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The AiiDA-KKR plugin and its application to highthroughput impurity embedding into a topological insulator

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npj Computational Materials 2021年第1期7卷 108-116页

作者： philipp Rüßmann Fabian Bertoldoand Stefan Blügel Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum Jülich and JARAD-52425 JülichGermany

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of highthroughput ***,Pizzi et *** the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a *** present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function *** capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator *** results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of *** includes the study of spin moments,the impurity’s tendency to form in-gap states or its effect on the charge doping of the *** properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

关键词： method topological embedding

A multi-layered policy generation and management engine for semantic policy mapping in clouds

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Digital Communications and Networks 2020年第1期6卷 38-50页

作者： Faraz Fatemi Moghaddam philipp Wieder Ramin Yahyapour Gesellschaft für wissenschaftliche Datenverarbeitung mbH Gottingen(GWDG) Germany Institute of Informatics Georg-August-UniversitatGottingenGermany

The long awaited cloud computing concept is a reality now due to the transformation of computer ***,security challenges have become the biggest obstacles for the advancement of this emerging technology.A well-established policy framework is defined in this paper to generate security policies which are compliant to requirements and ***,a federated policy management schema is introduced based on the policy definition framework and a multi-level policy application to create and manage virtual clusters with identical or common security *** proposed model consists in the design of a well-established ontology according to security mechanisms,a procedure which classifies nodes with common policies into virtual clusters,a policy engine to enhance the process of mapping requests to a specific node as well as an associated cluster and matchmaker engine to eliminate inessential mapping *** suggested model has been evaluated according to performance and security parameters to prove the efficiency and reliability of this multilayered engine in cloud computing environments during policy definition,application and mapping procedures.

关键词： Cloud computing Security Security management Policy management Access control Policy mapping

Tribological performance and microstructural evolution ofα-brass alloys as a function of zinc concentration

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Friction 2020年第6期8卷 1117-1136页

作者： Zhilong LIU philipp MESSER-HANNEMANN Stephan LAUBE Christian GREINER Institute for Applied Materials(IAM) Karlsruhe Institute of Technology(KIT)Karlsruhe 76131Germany KIT IAM-CMS MikroTribologie CentrumμTC Karlsruhe 76131Germany

Tailoring a material's properties for low friction and little wear in a strategic fashion is a long-standing goal of materials *** deformation plays a major role when metals are employed in a sliding contact;therefore,the effects of stacking fault energy and mode of dislocation glide need to be ***,we investigated how a decrease in the stacking fault energy affects friction,wear,and the ensuing sub-surface microstructure *** samples with increasing zinc concentrations of 5,15,and 36 wt%were tested in non-lubricated sphere-on-plate contacts with a reciprocating linear tribometer against Si3N4 *** the sliding distance from 0.5(single trace)to 5,000 reciprocating cycles covered different stages in the lifetime of a sliding *** the results among the three alloys revealed a profound effect of the zinc concentration on the tribological ***15 and CuZn36 showed similar friction and wear results,whereas CuZn5 had a roughly 60%higher friction coefficient(COF)than the other two ***15 and CuZn36 had a much smaller wear rate than *** dislocation motion in CuZn5 and CuZn15 allowed for dislocation self-organization into a horizontal line about 150 nm beneath the contact after a single trace of the *** feature was absent in CuZn36 where owing to planar dislocation slip band-like features under a 45°angle to the surface were *** results hold the promise to help guide the future development of alloys tailored for specific tribological applications.

关键词： brass tribology sliding contact microstructure stacking fault energy electron microscopy

Elucidating the dynamics of polymer transport through nanopores using asymmetric salt concentrations

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Nano Research 2022年第11期15卷 9943-9953页

作者： Martin Charron Lucas philipp Liqun He Vincent Tabard-Cossa Department of Physics University of OttawaOttawaON K1N 6N5Canada

While notable progress has been made in recent years both experimentally and theoretically in understanding the highly complex dynamics of polymer capture and transport through nanopores,there remains significant disagreement between experimental observation and theoretical prediction that needs to be *** salt concentrations,where the concentrations of ions on each side of the membrane are different,can be used to enhance capture rates and prolong translocation times of electrophoretically driven polymers translocating through a nanopore from the low salt concentration reservoir,which are both attractive features for single-molecule ***,since asymmetric salt concentrations affect the electrophoretic pull inside and outside the pore differently,it also offers a useful control parameter to elucidate the otherwise inseparable physics of the capture and translocation *** this work,we attempt to paint a complete picture of the dynamics of polymer capture and translocation in both symmetric and asymmetric salt concentration conditions by reporting the dependence of multiple translocation metrics on voltage,polymer length,and salt concentration *** asymmetric salt concentration conditions,we experimentally observe the predictions of tension propagation theory,and infer the significant impact of the electric field outside the pore in capturing polymers and in altering polymer conformations prior to translocation.

