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arXiv 2024年

作者： Tezak, Cooper Clary, Jacob Gerits, Sophie Quinton, Joshua Rich, Benjamin Singstock, Nicholas Alherz, Abdulaziz Aubry, Taylor Clark, Struan Hurst, Rachel Ben, Mauro Del Sutton, Christopher Sundararaman, Ravishankar Musgrave, Charles Vigil-Fowler, Derek Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Materials Chemical and Computational Science Directorate National Renewable Energy Laboratory GoldenCO80401 United States Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Mechanical Engineering University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering College of Engineering and Petroleum Kuwait University Safat13060 Kuwait Applied Mathematics & Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Chemistry and Biochemistry University of South Carolina ColumbiaSC29208 United States Department of Materials Science and Engineering Rensselaer Polytechnic Institute TroyNY12180 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogenous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage. Copyright © 2024, The Authors. All rights reserved.

关键词： Database systems

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Construction of dual Z-scheme Ag3VO4–BiVO4/InVO4 photocatalysts using vanadium source from spent catalysts for contaminated water treatment and bacterial inactivation

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Chemosphere 2024年 363卷 142746页

作者： Lee, Kuen-Chan Hsu, Shih-Chieh Huang, Jen-Hsien Wang, Kuan-Syun Pang, Wei Kong Hu, Chih-Wei Jiang, Yi-Jhen Cho, Er-Chieh Weng, Huei Chu Liu, Ting-Yu Department of Science Education National Taipei University of Education No. 134 Sec. 2 Heping E. Road Da-an District Taipei City106 Taiwan PhD Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City25137 Taiwan Department of Green Material Technology Green Technology Research Institute CPC Corporation No.2 Zuonan Rd. Nanzi District Kaohsiung City81126 Taiwan Department of Materials Engineering Ming Chi University of Technology New Taipei City243303 Taiwan Faculty of Engineering Institute for Superconducting & Electronic Materials University of Wollongong WollongongNSW Australia National Synchrotron Radiation Research Center 101 Hsin-Ann Road Hsinchu Science Park Hsinchu30076 Taiwan School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Mechanical Engineering Chung Yuan Christian University No. 200 Chungpei Road Chungli District Taoyuan City32023 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan City32003 Taiwan College of Engineering & Center for Sustainability and Energy Technologies Chang Gung University Taoyuan33302 Taiwan

Vanadate-based photocatalysts have recently attracted substantial attention owing to their outstanding photocatalytic activity for degrading organic pollutants and generating energy via photocatalytic processes. However, the relatively high price of vanadium has hindered the development of vanadate-based photocatalysts for various applications. Spent catalysts obtained from oil refineries typically contain a significant quantity of vanadium, making them valuable for recovery and utilization as precursors for the production of high-value-added photocatalysts. In this study, we transformed the V present in spent catalysts produced by the petrochemical industry into ternary vanadate-based photocatalysts [BiVO4/InVO4/Ag3VO4 (BVO/IVO/AVO, respectively)] designed for water remediation. The ternary composites revealed an enhanced photocatalytic capability, which was 1.42 and 5.1 times higher than those of the binary BVO/IVO and pristine AVO due to the facilitated charge separation. The ternary photocatalysts not only effectively treated wastewater containing various organic dyes, such as methylene blue (MB), rhodamine 6G (R6G), and brilliant green (BG), but also exhibited remarkable photocatalytic performance in the degradation of antibiotics, reduction of Cr(VI), and bacterial inactivation. This paper proposes a feasible route for recycling industrial waste as a source of vanadium to produce highly efficient vanadate-based photocatalysts. © 2024 Elsevier Ltd

关键词： Water pollution

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Scientific Machine Learning Framework to Understand Flash Graphene Synthesis

arXiv

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arXiv 2023年

作者： Sattari, Kianoosh Eddy, Lucas Beckham, Jacob L. Wyss, Kevin M. Byfield, Richard Qian, Long Tour, James M. Lin, Jian Department of Mechanical and Aerospace Engineering University of Missouri ColumbiaMO65211 United States Department of Chemistry 6100 Main Street HoustonTX77005 United States Applied Physics Program Smalley-Curl Institute 6100 Main Street HoustonTX77005 United States Department of Materials Science and NanoEngineering 6100 Main Street HoustonTX77005 United States Department of Computer Science and Engineering NanoCarbon Center The Welch Institute for Advanced Materials Rice University 6100 Main Street HoustonTX77005 United States

