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Angular-Momentum-Dependent Orbital-Free Density Functional Theory

physical Review Letters 2013年第6期111卷 066402-066402页

作者： Youqi Ke Florian Libisch Junchao Xia Lin-Wang Wang Emily A. Carter Department of Mechanical and Aerospace Engineering Program in Applied and Computational Mathematics and Andlinger Center for Energy and the Environment Princeton University Princeton New Jersey 08544 USA Material Science Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA

Orbital-free (OF) density functional theory (DFT) directly solves for the electron density rather than the wave function of many electron systems, greatly simplifying and enabling large scale first principles simulations. However, the required approximate noninteracting kinetic energy density functionals and local electron-ion pseudopotentials severely restrict the general applicability of conventional OFDFT. Here, we present a new generation of OFDFT called angular-momentum-dependent (AMD)-OFDFT to harness the accuracy of Kohn-Sham DFT and the simplicity of OFDFT. The angular momenta of electrons are explicitly introduced within atom-centered spheres so that the important ionic core region can be accurately described. In addition to conventional OF total energy functionals, we introduce a crucial nonlocal energy term with a set of AMD energies to correct errors due to the kinetic energy density functional and the local pseudopotential. We find that our AMD-OFDFT formalism offers substantial improvements over conventional OFDFT, as we show for various properties of the transition metal titanium.

关键词： DENSITY functional theory ELECTRON density KINETIC energy PSEUDOPOTENTIAL method TRANSITION metal compounds ELECTRON-ion collisions

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Optimization of a z-source DC circuit breaker

Optimization of a z-source DC circuit breaker

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IEEE Electric Ship Technologies Symposium, ESTS

作者： P. Prempraneerach M. G. Angle J. L. Kirtley G. E. Karniadakis C. Chryssostomidis Mechanical Engineering Department Rajamangala University of Technology Thunyaburi Pathumthani Thailand Electrical Engineering and Computer Science Department Research Laboratory for Electronics MIT Cambridge MA USA Division of Applied Mathematics Brown University Providence RI USA Department of Mechanical Engineering MIT MIT Sea Grant College Program Cambridge MA USA

DC faults may cause severe disruptions in continuity of service to vital loads in a shipboard integrated power system, hence detection, isolation, and protection against such faults must be incorporated in both medium-voltage DC (MVDC) and low-voltage DC (LVDC) systems. Here we consider the effectiveness of existing z-source breakers and propose several new designs more appropriate for fault detection in MVDC and LVDC systems. In particular, we perform an optimization study that aims to minimize dissipation and weight and we identify the key parameters for use in MVDC and LVDC systems. Preliminary verification and validation studies are also included.

关键词： Circuit faults Thyristors Switches Circuit breakers Capacitors Fault currents Optimization

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Chapter green nanotechnology: Development of nanomaterials for environmental and energy applications

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ACS Symposium Series 2013年 1124卷 201-229页

作者： Han, Changseok Andersen, Joel Pillai, Suresh C. Fagan, Rachel Falaras, Polycarpos Byrne, J. Anthony Dunlop, Patrick S.M. Choi, Hyeok Jiang, Wenjun O'Shea, Kevin Dionysiou, Dionysios D. Environmental Engineering and Science Program University of Cincinnati Cincinnati OH 45221-0012 United States FOCAS Institute Dublin Institute of Technology Kevin St. Dublin 8 Ireland Division of Physical Chemistry Institute of Advanced Materials Physicochemical Processes Nanotechnology and Microsystems National Center for Scientific Research Demokritos 15310 Aghia Parakevi Attikis Athens Greece Nanotechnology and Integrated BioEngineering Centre School of Engineering University of Ulster Northern-Ireland BT37 0QB United Kingdom Department of Civil Engineering University of Texas at Arlington Arlington TX 76019-0308 United States Department of Chemistry and Biochemistry Florida International University University Park Miami FL 33199 United States Nireas-International Water Research Centre University of Cyprus 20537 Nicosia Cyprus