关键词： nanopore DNA translocation salt gradient tension propagation polymer transport

Identification of the Exchange Coefficient from Indirect Data for a Coupled Continuum Pipe-Flow Model

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Chinese Annals of Mathematics,Series B 2014年第3期35卷 483-500页

作者： Xinming WU philipp KGLER Shuai LU School of Mathematical Sciences Fudan University Institute for Applied Mathematics and Statistics University of Hohenheim Johann Radon Institute for Computational and Applied Mathematics (RICAM) Corresponding author. School of Mathematical Sciences Fudan University

Calibration and identification of the exchange effect between the karst aquifers and the underlying conduit network are important issues in order to gain a better understanding of these hydraulic systems. Based on a coupled continuum pipe-flow(CCPF for short) model describing flows in karst aquifers, this paper is devoted to the identification of an exchange rate function, which models the hydraulic interaction between the fissured volume(matrix) and the conduit, from the Neumann boundary data, i.e., matrix/conduit seepage velocity. The authors formulate this parameter identification problem as a nonlinear operator equation and prove the compactness of the forward mapping. The stable approximate solution is obtained by two classic iterative regularization methods, namely,the Landweber iteration and Levenberg-Marquardt method. Numerical examples on noisefree and noisy data shed light on the appropriateness of the proposed approaches.

关键词： CCPF model Landweber iteration Levenberg-Marquardt method

Viscoelasticity and shear resistance at the aggregate scale of structured and organic carbon-free Chernozems

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Pedosphere 2023年第5期33卷 754-764页

作者： Christoph HAAS Rainer HORN philipp SAGGAU Rainer DUTTMANN Institute for Plant Nutrition and Soil Science University of KielKiel 24118Germany Department of Geography Division of Landscape Ecology and Geoinformation SciencesUniversity of KielKiel 24118Germany

Soil rheology characterises the flow behaviour of soils at the particle-particle to aggregate *** sweep tests(ASTs)are often the method of choice for parameterizing soil flow properties,such as the shear strain values at the end of the linear viscoelastic range(i.e.,the deformation is mainly elastic)and at the yield point(i.e.,elastic equals plastic deformation).Samples from seven soil profiles and five soil depths of Chernozems,collected in the Maidanetske study area,close to Uman City of Ukraine,were analysed to evaluate the effect of soil organic carbon(SOC)on the parameters related to soil microstructural stability derived from *** organic carbon was removed with H_(2)O_(2)to determine the soil texture-dependent values of soil rheological properties,which were compared to the values determined for samples with intact water-stable *** shear resistance-related parameters increased for aggregated soil samples compared to SOC-free soil samples,indicating an increase in soil stability due to *** contrast,the values of the overall viscoelasticity and the shear strain were reduced for aggregated soil samples,indicating decreased soil *** functions were applied to predict the shear strain-dependent loss and storage moduli and shear stress values as a function of SOC *** particles(630–2000μm)and volumetric water content improved the *** conclude that increased SOC content,through the gluing and cementing effects of SOC and altered aggregate shapes compared to SOC-free soil materials,contributes to higher microstructural ***,the increased water content in the SOC-containing soil samples reversed soil strengthening *** was due to the fact that a more rapid increase in positive water pressure under shear stress weakened the samples and the spherical aggregates began to rotate more easily,thus loosing energy,when compared to platy particles of the SOC-free soil materials.

