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Search results for: WAVEPACKETS IN QUANTUM MECHANICS
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Galerkin formulations of isogeometric shell analysis: Alleviating locking with Greville quadratures and higher-order elements
PublicationWe propose new quadrature schemes that asymptotically require only four in-plane points for Reissner–Mindlin shell elements and nine in-plane points for Kirchhoff–Love shell elements in B-spline and NURBS-based isogeometric shell analysis, independent of the polynomial degree p of the elements. The quadrature points are Greville abscissae associated with pth-order B-spline basis functions whose continuities depend on the specific...
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A pore-scale thermo–hydro-mechanical model for particulate systems
PublicationA pore scale numerical method dedicated to the simulation of heat transfer and associated thermo–hydro-mechanical couplings in granular media is described. The proposed thermo–hydro-mechanical approach builds on an existing hydromechanical model that employs the discrete element method for simulating the mechanical behavior of dense sphere packings and combines it with the finite volume method for simulating pore space fluid flow...
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A comprehensive study on nonlinear hygro-thermo-mechanical analysis of thick functionally graded porous rotating disk based on two quasi three-dimensional theories
PublicationIn this paper, a highly efficient quasi three-dimensional theory has been used to study the nonlinear hygro-thermo-mechanical bending analysis of very thick functionally graded material (FGM) rotating disk in hygro-thermal environment considering the porosity as a structural defect. Two applied quasi three-dimensional displacement fields are assumed in which the strain along the thickness is not zero unlike most of the other plate...
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Efficient and robust quadratures for isogeometric analysis: Reduced Gauss and Gauss–Greville rules
PublicationThis work proposes two efficient quadrature rules, reduced Gauss quadrature and Gauss–Greville quadrature, for isogeometric analysis. The rules are constructed to exactly integrate one-dimensional B-spline basis functions of degree p, and continuity class C^{p−k}, where k is the highest order of derivatives appearing in the Galerkin formulation of the problem under consideration. This is the same idea we utilized in Zou et al....
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An isogeometric finite element formulation for geometrically exact Timoshenko beams with extensible directors
PublicationAn isogeometric finite element formulation for geometrically and materially nonlinear Timoshenko beams is presented, which incorporates in-plane deformation of the cross-section described by two extensible director vectors. Since those directors belong to the space R3, a configuration can be additively updated. The developed formulation allows direct application of nonlinear three-dimensional constitutive equations without zero...
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Study of the effect of adiabatic heating on the operation of the electrodynamic actuator
PublicationElectrodynamic actuators are used in hybrid switching systems where a very quick contact separation as well as operation repeatability and long-term reliability are required. The article presents selected results of thermal studies in the electrodynamic drive system. Study was carried out on the basis of the 3D electromagneto-thermal model implemented in the Ansys_Maxwell environment. The present model allows to determine the critical...
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Application of method of differential magnetometric system for detection of sunken objects
PublicationThis paper presents a magnetometric system with scalar sensors mounted on two independent platforms, which is used to detect sunken shipwrecks. Increasing the distance between the sensors allows for more precise measurement of the difference in the magnetic induction module than in the case of sensors mounted e.g. on the aeroplane’s wings. This type of system makes it possible to enlarge detection range of the sunken wrecks.
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Comparison of properties of the new electro-mechanical model and circumferential model of the inductive-dynamic drive
PublicationThe article presents a new electromechanical model of inductive-dynamic drive. The model is implemented in two environments: Maxwell for analyzing electrodynamic phenomena including moving of the disc and Ansys which allows for stress analysis on the basis of the volume forces imported from Maxwell. Additionally, a model validation by comparing with the existing circumferential model was carried out.
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Effect of Pendolino high-speed rail on the structure of buildings located the proximity of the railway tracks
PublicationThe following research focuses on the dynamic analysis of the impact of the high-speed train inducted vibrations on the structures located near railway tracks. The office complex chosen as the subject of calculations is located in the northern part of Poland, in Gdańsk, in the proximity of Pendolino, the high speed train route. The high speed trains are the response for the growing needs for more efficient railway system. However...
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Cable-stayed cantilever structures as an expat of unique application in the construction of a building located in seismic area – an author’s project of multifunctional building in Lisbon, Portugal
PublicationThe article presents numerical simulations for the modelling of seismic impact on the structure of unique cantilever cablestayed structure with application of two methods. The Response Spectrum method, in which a spectrum of the structure's responses to an earthquake's impact is generated and the Accelerogram method, in which we generate dynamic load in the form of a diagram of the connection between acceleration and time for...