ISBN: (纸本)9780841227842

This book chapter discusses the syntheses of various nanomaterials, for green nanotechnology applications in detail. Special attention is given to the development of emerging areas, such as environmental as well as energy materials. Various approaches for preparing nanostructured photocatalysts, such as titanium dioxide, zinc oxide, iron oxide, and metal sulfides, different conventional methods and novel methods, including sol-gel methods, hydrothermal methods, microwave-assisted methods and sonochemical methods are introduced. The use of nanomaterials as photocatalysts, supporting materials for solar cells, and disinfectants is reported for environmental remediation and energy applications. Advanced applications of nanomaterials for water detoxification, air purification, and the inactivation of pathogenic microorganisms in water as well as dye-sensitized solar cells is also discussed. The enhancement of selectivity of photocatalysis, especially TiO2 systems, for the destruction of target contaminants in water is comprehensively presented. Finally, the role of reactive oxygen species (ROS), such as hydroxyl radical (•OH), superoxide anion radical (O2•-), singlet oxygen (1O2) and hydrogen peroxide (H2O2), in semiconductor photocatalysis is introduced and various experimental techniques to detect ROS are also discussed. © 2013 American Chemical Society.

关键词： Nanostructured materials

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Digital holographic otoscope for measurements of the human tympanic membrane in-vivo

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2012 Annual Conference on Experimental and Applied Mechanics

作者： Dobrev, I. Harrington, E.J. Cheng, T. Furlong, C. Rosowski, J.J. Mechanical Engineering Department NanoEngineering Science and Technology - NEST Worcester Polytechnic Institute 100 Institute Road Worcester MA 01609 United States Eaton-Peabody Lab. Massachusetts Eye and Ear Infirmary 243 Charles Street Boston MA United States Speech and Hearing Bioscience and Technology Program MIT-Harvard Division of Health Sciences and Technology Cambridge MA United States

ISBN: (纸本)9781461442349

We are developing an advanced computer-controlled digital optoelectronic holographic system (DOEHS) with the ability to measure both shape and acoustically induced deformations of the tympanic membrane of several species, including humans. The DOEHS is to be deployed for use in the clinic. The clinical environment presents numerous challenges such as disturbances due to patient's heartbeat, breathing, patient's tremor as well as environmentally induced mechanical vibrations of several orders of magnitude larger (1-10 Hz, 0.1-10 μm) than the nanometer measuring resolution of the system. Design and optimization of the system for clinical use includes the development of a mechatronic otoscope positioner (MOP) system that allows for the interferometric otoscope head (OH) to be easily positioned near a patient's ear by an examiner and autonomously maintain mechanical stability during the duration of holographic measurements. In addition, we are also developing and implementing various acquisition strategies and algorithms for minimization of measurement disturbances in clinical conditions. The deployment and use of the MOP in a clinical environment allows for a large versatility of measurements while providing a wide range of completely new type of information regarding the properties of the TM and the state of a patients' hearing. The system will greatly help improve the quality of the treatments applied to the human middle-ear. ©The Society for Experimental Mechanics, Inc. 2013.

关键词： mechanical stability

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Transformation optics based lift for large view-angle, phase-undisturbed optical imaging

Transformation optics based lift for large view-angle, phase...

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JSAP-OSA Joint Symposia, JSAP 2013

作者： Chu, Chia-Wei Tsai, Jui Chang Chen, Zhi Duan, Yu-Bo Han, Tiancheng Qiu, Cheng Wei Barbastathis, George Zhang, Baile Luo, Yuan Center of Optoelectronic Biomedicine National Taiwan University college of Medicine Taipei Taiwan Molecular Imaging Center National Taiwan University Taipei Taiwan Centre Singapore National University of Singapore Singapore School of Physical Science and Technology Southwest University Chongqing 400715 China Department of Electrical and Computer Engineering National University of Singapore 119620 Singapore Department of Mechanical Engineering Massachusetts Institute of Technology Cambridge MA 02139 United States Division of Physics and Applied Physics Nanyang Technological University 637371 Singapore Centre for Disruptive Photonic Technologies Nanyang Technological University 637371 Singapore

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Interior analysis of impulse noise from weapons in a perspective on damage risk using the alternative image theory

Interior analysis of impulse noise from weapons in a perspec...

