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Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Physical Review Materials 2020年第11期4卷 113805-113805页

作者： Katherine J. Harmon Kendra Letchworth-Weaver Alex P. Gaiduk Federico Giberti Francois Gygi Maria K. Y. Chan Paul Fenter Giulia Galli Applied Physics Graduate Program Northwestern University Evanston Illinois 60208 USA Center for Nanoscale Materials Argonne National Laboratory Lemont Illinois 60439 USA Pritzker School of Molecular Engineering University of Chicago Chicago Illinois 60637 USA Department of Physics and Astronomy James Madison University Harrisonburg Virginia 22807 USA Department of Computer Science University of California Davis California 95616 USA Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA Materials Science Division Argonne National Laboratory Lemont Illinois 60439 USA Department of Chemistry University of Chicago Chicago Illinois 60637 USA

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al2O3(001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. While there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in bo

关键词： First-principles calculations Surface & interfacial phenomena Liquid-solid interfaces Electronic structure X-ray reflectivity

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Diffusive topological transport in spatiotemporal thermal lattices

arXiv

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arXiv 2021年

作者： Xu, Guoqiang Yang, Yihao Zhou, Xue Chen, Hongsheng Alù, Andrea Qiu, Cheng-Wei Department of Electrical and Computer Engineering National University of Singapore Kent Ridge117583 Singapore Interdisciplinary Center for Quantum Information State Key Laboratory of Modern Optical Instrumentation ZJU-Hangzhou Global Scientific and Technological Innovation Center Zhejiang University Hangzhou China School of Computer Science and Information Engineering Chongqing Technology and Business University Chongqing400067 China ZJU-Hangzhou Global Science and Technology Innovation Center Key Lab. of Advanced Micro/Nano Electronic Devices & Smart Systems of Zhejiang Zhejiang University Hangzhou310027 China International Joint Innovation Center ZJU-UIUC Institute The Electromagnetics Academy at Zhejiang University Zhejiang University Haining314400 China Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States Physics Program Graduate Center of the City University of New York New YorkNY10016 United States

Topological insulating phases are usually found in periodic lattices stemming from collective resonant effects, and it may thus be expected that similar features may be prohibited in thermal diffusion, given its purely dissipative and largely incoherent nature. We report the diffusion-based topological states supported by spatiotemporally-modulated advections stacked over a fluidic surface, thereby imitating a periodic propagating potential in effective thermal lattices. We observe edge and bulk states within purely nontrivial and trivial lattices, respectively. At interfaces between these two types of lattices, the diffusive system exhibits interface states, manifesting inhomogeneous thermal properties on the fluidic surface. Our findings establish a framework for topological diffusion and thermal edge/bulk states, and it may empower a distinct mechanism for flexible manipulation of robust heat and mass transfer. © 2021, CC BY.

关键词： Interface states

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Roadmap on Nonlocality in Photonic Materials and Metamaterials

