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Comment on"Mechanistic Understanding of Superoxide Radical-Mediated Degradation of Perfluorocarboxylic Acids"

ENVIRONMENTAL science & TECHNOLOGY 2022年第8期56卷 5287-5288页

作者： Metz, Jordin Javed, Hassan Mathieu, Jacques Long, Mingce Alvarez, Pedro J. J. Department of Chemistry Rice University Houston Texas 77005 United States. Nanosystems Engineering Research Center for Nanotechnology Enabled Water Treatment (NEWT) Rice University Houston Texas 77005 United States. GSI Environmental Inc. Houston Texas 77098 United States. Department of Civil and Environmental Engineering Rice University Houston Texas 77005 United States. Sentinel Environmental LLC Houston Texas 77082 United States. School of Environmental Science and Engineering Key Laboratory of Thin Film and Microfabrication Technology (Ministry of Education) Shanghai Jiao Tong University 800 Dongchuan Road Shanghai 200240 China. Department of Materials Science and Nanoengineering Rice University Houston Texas 77005 United States. Department of Chemical and Biomolecular Engineering Rice University Houston Texas 77005 United States.

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Machine Learning-Enhanced Design of Lead-Free Halide Perovskite materials Using Density Functional Theory

arXiv

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arXiv 2024年

作者： Kumar, Upendra Kim, Hyeon Woo Maurya, Gyanendra Kumar Raj, Bincy Babu Singh, Sobhit Kushwaha, Ajay Kumar Cho, Sung Beom Ko, Hyunseok Jinju52851 Korea Republic of Department of Materials Science and Engineering Hanyang University Seoul04763 Korea Republic of Department of Physics GLA University Mathura281406 India School of Material Science and Engineering Pusan National University 2 Busandaehak-ro 63beon-gil Geumjeong-gu Busan46241 Korea Republic of Department of Mechanical Engineering The University of Rochester New York14611 United States Materials Science Program University of Rochester RochesterNY14627 United States Department of Metallurgy Engineering and Materials Science Indian Institute of Technology Indore Khandwa Road Simrol Indore453552 India Department of Energy Systems Research Ajou University Suwon16499 Korea Republic of

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl4, Rb3Mn2Cl9, Rb4MnCl6, Rb3MnCl5, RbMn2Cl7, RbMn4Cl9, and CsIn2Cl7. The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl4 is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials. © 2024, CC BY.

关键词： Density functional theory

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Characterization of Ureolysis and Microbially Induced Calcium Carbonate Precipitation Under Different Incubation and Reaction Conditions

SSRN

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SSRN 2025年

作者： Joo, Hyun-Woo Fyfe, Matthew H. Verdú, Irene Rahmaninezhad, Seyed Ali Sales, Christopher M. Srubar, Wil V. Hubler, Mija H. Department of Civil Environmental and Architectural Engineering University of Colorado Boulder BoulderCO United States Department of Civil Architectural and Environmental Engineering Drexel University PhiladelphiaPA United States Environmental Department Terracon Consulting Inc. The ColonyTX United States Department of Civil Environmental and Architectural Engineering Materials Science and Engineering Program University of Colorado Boulder BoulderCO United States Department of Biology

This study investigates the ureolysis and microbially induced calcium carbonate precipitation (MICP) characteristics of Sporosarcina pasteurii and Lysinibacillus sphaericus under varying incubation and reaction conditions. A series of batch MICP experiments were conducted to assess the effects of incubation duration and pH, bacterial cell density, and reagent (i.e., urea and calcium ion) concentrations on ureolysis and CaCO3 precipitation characteristics. The findings indicate that both bacteria exhibit higher urease activity after 24 hours of incubation compared to 48 hours, regardless of incubation pH. S. pasteurii exhibits maximum specific urease activity at an alkaline pH (pH 9.0), whereas L. sphaericus reaches peak activity at a neutral pH (pH 7.2). Across six incubation conditions for each bacterium, S. pasteurii exhibits greater sensitivity in specific urease activity, while L. sphaericus maintains a more consistent ureolysis performance. In terms of cell density, a lower OD600 (~0.1) enhances specific urease activity and early-stage mineralization efficiency, whereas a higher OD600 (~1.0) accelerates overall CaCO3 precipitation, enhances terminal-stage mineralization efficiency, and promotes the prolonged presence of vaterite. High reagent concentrations (1.0 and 1.5 M) enhance specific urease activity and CaCO3 precipitation rates and lead to over 93% of vaterite formation, while low reagent concentration (0.3 M) favors calcite-dominant precipitation over time. These findings provide insights into evaluating and optimizing MICP performance under varying incubation and reaction conditions. © 2025, The Authors. All rights reserved.