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19th AIAA/CEAS Aeroacoustics Conference

作者： Kong, Byunghak Jung, Sung-Soo Son, Eunkuk Lee, Soogab Song, Kee Hyeok Seoul National University School of Mechanical and Aerospace Engineering #311-105 1 Gwanak-ro Gwanak-gu. Seoul 151-742 Korea Republic of Korea Research Institute of Standards and Science Division of Physical Metrology 267 Gajeong-ro Yuseong-gu. Daejeon 305-340 Korea Republic of Seoul National University Institute of Advanced Aerospace Technology School of Mechanical and Aerospace Engineering #311-105 1 Gwanak-ro Gwanak-gu Seoul 151-742 Korea Republic of Agency for Defense Development Advanced Propulsion Technology Center 106 Bugyuseong-daero 488 beon-gil Yuseong-gu Daejeon 305-152 Korea Republic of

ISBN: (纸本)9781624102134

Blast waves generated from the muzzles of various weapons might have significant effects on the operators' body, such as hearing loss. If the weapon is operated in a room, these effects are recognized as being more severe. MIL-STD-1474D, a damage risk criterion that considers the peak sound pressure level and B-duration time and is recommended by the US Department of Defense, is widely used because of its simplicity. This study introduces a numerical model of damage risk assessment based on the alternative image theory and discrete wavefront method. The alternative theory is a technique for predicting the effect of reflected waves using the image space concept, and the wavefront method is a propagation model based on the blast waveform. Sound pressure distributions inside an enclosed space and signals at specific positions were obtained using the model. Although the estimated results differ slightly from the measured ones, the waves reflected from the enclosing boundaries were effectively captured with good agreement, as expected.

关键词： Wavefronts

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Ergodic capacity of cognitive radio under imperfect channel-state information

Ergodic capacity of cognitive radio under imperfect channel-...

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作者： Rezki, Zouheir Alouini, Mohamed-Slim Electrical Engineering Program Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia

A spectrum-sharing communication system where the secondary user is aware of the instantaneous channel-state information (CSI) of the secondary link but knows only the statistics and an estimated version of the secondary transmitter-primary receiver link is investigated. The optimum power profile and the ergodic capacity of the secondary link are derived for general fading channels [with a continuous probability density function (pdf)] under the average and peak transmit power constraints and with respect to the following two different interference constraints: 1) an interference outage constraint and 2) a signal-to-interference outage constraint. When applied to Rayleigh fading channels, our results show, for example, that the interference constraint is harmful at the high-power regime, because the capacity does not increase with the power, whereas at the low-power regime, it has a marginal impact and no-interference performance, which corresponds to the ergodic capacity under average or peak transmit power constraint in the absence of the primary user, may be achieved. © 2012 IEEE.

关键词： Outages

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Proceedings of the Frontiers of Retrovirology Conference 2016

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Retrovirology 2016年第1期13卷 1-40页