arXiv

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arXiv 2025年

作者： Monticone, Francesco Mortensen, N. Asger Fernández-Domínguez, Antonio I. Luo, Yu Tserkezis, Christos Khurgin, Jacob B. Shahbazyan, Tigran V. Chaves, André J. Peres, Nuno M.R. Wegner, Gino Busch, Kurt Hu, Huatian della Sala, Fabio Zhang, Pu Ciracì, Cristian Aizpurua, Javier Babaze, Antton Borisov, Andrei G. Chen, Xue-Wen Christensen, Thomas Yan, Wei Yang, Yi Hohenester, Ulrich Huber, Lorenz Wubs, Martijn de Liberato, Simone Gonçalves, P.A.D. de Abajo, F. Javier García Hess, Ortwin Tarasenko, Illya Cox, Joel D. Jelver, Line Dias, Eduardo J.C. Sánchez, Miguel Sánchez Margetis, Dionisios Gómez-Santos, Guillermo Stauber, Tobias Tretyakov, Sergei Simovski, Constantin Pakniyat, Samaneh Gómez-Díaz, J. Sebastián Bondarev, Igor V. Biehs, Svend-Age Boltasseva, Alexandra Shalaev, Vladimir M. Krasavin, Alexey V. Zayats, Anatoly V. Alù, Andrea Song, Jung-Hwan Brongersma, Mark L. Levy, Uriel Long, Olivia Y. Guo, Cheng Fan, Shanhui Bozhevolnyi, Sergey I. Overvig, Adam Prudêncio, Filipa R. Silveirinha, Mário G. Gangaraj, S. Ali Hassani Argyropoulos, Christos Huidobro, Paloma A. Galiffi, Emanuele Yang, Fan Pendry, John B. Miller, David A.B. School of Electrical and Computer Engineering Cornell University IthacaNY14853 United States POLIMA Center for Polariton-driven Light–Matter Interactions University of Southern Denmark Campusvej 55 Odense MDK-5230 Denmark D-IAS—Danish Institute for Advanced Study University of Southern Denmark Campusvej 55 Odense MDK-5230 Denmark Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid MadridE-28049 Spain Universidad Autónoma de Madrid MadridE-28049 Spain School of Electrical and Electronic Engineering Nanyang Technological University Singapore639798 Singapore Key Laboratory of Radar Imaging and Microwave Photonics Ministry of Education College of Electronic and Information Engineering Nanjing University of Aeronautics and Astronautics Nanjing211106 China Department of Electrical and Computer Engineering Johns Hopkins University BaltimoreMD21218 United States Department of Physics Jackson State University JacksonMS39217 United States Department of Physics Aeronautics Institute of Technology SP So Jos dos Campos12228-900 Brazil Departamento de Física Universidade do Minho BragaP-4710-057 Portugal Av Mestre José Veiga Braga4715-330 Portugal Max-Born-Institut Berlin12489 Germany Humboldt-Universität zu Berlin Institut für Physik AG Theoretische Optik and Photonik Berlin12489 Germany Center for Biomolecular Nanotechnologies Istituto Italiano di Tecnologia Via Barsanti 14 Arnesano73010 Italy Via Monteroni Campus Unisalento Lecce73100 Italy School of physics Huazhong University of Science and Technology Luoyu Road 1037 Wuhan430074 China Donostia International Physics Center DIPC Donostia-San Sebastián20018 Spain Ikerbasque Basque Foundation for Science Bilbao48009 Spain Department of Electricity and Electronics University of the Basque Country Leioa48940 Spain Department of Applied Physics University of the Basque Country Donostia20018 Spain Université Paris-Saclay CNRS Institut des Scienc

Photonic technologies continue to drive the quest for new optical materials with unprecedented responses. A major frontier in this field is the exploration of nonlocal (spatially dispersive) materials, going beyond the local, wavevector-independent assumption traditionally made in optical material modeling. On one end, the growing interest in plasmonic, polaritonic and quantum materials has revealed naturally occurring nonlocalities, emphasizing the need for more accurate models to predict and design their optical responses. This has major implications also for topological, nonreciprocal, and time-varying systems based on these material platforms. Beyond natural materials, artificially structured materials—metamaterials and metasurfaces–can provide even stronger and engineered nonlocal effects, emerging from long-range interactions or multipolar effects. This is a rapidly expanding area in the field of photonic metamaterials, with open frontiers yet to be explored. In the case of metasurfaces, in particular, nonlocality engineering has become a powerful tool for designing strongly wavevector-dependent responses, enabling enhanced wavefront control, spatial compression, multifunctional devices, and wave-based computing. Furthermore, nonlocality and related concepts play a critical role in defining the ultimate limits of what is possible in optics, photonics, and wave physics. This Roadmap aims to survey the most exciting developments in nonlocal photonic materials, highlight new opportunities and open challenges, and chart new pathways that will drive this emerging field forward–toward new scientific discoveries and technological advancements. Copyright © 2025, The Authors. All rights reserved.