Flash Joule heating (FJH) is a far-from-equilibrium (FFE) processing method for converting low-value carbon-based materials to flash graphene (FG). Despite its promise in scalability and performance, attempts to explore the reaction mechanism have been limited due to complexity involved in the FFE process. Data-driven machine learning (ML) models effectively account for this complexity, but the model training requires considerable amount of experimental data. To tackle this challenge, we constructed a scientific ML (SML) framework trained by using both direct processing variables and indirect, physics-informed variables to predict the FG yield. The indirect variables include current-derived features (final current, maximum current, and charge density) predicted from the proxy ML models and reaction temperatures simulated from multi-physics modeling. With the combined indirect features, the final ML model achieves an average R2 score of 0.81 ± 0.05 and an average RMSE of 12.1% ± 2.0% in predicting the FG yield, which is significantly higher than the model trained without them (R2 of 0.73 ± 0.05 and an RMSE of 14.3% ± 2.0%). Feature importance analysis validates the key roles of these indirect features in determining the reaction outcome. These results illustrate the promise of this SML to elucidate FFE material synthesis outcomes, thus paving a new avenue to processing other datasets from the materials systems involving the same or different FFE processes. Copyright © 2023, The Authors. All rights reserved.

关键词： Graphene

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Million-Q Free Space Meta-Optical Resonator at Visible Wavelengths

arXiv

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arXiv 2024年

作者： Fang, Jie Chen, Rui Sharp, David Renzi, Enrico M. Manna, Arnab Kala, Abhinav Mann, Sander A. Yao, Kan Munley, Christopher Rarick, Hannah Tang, Andrew Pumulo, Sinabu Zheng, Yuebing Menon, Vinod M. Alù, Andrea Majumdar, Arka Department of Electrical and Computer Engineering University of Washington SeattleWA98195 United States Department of Physics University of Washington SeattleWA98195 United States Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States Physics Program Graduate Center City University of New York New YorkNY10016 United States Walker Department of Mechanical Engineering Texas Materials Institute The University of Texas at Austin AustinTX78712 United States Department of Materials Science and Engineering University of Washington SeattleWA98195 United States Department of Physics City College of New York New YorkNY10031 United States

High-quality (Q)-factor optical resonators with extreme temporal coherence are of both technological and fundamental importance in optical metrology1,2, continuous-wave lasing3-5, and semiconductor quantum optics6-8. Despite extensive efforts in designing high-Q resonators across different spectral regimes, the experimental realization of very large Q-factors at visible wavelengths remains challenging due to the small feature size that is sensitive to fabrication imperfections9-12, and thus is typically implemented in integrated photonics1-4,9,10. In the pursuit of free-space optics with the benefits of large space-bandwidth product and massive parallel operations13,14, here we design and fabricate a visible-wavelength etch-free metasurface with minimized fabrication defects and experimentally demonstrate a million-scale ultrahigh-Q resonance. A new laser-scanning momentum-space-resolved spectroscopy technique with extremely high spectral and angular resolution is developed to characterize the record-high Qfactor as well as the dispersion of the million-Q resonance in free space. By integrating monolayer WSe2 into our ultrahigh-Q meta-resonator, we further demonstrate laser-like highly unidirectional and narrow-linewidth exciton emission, albeit without any operating power density threshold. Under continuous-wave laser pumping, we observe pump-power-dependent linewidth narrowing at room temperature, indicating the potential of our meta-optics platform in controlling coherent quantum light-sources. Our result also holds great promise for applications like optical sensing, spectral filtering, and few-photon nonlinear optics. Copyright © 2024, The Authors. All rights reserved.