作者： Irena Zurnic Sylvia Hütter Nicole Stanke Tobias Kern Fabian Lindel Gesche Gerresheim Martin Hamann Erik Müllers Dirk Lindemann Ute Lehmann Juliane Reh Paul Lesbats Peter Cherepanov Melanie Mann Erik Serrao Alan Engelman Claire Da Silva Santos Kevin Tartour Andrea Cimarelli Rya Burdick Jianbo Chen Jaya Sastri Wei-Shau Hu Vinay Pathak Oliver T. Keppler Patrícia de Sousa-Pereira Hanna-Mari Baldauf Marcel Stern Karine Pradeau Sylvia Eiler Nicolas Levy Marc Ruff Sarah Lennon Sarah Cianferani Stéphane Emiliani Vincent Parissi Sylvie Rato Miguel Munoz Angela Ciuffi Antonio Rausell Amalio Telenti Alexander Zhyvoloup Ian Anderson Chen- Hsuin Lee Ariberto Fassati Anat Melamed Delphine Planas Petronela Ancuta Yuwei Zhang Huicheng Chen Annie Bernier Annie Gosselin Janos Kriston-Vizi Robin Ketteler Andy Merritt Charles Bangham Jocelyn Turpin Anthony Rodari Benoit Van Driessche Mathilde Galais Nadége Delacourt Sylvain Fauquenoy Caroline Vanhulle Anna Kula Carine Van Lint Ernst J. Wolvetang Arsène Burny Olivier Rohr Thijs van Montfort Renee van der Sluis Ben Berkhout Dave Speijer Gang Wang Na Zhao Atze T. Das Mirte Scherpenisse Bo Meng Andrzej Rutkowski Lars Dölken Andrew Lever Neil Berry Claire Ham Neil Almond Hoi Ping Mok Nicholas Norton Axel Fun Jack Hirst Mark Wills Chris Hellmund Harriet Groom Thomas Schuster Benedikt Asbach Ralf Wagner Christine Gross Martina Kalmer Andrea K. Thoma-Kress Norbert Donhauser Sebastian Millen Sandra M. Müller-Schmucker Veit Wiesmann Thomas Wittenberg Jan Gettemans Minghua Li Shan-Lu Liu Eric O. Freed Janis Müller Jan Münch Simone Joas Clement Wesley Gnanadurai Edina Lump Christina M. Stürzel Daniel Sauter Frank Kirchhoff Katharina Mack Kathrin Starz Christina Stürzel Xaver Sewald Nasim Motamedi Pradeep Uchil Ruoxi Pi Christin Herrmann Walther Mothes Mark Ladinsky Pamela Bjorkman Jagadish Beloor Priti Kumar Thomas Murooka Thorsten Mempel Michael Brehm Dale Greiner Erica Parrish Nicholas F. Parrish Beatrice H. Hahn Frederic Bibollet-Ruche Ulrike Sauermann Katharina Töpfer Tina Schultheiss Chris Molecular Virology and Gene Therapy Molecular Medicine Leuven Belgium Molecular Virology Technical University Dresden Dresden Germany Center for Regenerative Therapies Dresden Dresden Germany Potsdam University Potsdam Germany The Francis Crick Institute London Great Britain Institute of Clinical and Molecular Virology Friedrich-Alexander-Universität Erlangen-Nuremberg Erlangen Germany Dana Farber Cancer Institute Boston MA United States CIRI Lyon France National Cancer Institute Frederick MD United States Virology Max von Pettenkofer-Institut LMU Munich Munich Germany Institute of Medical Virology University of Frankfurt Frankfurt a. M. Germany German Center for Infection Research Munich Germany Institute of Medical Virology University Hospital Frankfurt Frankfurt a. M. Germany CIBIO/InBIO University of Porto Vairão Portugal Faculty of Sciences University of Porto Porto Portugal Virology Max von Pettenkofer Institute LMU Munich Germany Institute for Medical Virology Frankfurt a. M. Germany Integrative structural Biology IGBMC Illkirch France Institut Pluridisciplinaire Hubert Curien Strasbourg France Institut Cochin Paris France CNRS UMR5234 MFP Lab Bordeaux France Associated International Laboratory (LIA) Microbiology and Immunology CNRS/Université de Bordeaux/Heinrich Pette Institute-Leibniz Institute for Experimental Virology Bordeaux/Hamburg France Institute of Microbiology University Hospital Center and University of Lausanne Lausanne Switzerland Imagine Institute Paris Descartes University Paris France J. Craig Venter Institute La Jolla CA United States Infection University College London London Great Britain Medicine Imperial College London Great Britain Microbiology & Infection University of Montreal Montreal Great Britain CRCHUM Montreal Canada University College London LMCB London Great Britain MRC Technology Centre for Therapeutic Discovery London Great Britain Section of Virology Department of Medicine Imperial Co

Oral presentationsSession 1: Entry & uncoatingO1 Host cell polo-like kinases (PLKs) promote early prototype foamy virus (PFV) replicationIrena Zurnic, Sylvia Hütter, Ute Lehmann, Nicole Stanke, Juliane Re... 详细信息

Oral presentations

Session 1: Entry & uncoating

O1 Host cell polo-like kinases (PLKs) promote early prototype foamy virus (PFV) replication