关键词： Carbonation

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On-Chip Unidirectional Waveguiding for Surface Acoustic Waves along a Defect Line in a Triangular Lattice

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Physical Review Applied 2023年第2期19卷 024053-024053页

作者： Yun Zhou Naiqing Zhang Dia’aaldin J. Bisharat Robert J. Davis Zichen Zhang James Friend Prabhakar R. Bandaru Daniel F. Sievenpiper Department of Mechanical Engineering University of California San Diego La Jolla 92093-0411 California USA Department of Electrical Engineering University of California San Diego La Jolla 92093-0411 California USA Program in Materials Science University of California San Diego La Jolla 92093-0411 California USA

The latest advances in topological physics have yielded a toolset for highly robust wave-propagation modalities for overcoming obstacles involving beam steering and lateral diffraction in surface acoustic waves (SAWs). However, extant proposals are limited to the exploitation of spin- or valley-polarized phases and rely on nonzero Berry curvature effects. Here, we propose and experimentally demonstrate a highly robust guiding principle, which instead employs an intrinsic chirality of phase vortices and maintains a zero Berry curvature for SAWs. Based on a line defect within a true triangular phononic lattice, the guided SAW mode spans a wide bandwidth [(Δω/ωcenter) ∼ 10%] and is well confined in the lateral direction with 3-dB attenuation within half of a unit cell. SAW routing around sharp bends with negligible backscatter is demonstrated. The on-chip integrated design permits unidirectional SAW modes that can enable considerable miniaturization of SAW-based devices, with applications ranging from radio-frequency devices to quantum information transduction.

关键词： Line defects Ultrasonics Acoustic metamaterials Phononic crystals Topological insulators Triangular lattice Waveguides Surface acoustic wave

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The Intercalation Chemistry of the Disordered RockSalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials

arXiv

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arXiv 2022年

作者： Guo, Xingyu Chen, Chi Ong, Shyue Ping Materials Science and Engineering Program University of California 9500 Gilman Dr Mail Code 0448 La Jolla San DiegoCA92093-0448 United States Department of Nanoengineering University of California La Jolla San DiegoCA United States

Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of intercalation chemistry of the DRX-Li3V2O5 anode using density functional theory calculations combined with machine learning cluster expansions and interatomic potentials. The predicted voltage profile of the disordered Li3V2O5 anode at room temperature based on Monte Carlo simulations with a fitted cluster expansion model is in excellent agreement with experiments. In contrast to previous DFT results, we find that Li ions predominately intercalate into tetrahedral sites during charging, while the majority of Li and V ions at octahedral sites remain stable. In addition, MD simulations with a fitted moment tensor potential attribute the fast-charging capability of DRX-Li3V2O5 to the facile diffusivity of Li+ via tetrahedral - octahedral - tetrahedral pathway. We further suggest tuning the Li:V ratio as a means to trade off increased lithiation capacity and decreased anode voltage in this system. This work provides in-depth insights into the high-performance DRX-Li3V2O5 anode, and paves the way to the discovery of other disordered anode materials. © 2022, CC BY.