关键词： Continuous wave lasers

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Characterizing the mechanical response of metallic glasses to uniaxial tension using a spring network model

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Physical Review materials 2023年第7期7卷 073605-073605页

作者： Aya Nawano Weiwei Jin Jan Schroers Mark D. Shattuck Corey S. O'Hern Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

A coarse-grained spring network model is proposed for the prediction of the mechanical response of metallic glasses as a function of the microstructure prior to loading. This model describes the mechanical response of metallic glasses using a network of parallel springs that can break and reform, mimicking atomic rearrangements during deformation. We compare predictions of the spring network model for stress versus strain to results from numerical simulations of athermal quasistatic, uniaxial tensile deformation of Cu50Zr50 metallic glasses using Lennard-Jones (LJ) and embedded atom method (EAM) atomic interactions. We show that both the LJ and EAM models possess qualitatively similar stress σ versus strain γ curves. By specifying five parameters [ultimate strength, strain at ultimate strength, slopes of σ(γ) at γ=0 and at large strain, and strain at fracture where σ=0], we demonstrate that the spring network model can accurately describe the form of the stress-strain curves during uniaxial tension for the computational studies of Cu50Zr50, as well as recent experimental studies of several Zr-based metallic glasses.

关键词： Alloys Amorphous materials Glasses Packing & jamming problems Molecular dynamics

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Characterization of the Root Surface of a Friction Stir Welded Uns S32760 Super Duplex Stainless Steel: Insights into its Microstructure and Corrosion Resistance

SSRN

引用

SSRN 2023年

作者： Vacchi, G.S. de Carvalho, Willian S. Meinhardt, C.P. Bergmann, Luciano A. Amancio-Filho, Sergio T. Rovere, C.A.D. Munir Rachid Corrosion Laboratory Department of Materials Engineering Federal University of São Carlos Rodovia Washington Luis Km 235 SP São Carlos13565-905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering Brazil Graz University of Technology – TU Graz Institute of Materials Science Joining and Forming BMK Endowed Professorship for Aviation Kopernikusgasse 24/1 Graz8010 Austria Federal University of Pampa Department of Mechanical Engineering Avenida Tiarajú 810 RS Alegrete Brazil Helmholtz-Zentrum Hereon Institute of Materials Mechanics Solid State Materials Processing Max-Planck-Straße 1 Geesthacht Germany

The root surface of a friction stir welded super duplex stainless steel (UNS S32760) was thoroughly characterized in this study. The findings revealed a refined grain structure and a conspicuous increase of 50 HV0.3 in the Root's hardness. Interestingly, the volume fraction of the ferrite phase remained largely unchanged. Rapid cooling in the welding process led to the Cr2N precipitation at the ferrite/ferrite grain boundaries in the root area, significantly increasing sensitization, reducing localized corrosion resistance under high potentials in a neutral pH saline environment, and adversely affecting root passivity in a hydrochloric acid environment compared to the base metal. © 2023, The Authors. All rights reserved.

关键词： Friction stir welding

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Controllable directional excitation and emission of nanoemitters by a subwavelength mie antenna

Controllable directional excitation and emission of nanoemit...

引用

2020 Frontiers in Optics Conference, FiO 2020

作者： Fang, Jie Wang, Mingsong Yao, Kan Zheng, Yuebing Materials Science and Engineering Program Texas Materials Institute The University of Texas at Austin AustinTX78712 United States Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States

ISBN: (纸本)9781943580804

We derive a universal multipolar model for dipole-sphere hybrids, introduce single subwavelength silicon nanospheres at visible wavelengths with facile size control, and demonstrate controllable directional excitation and emission of nanoemitters (e.g. WS2, MoS2) for on-demand emission property modulations. © OSA 2020 © 2020 The Author(s)

关键词： Nanospheres

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Ultrafast measurements of the interfacial spin seebeck effect in Au and rare-earth iron garnet bilayers

arXiv

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arXiv 2021年

作者： Ortiz, Víctor H. Gomez, Michael J. Liu, Yawen Aldosary, Mohammed Shi, Jing Wilson, Richard B. Department of Mechanical Engineering and Materials Science and Engineering Program University of California RiversideCA92521 United States Department of Physics and Astronomy Program University of California RiversideCA92521 United States