Irena Zurnic, Sylvia Hütter, Ute Lehmann, Nicole Stanke, Juliane Reh, Tobias Kern, Fabian Lindel, Gesche Gerresheim, Martin Hamann, Erik Müllers, Paul Lesbats, Peter Cherepanov, Erik Serrao, Alan Engelman, Dirk Lindemann

O2 A novel entry/uncoating assay reveals the presence of at least two species of viral capsids during synchronized HIV-1 infection

Claire Da Silva Santos, Kevin Tartour, Andrea Cimarelli

O3 Dynamics of nuclear envelope association and nuclear import of HIV-1 complexes

Rya Burdick, Jianbo Chen, Jaya Sastri, Wei-Shau Hu, Vinay Pathak

O4 Human papillomavirus protein E4 potently enhances the susceptibility to HIV infection

Oliver T. Keppler

Session 2: Reverse transcription & integration

O5 Structure and function of HIV-1 integrase post translational modifications

Karine Pradeau, Sylvia Eiler, Nicolas Levy, Sarah Lennon, Sarah Cianferani, Stéphane Emiliani, Marc Ruff

O6 Regulation of retroviral integration by RNA polymerase II associated factors and chromatin structure

Vincent Parissi

Session 3: Transcription and latency

O7 A novel single-cell analysis pipeline to identify specific biomarkers of HIV permissiveness

Sylvie Rato, Antonio Rausell, Miguel Munoz, Amalio Telenti, Angela Ciuffi

O8 A capsid-dependent integration program linking T cell activation to HIV-1 gene expression

Alexander Zhyvoloup, Anat Melamed, Ian Anderson, Delphine Planas, Janos Kriston-Vizi, Robin Ketteler, Chen-Hsuin Lee, Andy Merritt, Petronela Ancuta, Charles Bangham, Ariberto Fassati

O9 Characterisation of new RNA polymerase III and RNA polymerase II transcriptional promoters in the Bovine Leukemia Virus genome

Anthony Rodari, Benoit Van Driessche, Mathilde Galais, Nadége Delacourt, Sylv

关键词： Human Immunodeficiency Virus Infection Simian Immunodeficiency Virus Feline Immunodeficiency Virus Bovine Leukemia Virus Prototype Foamy Virus

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Organized by the working group on mass standards of the consultative committee for mass and related quantities (CCM)

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Metrologia 2014年第1A期51卷

作者： Becerra, Luis Omar Borys, Michael Chung, Jin Wan Davidson, Stuart Fuchs, Peter Jacques, Claude Jian, Wang Kubarych, Zeina J. Kumar, Anil Malengo, Andrea Fen, Kitty Medina, Nieves Meury, Paul-André Mizushima, Shigeki Picard, Alain Steyn, Ronél Zelenka, Zoltan Centro Nacional de Metrología Mass and density división Municipio El Marqués Querétaro Km 4.5 Carretera a los Cués 76246 Mexico Physikalisch-Technische Bundesanstalt 1.11 Bundesallee 100 BraunschweigD-38116 Germany Korea Research Institute of Standards and Science Centre for Mass and Related Quantities 267 Gajeong-ro Yuseong-gu Daejeon305-340 Korea Republic of National Physical Laboratory Engineering Measurement Division Hampton Road TeddingtonTW11 0LW United Kingdom Labor Masse Federal Institute of Metrology METAS Lindenweg 50 Bern-WabernCH-3003 Switzerland National Research Council of Canada 1200 Montréal Road M-36 OttawaONK1A 0R6 Canada National Institute of Metrology Mechanics and acoustics division No.18 Bei San Huan Dong Lu Chaoyang Dist Beijing100013 China Physical Measurement Laboratory Mass and Force group Quantum Measurement Division National Institute of Standards and Technology 100 Bureau Drive GaithersburgMD20899-8221 United States National Physical Laboratory Dr.K. S. Krishnan Road New Delhi110 012 India Istituto Nazionale di Ricerca Metrologica Strada delle Cacce 91 Torino10135 Italy National Measurement Institute Bradfield Road P.O. Box 264 West LindfieldNSW2070 Australia Centro Español de Metrología Calle del Alfar no 2 Tres Cantos-Madrid28760 Spain Département Masse-Volume-Masse Volumique-Viscosité Laboratoire National de Métrologie et D'Essais DMSI 25 avenue Albert Bartholomé Paris Cedex 1575724 France National Institute of Advanced Industrial Science and Technology Mechanical Metrology Division National Metrology Institute of Japan AIST Tsukuba Central 3 1-1-1 Umezono Tsukuba Ibaraki305-8563 Japan Bureau International des Poids et Mesures Pavillon de Breteuil Sèvres Cedex92312 France National Metrology Institute of South Africa Mass Density and Small Volume Laboratory CSIR Campus Meiring Naudé Road Brummeria Pretoria0002 South Africa Bundesamt für Eich- und Vermessungwesen Mass and related quantities Arltg

