate Pacific Northwest National Laboratory RichlandWA99354 United States Applied Process Engineering Laboratory Pacific Northwest National Laboratory RichlandWA99354 United States Department of Materials Science and Engineering Texas A&M University College StationTX77843 United States Bruker Nano Surfaces Division 9625 West 76th Street Eden PrairieMN55344 United States Material Science and Engineering Program University of California Riverside RiversideCA United States

The starting alloy microstructure can be tailored to achieve varying degrees of grain refinement and enhance mechanical properties through severe plastic shear deformation during solid-phase processing. Crystal plasticity-based grain misorientation modeling, coupled with systematic pin-on-disk tribometry-based subsurface shear deformation experiments on as-cast Al-xSi alloys (x = 0, 1, 4 at %), was conducted. The post-deformation microstructural analysis, through a combined computational and experimental approach, conclusively shows that the initial volume fraction of the hard Si phase enhances the evolution of local lattice misorientation, leading to efficient grain refinement during severe plastic shear deformation. The shear-deformation–induced nanostructure resulted in more than double the nanoindentation hardness in the processed alloy. © 2021, The Authors. All rights reserved.

关键词： Aluminum alloys

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Perovskite superlattices with efficient carrier dynamics

Research Square

引用

Research Square 2021年

作者： Xu, Sheng Lei, Yusheng Li, Yuheng Lu, Chengchangfeng Yan, Qizhang Gong, Huaxin Zhang, Song Zhou, Jiayun Zhang, Ruiqi Chen, Yimu Tsai, Hsinhan Gu, Yue Hu, Hongjie Lo, Yu-Hwa Nie, Wanyi Lee, Taeyoon Luo, Jian Yang, Kesong Jang, Kyung-In Department of Nanoengineering University of California San Diego La Jolla CA92093-0448 United States Department of Chemical Engineering Stanford University StanfordCA94305 United States Department of Electrical and Computer Engineering University of California San Diego La Jolla CA92093 United States Material Science and Engineering Program University of California San Diego La Jolla CA92093-0418 United States Los Alamos National Laboratory Los AlamosNM87545 United States School of Electrical and Electronic Engineering Yonsei University Seoul03722 Korea Republic of Department of Bio and Brain Engineering Korea Institute of Science and Technology Korea Republic of Department of Robotics Engineering Daegu Gyeongbuk Institute of Science and Technology Daegu42988 Korea Republic of Department of Bioengineering University of California San Diego La Jolla CA92093-0412 United States

Compared with their three-dimensional counterparts, low-dimensional metal halide perovskites with periodic inorganic/organic structures have shown promising stability and hysteresis-free electrical performance, which paves the way for next-generation optoelectronic devices. However, when integrated in devices, they have relatively limited efficiencies because devices usually require carrier transport through the film thickness direction. In conventionally grown single crystals, the carrier transport in the thickness direction is hindered by the insulating organic spacers. In addition, the strong quantum confinement from the organic spacers limits the generation and transport of free carriers. The carrier dynamics is further compromised by the presence of grain boundaries in polycrystals. Here, we report a low-dimensional metal halide perovskite superlattice with efficient carrier transport in three dimensions by epitaxial growth. Epitaxy on a slightly lattice-mismatched substrate compresses the organic spacers in the superlattice, which weakens the quantum confinement and further improves carrier dynamics. The performance of a low-dimensional perovskite superlattice solar cell has been certified under the quasi-steady state for the first time. Moreover, the device shows an unusually high open-circuit voltage, due to a unique intra-band exciton relaxation mechanism. © 2021, CC BY.

关键词： Grain boundaries

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The effect of organic acid hydrolysis on the properties of nanocellulose from edamame husk (Glycine max (L.) merill)

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Case Studies in Chemical and Environmental engineering 2025年 11卷

作者： Wahyudi, Muhammad Sapto Holilah Bahruji, Hasliza Prasetyoko, Didik Asranudin Pratama, Agus Wedi Indriani, Dina Wahyu Suryanegara, Lisman Faradilla, RH Fitri Mahardika, Melbi Wardani, Ratih Kusuma Piluharto, Bambang Knight, Victor Feizal Norrrahim, Mohd Nor Faiz Research Center for Biomass and Bioproducts National Research and Innovation Agency of Indonesia (BRIN) Cibinong Indonesia Research Collaboration Center for Nanocellulose BRIN-Andalas University Padang Indonesia Study Program of Chemistry Faculty of Science and Technology UIN Sunan Kalijaga Yogyakarta Indonesia Centre of Advanced Material and Energy Sciences Universiti Brunei Darussalam Jl. Tungku Link BE 1410 Brunei Darussalam Department of Chemistry Faculty of Science and Data Analytics Institut Teknologi Sepuluh Nopember Surabaya Indonesia Research Center for Applied Microbiology National Research and Innovation Agency (BRIN) Cibinong Indonesia Department of Biosystem Engineering Faculty of Agricultural Technology Universitas Brawijaya Jalan Veteran Malang Indonesia Department of Food Science and Technology Faculty of Agriculture Universitas Halu Oleo Kendari Indonesia Academy Pharmacy of Surabaya Ketintang Gayungan Surabaya 60231 Indonesia Department of Chemistry Faculty of Mathematics and Natural Sciences University of Jember Jember Indonesia Research Center for Chemical Defence Defence Research Institute Universiti Pertahanan Nasional Malaysia Kem Sungai Besi Kuala Lumpur 57000 Malaysia