关键词： Nanocrystals

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Author Correction: A high-performance neuroprosthesis for speech decoding and avatar control

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Nature 2024年第8021期631卷 E13页

作者： Sean L Metzger Kaylo T Littlejohn Alexander B Silva David A Moses Margaret P Seaton Ran Wang Maximilian E Dougherty Jessie R Liu Peter Wu Michael A Berger Inga Zhuravleva Adelyn Tu-Chan Karunesh Ganguly Gopala K Anumanchipalli Edward F Chang Department of Neurological Surgery University of California San Francisco San Francisco CA USA. Weill Institute for Neuroscience University of California San Francisco San Francisco CA USA. University of California Berkeley-University of California San Francisco Graduate Program in Bioengineering Berkeley CA USA. Department of Electrical Engineering and Computer Sciences University of California Berkeley Berkeley CA USA. Speech Graphics Ltd Edinburgh UK. Department of Neurology University of California San Francisco San Francisco CA USA. Department of Neurological Surgery University of California San Francisco San Francisco CA USA. edward.chang@ucsf.edu. Weill Institute for Neuroscience University of California San Francisco San Francisco CA USA. edward.chang@ucsf.edu. University of California Berkeley-University of California San Francisco Graduate Program in Bioengineering Berkeley CA USA. edward.chang@ucsf.edu.

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Fast HEVC Transrating using Random Forests 33

Fast HEVC Transrating using Random Forests

引用

33rd IEEE International Conference on Visual Communications and Image Processing, VCIP 2018

作者： Grellert, Mateus Oliveira, Tiago Duarte, Carlos Rafael Da Silva Cruz, Luis A. Instituto de Telecomunicações Dept. of Elect. and Comp. Eng. University of Coimbra Portugal Graduate Program in Electronic and Computer Engineering Catholic University of Pelotas Brazil

ISBN: (纸本)9781538644584

This article describes a fast transrating solution for HEVC based on classification and machine learning techniques. Two classifiers are trained to predict the range of CTU quadtree depths that will be searched to find the best CTU partitioning. Three approaches are proposed for reducing the number of features used by the classifiers, two based on feature selection, and one based on feature transformation using autoencoders. A full transrating framework based on x265 is built for model training and evaluation. Experimental results using the x265 encoder show that an average 41.81% computational complexity reduction can be achieved at the cost of a tolerable 0.29% Bjontegaard-Delta bitrate, outperforming competing methods. © 2018 IEEE.

关键词： Decision trees

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Benchmark problems for transcranial ultrasound simulation: Intercomparison of compressional wave models

arXiv

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arXiv 2022年

作者： Aubry, Jean-Francois Bates, Oscar Boehm, Christian Pauly, Kim Butts Christensen, Douglas Cueto, Carlos Gélat, Pierre Guasch, Lluis Jaros, Jiri Jing, Yun Jones, Rebecca Li, Ningrui Marty, Patrick Montanaro, Hazael Neufeld, Esra Pichardo, Samuel Pinton, Gianmarco Pulkkinen, Aki Stanziola, Antonio Thielscher, Axel Treeby, Bradley Van't Wout, Elwin Physics for Medicine Paris INSERM U1273 ESPCI Paris PSL University CNRS UMR 8063 France Department of Bioengineering Imperial College London Exhibition Road LondonSW7 2AZ United Kingdom Institute of Geophysics ETH Zürich Sonneggstrasse 5 Zürich8092 Switzerland Department of Radiology Stanford University StanfordCA United States Department of Biomedical Engineering Department of Electrical and Computer Engineering University of Utah United States Department of Surgical Biotechnology Division of Surgery and Interventional Science University College London LondonNW3 2PF United Kingdom Earth Science and Engineering Department Imperial College London London United Kingdom Centre of Excellence IT4Innovations Faculty of Information Technology Brno University of Technology Bozetechova 2 Brno612 00 Czech Republic Graduate Program in Acoustics The Pennsylvania State University University Park PA16802 United States Joint Department of Biomedical Engineering University of North Carolina at Chapel Hill North Carolina State University NC United States Department of Electrical Engineering Stanford University StanfordCA United States Zurich Switzerland Laboratory for Acoustics / Noise control Empa Swiss Federal Laboratories for Materials Science and Technology Dubendorf Switzerland Zurich Switzerland Radiology and Clinical Neurosciences Departments Cumming School of Medicine University of Calgary Canada Department of Applied Physics University of Eastern Finland Kuopio70211 Finland Department of Medical Physics and Biomedical Engineering University College London Gower Street LondonWC1E 6BT United Kingdom Technical University of Denmark Denmark Danish Research Center for Magnetic Resonance Copenhagen University Hospital Hvidovre Denmark Institute for Mathematical and Computational Engineering School of Engineering and Faculty of Mathematics Pontificia Universidad Catolica de Chile Santiago Chile

Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow intercomparison between the different modeling tools and techniques used by the community, an international working group was convened to formulate a set of numerical benchmarks. Here, these benchmarks are presented, along with intercomparison results. Nine different benchmarks of increasing geometric complexity are defined. These include a single-layer planar bone immersed in water, a multi-layer bone, and a whole skull. Two transducer configurations are considered (a focused bowl and a plane piston), giving a total of 18 permutations of the benchmarks. Eleven different modeling tools are used to compute the benchmark results. The models span a wide range of numerical techniques, including the finite-difference time-domain method, angular-spectrum method, pseudospectral method, boundary-element method, and spectral-element method. Good agreement is found between the models, particularly for the position, size, and magnitude of the acoustic focus within the skull. When comparing results for each model with every other model in a cross comparison, the median values for each benchmark for the difference in focal pressure and position are less than 10% and 1 mm, respectively. The benchmark definitions, model results, and intercomparison codes are freely available to facilitate further comparisons. Copyright © 2022, The Authors. All rights reserved.

关键词： Bone

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Nanoscale probing of image-potential states and electron transfer doping in borophene polymorphs

arXiv

引用

arXiv 2020年

作者： Liu, Xiaolong Wang, Luqing Yakobson, Boris I. Hersam, Mark C. Applied Physics Graduate Program Northwestern University EvanstonIL60208 United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Department of Chemistry Rice University HoustonTX77005 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of Chemistry Northwestern University EvanstonIL60208 United States Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States

Using field-emission resonance spectroscopy with an ultrahigh vacuum scanning tunneling microscope, we reveal Stark-shifted image-potential states of the v1/6 and v1/5 borophene polymorphs on Ag(111) with long lifetimes, suggesting high borophene lattice and interface quality. These image-potential states allow the local work function and interfacial charge transfer of borophene to be probed at the nanoscale and test the widely employed self-doping model of borophene. Supported by apparent barrier height measurements and density functional theory calculations, electron transfer doping occurs for both borophene phases from the Ag(111) substrate. In contradiction with the self-doping model, a higher electron transfer doping level occurs for denser v1/6 borophene compared to v1/5 borophene, thus revealing the importance of substrate effects on borophene electron transfer. Copyright © 2020, The Authors. All rights reserved.

关键词： Electron transitions

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Toward Quantification and Visualization of Active Stress Waves for Myocardial Biomechanical Function Assessment

Toward Quantification and Visualization of Active Stress Wav...

引用

2019 Computing in Cardiology, CinC 2019

作者： Otani, Niels F. Linte, Cristian A. Dang, Dylan Beam, Christopher Mohammadi, Fariba Wentz, Brian Kamrul Hasan, S.M. Shontz, Suzanne M. Schwarz, Karl Q. Thomas, Sabu Rochester Institute of Technology School of Mathematical Sciences RochesterNY United States Mechanical Engineering University of Kansas LawrenceKS United States Bioengineering Graduate Program University of Kansas LawrenceKS United States Center for Imaging Science Rochester Institute of Technology RochesterNY United States Electrical Engineering and Computer Science University of Kansas LawrenceKS United States Division of Cardiology University of Rochester Medical Center RochesterNY United States RochesterNY14467 United States