关键词： Anodes

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Elucidating the Role of Prelithiation in Si-based Anodes for Interface Stabilization

arXiv

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arXiv 2023年

作者： Bai, Shuang Bao, Wurigumula Qian, Kun Han, Bing Li, Weikang Sayahpour, Baharak Screenarayanan, Bhagath Tan, Darren H.S. Ham, So-Yeon Meng, Ying Shirley Materials Science and Engineering University of California La Jolla San DiegoCA92093 United States Department of NanoEngineering University of California La Jolla San DiegoCA92093 United States Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States

Prelithiation as a facile and effective method to compensate the lithium inventory loss in the initial cycle has progressed considerably both on anode and cathode sides. However, much less research has been devoted to the prelithiation effect on the interface stabilization for long-term cycling of Si-based anodes. An in-depth quantitative analysis of the interface that form during the prelithiation of SiOx is presented here and the results are compared with prelithiaton of Si anodes. Local structure probe combined with detailed electrochemical analysis reveals that a characteristic mosaic interface is formed on both prelithiated SiOx and Si anodes. This mosaic interface containing multiple lithium silicates phases, is fundamentally different from the solid electrolyte interface (SEI) formed without prelithiation. The ideal conductivity and mechanical properties of lithium silicates enable improved cycling stability of both prelithiated anodes. With a higher ratio of lithium silicates due to the oxygen participation, prelithiated SiO1.3 anode improves the initial coulombic efficiency to 94% in full cell and delivers good cycling retention after hundreds cycles under lean electrolyte conditions. The insights provided in this work could be used to further optimize high Si loading based anode in future high energy density batteries. © 2023, CC BY.

关键词： Stabilization

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Optimizing Lpbf-Parameters by Box-Behnken Design Allows to Print Crack-Free and Dense High-Boron Alloyed Stainless Steels

SSRN

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SSRN 2024年

作者： Freitas, Brenda Juliet Martins Koga, Guilherme Yuuki Arneitz, Siegfried Bolfarini, Claudemiro de Traglia Amancio-Filho, Sergio Federal University of São Carlos Graduate Program in Materials Science and Engineering São Carlos13.565-905 Brazil Graz University of Technology Institute of Materials Science Joining and Forming Graz8010 Austria Federal University of São Carlos Department of Materials Engineering São Carlos13.565-905 Brazil Rod. Washington Luis São Carlos13565-905 Brazil

Boron has almost null solubility in iron, and its addition to stainless steels leads to the formation of hard borides, beneficial for increasing the wear resistance. However, these boron-containing steels have poor printability, with the occurrence of pronounced cracking, high porosity and risk of delamination. In this work Box-Behnken design coupled to analysis of variance (ANOVA) were used to optimize the LPBF (Laser Powder Bed Fusion) processing parameters of a highly boron-alloyed stainless steel reinforced with a boride network. The proposed models demonstrated to be accurate to determine the porosity percentage for the studied alloys, in which the laser power and scanning speed play the main role on the alloys’ densification, and absence of extensive defects. These results indicate that the use of design of experiments tools are essential to produce defect-free boron-modified stainless steel specimens with a relatively low number of experiments, identifying a narrow optimized processing window to build bulk composite materials. © 2024, The Authors. All rights reserved.

关键词： Design of experiments

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Surface engineering Towards Boosted Dielectric Properties for High-Temperature Polymers Under Electrical Extremes

Surface Engineering Towards Boosted Dielectric Properties fo...

引用

Conference on Electrical Insulation and Dielectric Phenomena, (CEIDP)

作者： Jierui Zhou Marina Dabaghian Anna Marie LaChance Jing Hao Wesley Zhong Luyi Sun Yang Cao Department of Electrical and Computer Engineering University of Connecticut Storrs CT USA Electrical Insulation Research Center Institute of Materials Science University of Connecticut Storrs CT USA Department of Chemical and Biomolecular Engineering University of Connecticut Storrs CT USA Polymer Program Institute of Materials Science University of Connecticut Storrs CT USA

