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Efficient force field calculation in articulated multiscale molecular simulations

Mohammad Poursina、Kurt S. Anderson2011-12-01UPCommons institutional repository (Universitat Politècnica de Catalunya)

Multiscale simulations of molecular systems such as proteins, DNAs, and RNAs are implemented using models with different resolutions ranging from a fully atomistic model to coarse-grained molecules, up to a continuum level system descriptions. For such simulations, pairwise force calculation is a serious bottleneck wh…

Protein Structure and DynamicsNanopore and Nanochannel Transport StudiesMachine Learning in Materials Science

Synthesis, Characterization and Luminescence Studies of Lanthanide-2,5-Thiophenedicarboxyalate Frameworks

Quddus A. Nizami2011-12-01SUNY Digital Repository Support (State University of New York System)

Four novel three-dimensional lanthanide-thiophenedicarboxylate hybrid compounds, Tb4(C44S6O37) [Tb4(2,5-TDC) [1]; TDC= thiophenedicarboxylate]; space group P-1, a=12.8068(9) ? , b=14.5574(10) ? , c= 19.1276(12) ? , α= 106.660(2)̊, β= 105.621(2)̊, γ= 93.691(2)̊, V= 3251.21(4) ? 3 , Dy4(C46H43O32S6) [Dy4(2,5-TDC) [2]],…

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesOrganometallic Compounds Synthesis and Characterization

Detection of Defects on Cold Rolling Mill (CRM) Rolls with Ultrasonic and Eddy Current Flaw Dectors

Kashir Singh、Nikhil Mondal、R B Choudhary 等 10 位作者2011-12-01OpenAlex

The service induced defects in CRM rolls, due to them being subjected to complex mechanical & thermal stresses in cold rolling of steel strips or coils, if not removed completely during roll grinding, become primarily respo-nsible for roll spalling. The high instances of roll spalling lead to increased specific roll c…

Microstructure and Mechanical Properties of SteelsMetallurgy and Material FormingMetal Alloys Wear and Properties

Synthesis and characterization of phosphors doped with various rare earths

B. Subba Rao、Bhushan Kumar、K. V. R. Murthy2011-12-01OpenAlex

A blue emission powder phosphor , Sr2CeO4 was prepared using solid-state reaction technique. The powder fired at 1100C for 3 hours gave good luminescence yield. The emission peak of this phosphor is at 470 nm. To use this phosphor in a tricolor lamp effectively, studies have been carried out to see the effect of rare…

Luminescence Properties of Advanced MaterialsAmmonia Synthesis and Nitrogen Reduction

The 2nd International conference on aircraft structural design special issue

Alan Morris、Malcolm Nash、Jonathan E. Cooper 等 4 位作者2011-12-01The Aeronautical Journal

on 26-28 of October 2010.The event addressed the challenges facing the designers of the next generation aircraft that can be complex and have to operate under strict environmental rules and life-cycle cost and efficiency pressures.The conference attracted contributions that covered current research and thinking about…

Aviation Industry Analysis and TrendsStructural Engineering and Vibration AnalysisMaterial Properties and Applications

Použitie monoklonových protilátok v neurológii

Egon Kurča、Mária Cuninková2011-12-01Neurologie pro praxi

Monoklonove protilatky predstavuju v sucasnosti jeden z najvyssich stupňov farmakologickeho vývoja. Oproti minulým nazorom sa zda, že oblasťou ich uplatnenia nebude iba okruh autoimunitných ochoreni, ale ich skutocne klinicke použitie bude jednoznacne sirsie vratane napr. exponovanej nadorovej problematiky. Prehľadový…

Nanoparticle-Based Drug DeliveryComplement system in diseasesNeutropenia and Cancer Infections

Influence of an Anharmonicity and Electron–Phonon Interaction on a Frequency Spectrum of Crystals with the Hexagonal Close-Packed Lattice