We investigate picosecond spin-currents across Au/iron-garnet interfaces in response to ultrafast laser heating of the electrons in the Au film. In the picoseconds after optical heating, interfacial spin currents occur due to an interfacial temperature difference between electrons in the metal and magnons in the insulator. We report measurements of this interfacial longitudinal spin Seebeck effect between Au and rare-earth iron-garnet insulators, i.e. RE3Fe5O12, where RE is Y, Eu, Tb, Tm. By systematically varying the rare-earth element, we modify the total magnetic moment of the iron-garnet. We use time domain thermoreflectance (TDTR) measurements to characterize the thermal response of the bilayer to ultrafast optical heating. We use time-resolved magneto-optic Kerr effect (TR-MOKE) measurements of the Au layer to measure the time-evolution of spin accumulation in the Au film. Replacing Y with other rare-earths enhances the electron-magnon conductance Ge-m at the Au iron-garnet interface by as much as a factor of three. The electron-magnon conductance does not follow the trend of either the total magnetization of the iron garnet or the magnetic moment of the rare-earth. © 2021, CC BY.

关键词： Electrons

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Detecting diabetes-induced abnormal chirality in urine via accumulation-assisted plasmonic chiral sensing

Detecting diabetes-induced abnormal chirality in urine via a...

引用

2020 Frontiers in Optics Conference, FiO 2020

作者： Liu, Yaoran Wu, Zilong Zheng, Yuebing Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States Materials Science and Engineering Program Texas Materials Institute The University of Texas at Austin AustinTX78712 United States

We demonstrate the label-free chiral detection of metabolic molecules in urine via accumulation-assisted plasmonic chiral sensing, which will benefit the development of point-of-care devices for first-line noninvasive... 详细信息

ISBN: (纸本)9781943580804

关键词： Stereochemistry

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Gamma-Ray Spectra of Post-Irradiated Uranium Salt for Total Mass Accounting with a Sodium-22 Tracer

SSRN

引用

SSRN 2023年

作者： Van Zile, Matthew Herminghuysen, Kevin Kauffman, Andrew White, Susan Kandlakunta, Praneeth Li, Shelly Simpson, Michael Cao, Lei R. Nuclear Engineering Program Department of Mechanical and Aerospace Engineering The Ohio State University 201 W. 19th Avenue ColumbusOH43210 United States Nuclear Reactor Laboratory College of Engineering The Ohio State University 1298 Kinnear Rd. ColumbusOH43212 United States Department of Materials Science & Engineering University of Utah 122 S. Central Campus Drive #304 Salt Lake CityUT84112-0056 United States

In order to meet the safeguard requirements for Nuclear Material Control and Accountability (MC&A) in liquid- fueled molten salt reactors, fuel salt transportation, and fuel cycle processes, it is important to develop effective methods for measuring and monitoring the mass of molten fuel salt or coolant salt. This paper seeks to validate the radioactive tracer dilution (RTD) method used for determining the mass of irradiated uranium-bearing molten salt. Small scale testing was conducted for this method by irradiating 6.065 g of MgCl-KCl-UCl3 salt mixture with 1.21 mg of 235 U at The Ohio State University, resulting in a neutron fluence of 4.0x1016 cm2 . Gamma spectra were acquired over the course of a 42-day period to assess fission products and activity levels of the 22 Na tracer that was added before irradiation. No additional interference peaks were observed to overlap with the 1274.54 keV energy peak from 22 Na, aside from the known 154 Eu peaks, which can be corrected based on prior studies. By placing a thin piece of lead between the source and detector, deadtime was effectively reduced while still allowing observation of the higher-energy peaks, most notably around the 154 Eu peak at 1004.73 keV used for interference correction. Overall, the uranium salt irradiation techniques applied in this experiment demonstrate the potential of the RTD method to effectively measure small irradiated samples for large scale molten fuel salt applications. © 2023, The Authors. All rights reserved.

关键词： Fission products

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