The increasing demand for sustainable materials has highlighted nanocellulose as a promising candidate due to its exceptional mechanical strength, thermal stability, and superior barrier properties. These attributes enable its application in diverse fields, including packaging, biomedical devices, and nanocomposites. This study investigates the valorization of edamame bean husks, a byproduct of the globally consumed legume snack, as a sustainable feedstock for nanocellulose production. Cellulose was extracted from the husks via delignification and bleaching, followed by a green and facile acid hydrolysis method employing organic acids (maleic acid, lactic acid, citric acid, and formic acid) to produce nanocellulose. The resulting nanocellulose exhibited a fibrillar morphology with particle sizes ranging from 7.59 to 17.51 nm, depending on the acid used. X-ray diffraction analysis revealed a crystallinity index ranging from 63.49 % to 67.24 %. Notably, acid hydrolysis significantly enhanced the thermal stability of the nanocellulose compared to both the raw husk and isolated cellulose. These findings demonstrate the potential of edamame agricultural waste as a valuable resource for sustainable and eco-friendly nanocellulose production, contributing to a circular bioeconomy. © 2025 The Authors

关键词： Characterization Edamame husk waste Green synthesis Nanocellulose Organic acids

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Coconut waste to green nanomaterial: Large scale synthesis of N-doped graphene nano sheets

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Nano-Structures and Nano-Objects 2023年 36卷

作者： Siburian, Rikson Tang, Liang Wei Alias, Yatimah Tok, Alfred Iing Yoong Goei, Ronn Simanjuntak, Crystina Tarigan, Kerista Paiman, Suriati Goh, Boon Tong Anshori, Isa Kurniawan, Cepi Postgraduate Program Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Sumatera Utara Medan 20155 Indonesia Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Sumatera Utara Medan 20155 Indonesia Carbon and Frankincense Research Center Universitas Sumatera Utara Medan 20155 Indonesia Department of Chemistry Faculty of Science Universiti Malaya Kuala Lumpur 50603 Malaysia University Malaya Centre for Ionic Liquids (UMCiL) Universiti Malaya Kuala Lumpur 50603 Malaysia School of Materials Science and Engineering Nanyang Technological University 50 Nanyang Avenue Singapore 639798 Singapore Department of Physics Faculty of Mathematics and Natural Sciences Universitas Sumatera Utara Medan 20155 Indonesia Physics Department Faculty of Science Universiti Putra Malaysia Selangor (Serdang) Seri Kembangan 43400 Malaysia Low Dimensional Materials Research Centre Department of Physics Faculty of Science University of Malaya Kuala Lumpur 50603 Malaysia Biomedical Engineering Department School of Electrical Engineering and Informatics Bandung Institute of Technology Bandung 40132 Indonesia Research Center of Nanoscience and Nanotechnology Bandung Institute of Technology Bandung 40132 Indonesia Chemistry Department Faculty of Mathematics and Natural Sciences Universitas Negeri Semarang Semarang 50229 Indonesia Functional Material Research Center Universitas Negeri Semarang Semarang 50229 Indonesia

In this paper, a breakthrough was achieved in large-scale production of N-doped Graphene Nano Sheets (N-GNS) using coconut fruits. The main objectives were to produce N-GNS on a large scale and assess its electrical conductivity. The process involved two key steps: first, producing GNS from coconut fruits through pyrolysis, and then generating N-GNS by doping with nitrogen using ammonia solution at room temperature. Various analytical techniques were used to characterize the produced N-GNS, including X-ray Diffraction (XRD), Scanning Electron Microscopy with Energy Dispersive Spectroscopy (SEM-EDS), Transmission Electron Microscopy (TEM), X-ray Photoelectron Spectroscopy (XPS), Raman spectroscopy, and electrochemical cyclic voltammetry and electrochemical impedance spectroscopy. The XRD data indicated that the C (002) peak of N-GNS shifted to a higher 2θ value (2θ = 24.72°) compared to GNS (2θ = 23.86°), suggesting an incorporation of nitrogen into carbon structure in N-GNS. This was further supported by XPS data, which identified N-pyridine (BE = 402.0 eV) and C-N (BE = 286.8 eV) in N-GNS. TEM images showed that N-GNS had a flat surface, and the distance between graphene layers slightly expanded (0.36 nm) compared to graphene layers (0.34 nm). SEM images and EDX data validated the morphology, resembling honeycomb lattices, with a significant content of N atoms. Raman data successfully identified the D-band and G-band in N-GNS, further validating its production. Most importantly, N-GNS exhibited electrical conductivity, making it a promising candidate for conductive and supporting materials in various applications. The significance of this research extends beyond N-GNS production, opening up new avenues for the sustainable synthesis of valuable nanomaterials from coconut fruit waste, contributing to both graphene technology and environmental conservation. © 2023 Elsevier B.V.

关键词： C-sp2 Electrical conductivity Graphene nano sheets N-graphene nano sheets N-pyridine XPS

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