S. P. Repets’kyy、V. S. Kharchenko、I. G. Vyshyvana2011-12-01Progress in Physics of Metals

In a given review, the description of the energy spectrum of electrons and the frequency spectrum of atomic vibrations of the crystal lattice are considered. The basic methods for investigation of influence of the anharmonicity effects on the physical properties of materials and a frequency spectrum of vibrations of t…

Acoustic Wave Resonator TechnologiesSolid-state spectroscopy and crystallographyMicrowave Dielectric Ceramics Synthesis

Estudo da tenacidade à fratura no aço ASTM A516 para vasos de pressão, envelhecido, aplicando ensaio de impacto Charpy

Ângela Cristina Zilio、Maria Izabel Martins Trindade2011-12-01OpenAlex

Vasos de pressao sao equipamentos essenciais para a industria de processo. Eles podem atuar desde o armazenamento como tambem no processamento de fluidos gasosos e liquidos. Sao equipamentos que possuem como requisito principal suportar pressoes elevadas. E esse mesmo requisito que preocupa a seguranca, pois falhas du…

Engineering and Material Science Research

A new crystal plasticity constitutive equation based on crystallographic misorientation theory

Hiroyuki KURAMAE、Yasunori Nakamura、Hidetoshi Sakamoto 等 5 位作者2011-12-01UPCommons institutional repository (Universitat Politècnica de Catalunya)

Since plastic deformation of polycrystal sheet metal is greatly affected by its initial and plastic deformed textures, multi-scale finite element (FE) analysis based on homogenization with considering micro-polycrystal morphology is required [1]. We formulated a new crystal plasticity constitutive equation to introduc…

Elasticity and Material ModelingHigh-Velocity Impact and Material BehaviorGeotechnical and Geomechanical Engineering

Near infrared electrochromism of doped colloidal nanocrystals

Delia J. Milliron、Guillermo García、Anna Llordés 等 8 位作者2011-12-01Infoscience (Ecole Polytechnique Fédérale de Lausanne)

Electronically doped metal oxide nanocrystals, such as indium tin oxide (ITO) and aluminum-doped zinc oxide (AZO) exhibit surface plasmon absorption in the near IR (NIR). In addn., chem. strategies have been developed for achieving conducting networks of nanocrystals that were initially passivated by insulating hydroc…

Gold and Silver Nanoparticles Synthesis and ApplicationsTransition Metal Oxide NanomaterialsPhotoacoustic and Ultrasonic Imaging

Four Active Filter Topologies to Compensate Different Kinds of Distortion Sources

P. Salmerón、Salvador Pérez Litrán、Reyes S. Herrera 等 4 位作者2011-12-01EPE Journal

Along the last years, the practical use of active filters to mitigate harmonics has been extended in electric power systems. Different configurations of series active filters versus shunt active filters have been proposed, among them, hybrid topologies which combine active and passive filters. Nevertheless, there is n…

Power Quality and HarmonicsMagnetic Properties and ApplicationsElectromagnetic Compatibility and Noise Suppression

Textiles for protection at the workplace : Developments in textiles for a safer working environment

Eliza Bottenberg、G.J. Brinks、A. Luiken2011-12-01Data Archiving and Networked Services (DANS)

This report was produced within the framework of the RAAK PRP project ‘Veiligheid op de werkvloer’. Personal protective equipment (PPE) is used on a daily basis by millions of people all over the EU, voluntarily or as a result of EU legislation. In this report we deal specifically with the textile/garment aspects of P…

Textile materials and evaluationsErgonomics and Musculoskeletal Disorders

Interface engineering for efficient organic optoelectronic devices using nanostructured transition metal oxides

Maria Vasilopoulou、Ioannis Kostis、G. Papadimitropoulos 等 7 位作者2011-12-01OpenAlex

With the advent of nanotechnology the synthesis of nanostructured materials and their useful applications have become increasingly prominent. Nanostructuring can enhance the performance of functional materials and provides them with unique properties. Exceptional qualities of nanostructured materials compared to the b…