关键词： aggregation rheology shear strain shear stress soil organic carbon depletion soil stability

On the calibration of rotational augmentation models for wind turbine load estimation by means of CFD simulations

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Acta Mechanica Sinica 2020年第2期36卷 306-319页

作者： Belen Soledad Burgos Tafur Elia Daniele Bernhard Stoevesandt philipp Thomas Fraunhofer IWES Am Seedeich 4527572 BremerhavenGermany Flensburg University of Applied Sciences Wind Energy Technology InstituteNordstraße224943 FlensburgGermany

In this work the improved version of an engineering model which accounts for rotational augmentation effects by means of computational fluid dynamics(CFD)calibration is explored and *** on an analysis of the NREL Phase VI wind turbine,the novel modeling is presented,which uses as base line the formulation proposed by Chaviaropoulos and *** model is calibrated based on CFD simulations using *** corresponding correction of the two dimensional polars is straightforward implemented within MoWiT,an in-house software for load *** novel formulation results in improved lift and drag coefficients prediction in all considered cases,reducing the deviation with respect to the rotating CFD cases down to few *** optimal configuration including the correction for tip effects of Shen shows better agreements at the very tip of the *** the range of applicability for large wind turbine rotor blades based on a virtual 10MW rotor model is discussed.

关键词： calculation. rotational correction

Energy Disaggregation of Industrial Machinery Utilizing Artificial Neural Networks for Non-intrusive Load Monitoring

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Energy and AI

Energy and AI 2024年第3期17卷 342-356页

作者： philipp Pelger Johannes Steinleitner Alexander Sauer Fraunhofer Institute for Manufacturing Engineering and Automation IPA Stuttgart 70569Germany Institute for Energy Efficiency in Production(EEP) University of StuttgartStuttgart 70569Germany

This paper explores the application of non-intrusive load monitoring techniques in the industrial sector for disaggregating the energy consumption of machinery in manufacturing processes. With an increasing focus on energy efficiency and decarbonization measures, achieving energy transparency in production becomes crucial. Utilizing non-intrusive load monitoring, energy data analysis and processing can provide valuable insights for informed decision-making on energy efficiency improvements and emission reductions. While non-intrusive load monitoring has been extensively researched in the building and residential sectors, the application in the industrial manufacturing domain needs to be further explored. This paper addresses this research gap by adapting established non-intrusive load monitoring techniques to an industrial dataset. By employing artificial neural networks for energy disaggregation, the determination of energy consumption of industrial machinery is made possible. Therefore, a generally applicable cross-energy carrier method to disaggregate the energy consumption of machinery in manufacturing processes is developed using a design science research approach and validated through a practical case study utilizing a compressed air demonstrator. The results show that the utilization of artificial neural networks is well-suited for energy disaggregation of industrial data, effectively identifying on and off states, multi-level states and continuously variable states. Non-intrusive load monitoring should be further considered in the research of emerging artificial intelligence technologies in energy consumption evaluation. It can be a viable alternative for intrusive load monitoring and is a prerequisite to installing energy meters for every machine.

关键词： Non-intrusive load monitoring Energy transparency Energy consumption evaluation Industrial manufacturing Artificial neural networks

Hydroprocessing and Blending of a Biomass-Based DTG-Gasoline

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Energy Engineering 2022年第6期119卷 2169-2192页

作者： David Graf philipp Neuner Reinhard Rauch Department Fuel Technology(EBI-ceb) Karlsruhe Institute of Technology(KIT)Engler-Bunte-InstituteKarlsruhe76131Germany

The number of annually registered internal-combustion vehicles still exceeds electric-driven ones in most regions,e.g.,*** goals are disclosed with the European Green Deal,which calls for new technical approaches and greenhouse gas neutral transition *** bridging technologies are synthetic fuels for®the transportation sector,e.g.,using the bioliq process for a CO_(2)-neutral gasoline *** must meet the applicable national standards to be used in existing *** parameters can be variably adapted to their requirements by *** this work,we considered the upgrading of aromatic-rich DTG®gasoline from the bioliq *** heavy gasoline was therefore separated from the light one by *** investigated how to selectively modify the petrochemical parameters of the heavy gasoline,especially the boiling characteristics,to make the product suitable as a high-quality blending *** commercially available Pt/zeolite catalysts were tested over a wide range of temperature and space *** achieved high gasoline yields,while the content of light end compounds up to a boiling temperature of 150°C could be increased *** contrast to the high naphthenic content of the gasoline,the obtained octane numbers were *** the Motor Octane Number turned out unexpectedly high and showed a dependency on the isomerization of the naphthenic *** blending the upgraded heavy gasoline with the previously separated light gasoline,we could finally show that hydroprocessing is suitable for adjusting petrochemical *** aromatic concentration was 37.5%lower than that in the original raw gasoline,while the boiling characteristics improved ***,the final boiling point was 82°C lower,which is beneficial for the emission behavior.

关键词： Synthetic fuels upgrading durene dimethyl ether to gasoline refinery