ISBN: (纸本)9781728169361

Estimating and visualizing myocardial active stress wave patterns is crucial to understanding the mechanical activity of the heart and provides a potential non-invasive method to assess myocardial function. These patterns can be reconstructed by analyzing 2D and/or 3D tissue displacement data acquired using medical imaging. Here we describe an application that utilizes a 3D finite element formulation to reconstruct active stress from displacement data. As a proof of concept, a simple cubic mesh was used to represent a myocardial tissue "sample" consisting of a 10 x 10 x 10 lattice of nodes featuring different fiber directions that rotate with depth, mimicking cardiac transverse isotropy. In the forward model, tissue deformation was generated using a test wave with active stresses that mimic the myocardial contractile forces. The generated deformation field was used as input to an inverse model designed to reconstruct the original active stress distribution. We numerically simulated malfunctioning tissue regions (experiencing limited contractility and hence active stress) within the healthy tissue. We also assessed model sensitivity by adding noise to the deformation field generated using the forward model. The difference image between the original and reconstructed active stress distribution suggests that the model accurately estimates active stress from tissue deformation data with a high signal-to-noise ratio. © 2019 Creative Commons.

关键词： Medical imaging

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Anharmonicity and Universal Response of Linear Carbon Chain Mechanical Properties under Hydrostatic Pressure

引用

Physical Review Letters 2020年第10期125卷 105501-105501页

作者： Keshav Sharma Nathalia L. Costa Yoong Ahm Kim Hiroyuki Muramatsu Newton M. Barbosa Neto Luiz G. P. Martins Jing Kong Alexandre Rocha Paschoal Paulo T. Araujo Department of Physics and Astronomy University of Alabama Tuscaloosa Alabama 35487 USA Department of Physics Federal University of Ceara 60455-760 Fortaleza Ceara Brazil Department of Polymer Engineering School of Polymer Science and Engineering and Alan G. MacDiarmid Energy Research Institute Chonnam National University 77 Yongbong-ro Buk-gu Gwangju 61186 Republic of Korea Research Institute for Supra-Materials Shinshu University 4-17-1 Wakasato Nagano Japan Institute of Natural Sciences Graduate Program in Physics Federal University of Para 66075-110 Belem PA Brazil Department of Physics Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA

Isolated linear carbon chains (LCCs) encapsulated by multiwalled carbon nanotubes are studied under hydrostatic pressure (P) via resonance Raman scattering. The LCCs’ spectroscopic signature C band around 1850 cm−1 softens linearly with increasing P. A simple anharmonic force-constant model not only describes such softening but also shows that the LCCs’ Young’s modulus (E), Grüneisen parameter (γ), and strain (ϵ) follow universal P−1 and P2 laws, respectively. In particular, γ also presents a unified behavior for all LCCs. To the best of our knowledge, these are the first results reported on such isolated systems and the first work to explore universal P-dependent responses for LCCs’ E, ϵ, and γ.

关键词： Anharmonic lattice dynamics Compressive strength Elasticity Mechanical & acoustical properties Pressure effects Stress 1-dimensional systems Lattice models in condensed matter Pressure techniques Raman spectroscopy

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Broadband delay lines and nonreciprocal resonances in unidirectional waveguides

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Physical Review B 2019年第2期100卷 020303(R)-020303(R)页

作者： Sander A. Mann Dimitrios L. Sounas Andrea Alù Photonics Initiative Advanced Science Research Center City University of New York New York 10031 USA Department of Electrical and Computer Engineering The University of Texas at Austin Austin Texas 78712 USA Department of Electrical and Computer Engineering Wayne State University Detroit Michigan 48202 USA Physics Program Graduate Center City University of New York New York 10016 USA Department of Electrical Engineering City College of The City University of New York New York 10031 USA

Slow-light waveguides play an important role in optical pulse delay lines, but are practically limited by disorder-induced attenuation. Topological edge states, unidirectional and robust against disorder, have been proposed as a way to address this issue. Here, we study the transmission phase and pulse propagation dynamics through unidirectional systems in the presence of strong discontinuities. We first investigate a magnetically biased slow-light channel, demonstrating broadband pulse delays in small footprints. We uncover a nonreciprocal etalonlike resonance, sustained by propagating forward and evanescent backward modes, affecting pulse propagation and delay. We then show the existence of these features in topologically protected edge states, highlighting their universality. These exotic resonances provide a new degree of freedom in unidirectional waveguides to engineer their response, and they may therefore prove highly useful in various nanophotonic applications.

关键词： Plasmonics Topological effects in photonic systems Topological insulators Topological materials Waveguides Lorentz symmetry

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