Organic Light-Emitting Diodes ResearchConducting polymers and applicationsTransition Metal Oxide Nanomaterials

Scientific Opinion on the safety evaluation of the substance, (butyl acrylate, butyl methacrylate, methyl methacrylate) copolymer, CAS No. 25322–99‐0, for use in food contact materials

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)2011-12-01EFSA Journal

This scientific opinion of EFSA deals with the risk assessment of the substance (butyl acrylate, butyl methacrylate, methyl methacrylate) copolymer, CAS No 25322-99-0, REF. No. 40619 and FCM substance No 865 for which the CEF Panel concluded that the intended use in rigid PVC at a maximum level of 1% w/w and in PLA at…

Agricultural safety and regulationsPolymer Science and PVC

Sinusoidal extraction controller based on cascaded VSI for Active Power Filter

P. Karuppanan、Rajesh Kumar Patjoshi、Kamala Kanta Mahapatra 等 4 位作者2011-12-01OpenAlex

This paper presents a cascaded multilevel Voltage Source Inverter (VSI) based three-phase shunt Active Power Filter (APF). The active filter is applied for power quality enhancement in the distribution grid in terms of harmonic compensation. The compensation method is proposed by sinusoidal extraction controller, whic…

Microgrid Control and OptimizationPower Quality and HarmonicsMagnetic Properties and Applications

Research of detection system for multiple spindle fabrics viscose filament number

Xiaolong Lin、Lichu Wu、Weiwei Zhai 等 5 位作者2011-12-01OpenAlex

The essay introduces a high speed detection system for multiple-spindle chemical fabrics viscose filament. It utilizes the special cutter to clamp the bunch of viscose filaments, and uses the specialized shredder to produce the viscose filament slice. We design and produce the hemispherical controlled luminous LED lig…

Textile materials and evaluationsIndustrial Vision Systems and Defect Detection

Synthesis and low temperature in situ sintering of UO2 nanoparticles.

Tina M. Nenoff、Jianyu Huang、Paula Polyak Provencio 等 7 位作者2011-12-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

Abstract not provided.

Radioactive element chemistry and processingNuclear Materials and PropertiesThermal and Kinetic Analysis

Tunable transmission Gap in graphene p-n junction

Redwan N. Sajjad、Avik W. Ghosha2011-12-01OpenAlex

For its unique electronic characteristics [1,2], graphene has been a material of great interest for scientists since its discovery. While its incredibly high mobility is attractive for high frequency field effect transistor realizations [3], the zero bandgap energy spectrum gives a modest transistor reliability for di…

Graphene research and applicationsQuantum and electron transport phenomenaMolecular Junctions and Nanostructures

Integral equation techniques: From microwaves, over mm waves, to IR and optical frequencies

Guy A. E. Vandenbosch、Xuezhi Zheng、Niels Verellen 等 5 位作者2011-12-01OpenAlex

Computational electromagnetics has become a real cornerstone in the design of microwave and millimeter wave components and systems. One of the major computational techniques used in these designs is to solve integral equations with the Method of Moments (MoM). Traditionally, MoM has been used extensively for antennas,…

Metamaterials and Metasurfaces ApplicationsPlasmonic and Surface Plasmon ResearchElectromagnetic Scattering and Analysis

A novel method of high-accuracy detection for electric power harmonic

Wang Jingfang、Huiyan Xu2011-12-01OpenAlex

In this paper, a time-frequency filter is designed, which can detect the frequency, amplitude and phase of any order harmonics and interharmonics in signal by means of time domain convolution. The theory analysis are carried to this method and the calculate formula are concluded, the spectral leakage and the barrier d…

Power Quality and HarmonicsMagnetic Properties and ApplicationsAdvanced Electrical Measurement Techniques