Polymer-thin films are critical dielectric materials for capacitive energy storage in power and electronic systems. The rapid development of wide bandgap semiconductors urgently calls for polymers that can attain high energy density and high charge-discharge efficiency at elevated temperatures. However, high-temperature polymers usually suffer from compromised dielectric breakdown strength and soaring conduction loss due to the intrinsic constraint between their bandgaps and thermal stability. In this work, we propose a facile and high throughput interface engineering technique utilizing nanocoatings formed by montmorillonite (MMT) nanoclays, which can serve as an out-of-the-box solution to bypass this constraint. The highly ordered MMT-based nanocoatings with layered structure can significantly block the excessive charge injection at high electric fields and dissipate the charge carriers along the in-plane direction. The MMT-coated PI films exhibit improved breakdown strength, suppressed conduction loss, and boosted charging-discharging efficiency. This work holds the promise of improving the dielectric properties of polymers through surface engineering, enabling their application at concurrent electrical and thermal extremes.

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Ultrafine-Grained Stainless Steel with Wear-Resistant Nanoborides Decorating Grain Boundaries Produced by Laser Powder Bed Fusion

SSRN

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SSRN 2024年

作者： Martins Freitas, Brenda Juliet Koga, Guilherme Yuuki Miguel Rodrigues, Luana Cristina Botta Filho, Walter José Amancio-Filho, Sergio de Traglia Bolfarini, Claudemiro Federal University of São Carlos Graduate Program in Materials Science and Engineering São Carlos13.565-905 Brazil Graz University of Technology Institute of Materials Science Joining and Forming Graz8010 Austria Federal University of São Carlos Department of Materials Engineering São Carlos13.565-905 Brazil Rod. Washington Luis São Carlos13565-905 Brazil

Stainless steel composites combine corrosion resistance and toughness of the metallic matrix with wear resistance granted by hard reinforcing nanoparticles. Given their near-net-shape manufacturing characteristics, additive manufacturing techniques are attractive to produce these hard and wear-resistant classes of materials with low machinability. In this work, from a SAF 2205 duplex stainless steel with boron addition, laser powder bed fusion (LBPF) was employed to produce an ultrafine-grained (~1 µm), dense (porosity ~0.1%), and crack-free ferritic-induced matrix composite with Cr2B-nanoborides reinforcing the grain boundaries (GBs) without formation of Cr-depleted regions. The composite showed significant higher hardness (up to 456 HV0.5) and wear resistance (4.4 x 10-5 mm3 N-1m-1) in sliding condition compared to a hot-rolled (225 HV0.5 and 2.9 x 10-3 mm3 N-1m-1) and a LPBF-produced SAF 2205 (314 HV0.5 and 3.3 x 10-4 mm3 N-1m-1). © 2024, The Authors. All rights reserved.

关键词： Wear of materials

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Low-Loss, Nonvolatile Tuning of Bragg Structures with Sb2Se3

Low-Loss, Nonvolatile Tuning of Bragg Structures with Sb2Se3

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Conference on Lasers and Electro-Optics (CLEO)

作者： Nicholas A. Nobile Chuanyu Lian Hongyi Sun Yi-Siou Huang Brian Mills Cosmin Constantin Popescu Dennis Callahan Juejun Hu Carlos A. Ríos Ocampo Nathan Youngblood Electrical & Computer Engineering Department University of Pittsburgh Pittsburgh PA USA Department of Materials Science & Engineering University of Maryland College Park MD USA Institute for Research in Electronics and Applied Physics University of Maryland College Park MD USA Department of Materials Science & Engineering Massachusetts Institute of Technology Cambridge MA USA Draper Scholar Program The Charles Stark Draper Laboratory Inc Cambridge MA USA The Charles Stark Draper Laboratory Inc Cambridge MA USA

Sb 2 Se 3 is used to switch between broadband transparency and enhanced index contrast in two device types leveraging Bragg gratings for tunable stop-and pass-band functionalities. Experimental results highlight fabr... 详细信息

ISBN: (纸本)9798350369311

关键词： Bragg gratings Waveguide transitions Phase change materials Optical filters Optical switches Refractive index Fabry-Perot Indexes Passband Optical waveguides

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