This report describes a key comparison of 1 kg stainless steel mass standards, CCM.M-K4, undertaken by the Consultative Committee for Mass and Related Quantities (CCM) Working Group on the Dissemination of the kilogram (WGD-kg). The ***4 comparison was launched during the 12th meeting of the CCM (2010). The aim of the present comparison is to verify the consistency of 1 kg stainless steel mass standards among members of the CCM. The previous CCM 1 kg stainless steel mass standards comparison was carried out in 1995-1997 as the CCM.M-K1 comparison. The Bureau International des Poids et Mesures (BIPM) was the pilot laboratory for this key comparison. There were sixteen participants in the CCM.M-K4 comparison, all are CCM members. The comparison was structured into four petals with two stainless steel travelling mass standards per petal. The measurements and the reported results were completed between one month and five months depending on the participants. One laboratory's results were found to be inconsistent with the other laboratories' results and one other laboratory gave a significant deviation from the key comparison reference value (KCRV). Both laboratories were contacted before preparation of this draft A, without disclosing the details of the deviations, to allow them to check and revise their values. The fourteen other participants were in agreement with each other and degrees of equivalence have been established. Finally, the mass values of the eight stainless steel travelling standards were determined in air by the NMIs with claimed standard uncertainties ranging from 0.007 mg to 0.021 mg. Degrees of equivalence have been established by using the Generalized Linear Least-Squares estimation (GLS) method. The result demonstrates the high quality of this comparison and that some participants are able to provide, for their mass calibration services, standard uncertainties of around ten micrograms. The good uniformity of world-wide mass dissemination since t

关键词： Stainless steel

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Frictional characteristics measurement of a ceramic aerostatic linear bearing 5

Frictional characteristics measurement of a ceramic aerostat...

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5th International Conference on Advanced Micro-Device engineering, AMDE 2013

作者： Kitabata, Kouki Iwashita, Hiroshi Takita, Akihiro Djamal, Mitra Pornsuwancharoen, Nithiroth Fujii, Yusaku Education Program of Electronics and Informatics Mathematics and Physics Graduate School of Science and Technology Gunma University 1-5-1 Tenjin-cho Kiryu Gunma376-8515 Japan Depatment of Electronics Graduate School of Engineering Gunma University 1-5-1 Tenjin-cho Kiryu Gunma376-8515 Japan Division of Mechanical Sience and Technology Graduate School of Tecnology Gunma University 1-5-1 Tenjin-cho Kiryu Gunma376-8515 Japan Theoretical High Energy Physics and Instrumentation Research Group Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesa 10 Bandung40132 Indonesia Department of Electrical Engineering Faculty of Industry and Technology Rajamangala University of Technology Isan Sakonnakon47160 Thailand

ISBN: (纸本)9783038354659

The resultant force acting on the moving part of the ceramic aerostatic linear bearing is measured highly accurately as the inertial force of the moving part of the bearing by means of the levitation mass method (LMM). The measurement results of the ceramic aerostatic linear bearing and metal aerostatic linear bearing of different mass are compared. The regression equation of the ceramic aerostatic linear bearing and metal aerostatic linear bearing are calculated. The ceramic linear bearing and metal linear bearing have extremely small frictional force.. © (2015) Trans Tech Publications, Switzerland.

关键词： Aerodynamics

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