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A COMPARISON OF THE WIND SPECTRUM ACCORDING TO DIFFERENT METHODS - AN ORIGINAL PROJECT OF A BUILDING ON A CLIFF IN GDYNIA
PublicationThe article presents numerical simulations of the dynamic wind loads on the structure of a building designed on a cliff in Gdynia. The results obtained from the two methods: Davenport’s and Karman’s are compared. The results allowed a comparison of the two methods, and they provided an answer to the question how a construction, designed in such an unusual condition of a cliff behaves under the influence of the gusting wind. The...
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Model of pressure distribution in vortex flow controls
PublicationThe paper is devoted to the vortex valve. Existing devices are described by CFD-methods, or by means of simple empirical relations. A rational method of the considered object design is proposed, on the base of the input and dissipation energy balance., what gives a simple algebraic equation. Conformity between calcul;ated and measured parameters of the vortex valve allows for acceptation of the proposed concept.
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A Comparison of Simplified Two-dimensional Flow Models Exemplified by Water Flow in a Cavern
PublicationThe paper shows the results of a comparison of simplified models describing a two-dimensional water flow in the example of a water flow through a straight channel sector with a cavern. The following models were tested: the two-dimensional potential flow model, the Stokes model and the Navier-Stokes model. In order to solve the first two, the boundary element method was employed, whereas to solve the Navier-Stokes equations, the...
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Verification of baffle factor for straight pipe flow
PublicationDuring the water disinfection devices designing, it is often assumed that the baffle factor for a straight pipe reactors is equal to one. It would be possible only for the plug flow, which is a simplified model of the flow and does not appear in real situations. The paper contains an equation which enables calculation of the real value of the baffle factor for the pipe flow.
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Determination of Mechanical Energy Loss in Steady Flow by Means of Dissipation Power
PublicationWhen systems of simple geometry like pipes or regular channels are considered, the mechan- ical energy loss of the fluid flow can be expressed by local and longitudinal empirical energy loss coefficients. However, in the case of large spatially distributed objects, there are no simple approaches to this task. In practice, general recommendations addressing different types of objects are used, but they usually provide very coarse...
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Impact of Energy Slope Averaging Methods on Numerical Solution of 1D Steady Gradually Varied Flow
PublicationIn this paper, energy slope averaging in the one-dimensional steady gradually varied flow model is considered. For this purpose, different methods of averaging the energy slope between cross-sections are used. The most popular are arithmetic, geometric, harmonic and hydraulic means. However, from the formal viewpoint, the application of different averaging formulas results in different numerical integration formulas. This study...
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Simplified probabilistic analysis of settlement of cyclically loaded soil stratum using point estimate method
PublicationThe paper deals with the probabilistic analysis of settlement of a non-cohesive soil layer subjected to cyclic loading. Originally, the settlement assessment is based on deterministic compaction model which requires integration of a set of differential equations. However, making use of the Bessel functions the settlement of the soil stratum can be calculated by means of simplified algorithm. The compaction model parameters were...
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Buckling of thin-walled columns accounting for initial geometrical imperfections
PublicationThe paper is devoted to the effect of some geometrical imperfections on the critical buckling load of axially compressed thin-walled I-columns. The analytical formulas for the critical torsional and flexural buckling loads accounting for the initial curvature of the column axis or the twist angle respectively are derived. The classical assumptions of theory of thin-walled beams with non-deformable cross-sections are adopted. The...
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Modal Analysis of a Steel Radial Gate Exposed to Different Water Levels
PublicationWith the increase in water retention needs and planned river regulation, it might be important to investigate the dynamic resistance of vulnerable elements of hydroelectric power plants, including steel water locks. The most frequent dynamic loads affecting hydroengineering structures in Poland include vibrations caused by heavy road and railway traffic, piling works and mining tremors. More destructive dynamic loads, including...
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COMPARATIVE NUMERICAL ANALYSIS OF DIFFERENT STRENGTHENING SYSTEMS OF HISTORICAL BRICK ARCHES
PublicationThe article presents a comparative numerical analysis of various ways to strengthen historical brick arches. Five ways of strengthening brick arches with steel tie-rods have been proposed. Two of these involve the use of braces wrapped around pillars supporting the arch connected with a tie-rod; another two ways involve the use of the tie-rods with welded metal sheets of different sizes; the last way involves the use of the tie-rod...
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Vibration of the bridge under moving singular loads - theoretical formulation and numerical solution
PublicationThe paper presents the results of the numerical analysis of a simple vehicle passing over a simply supported bridge span. The bridge is modelled by a Euler-Bernoulli beam. The vehicle is modelled as a linear, visco-elastic oscillator, moving at a constant speed. The system is described by a set of differential equations of motion and solved numerically using the Runge-Kutta algorithm. The results are compared with the solution...
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Whirling system of water exchangein breeding pools
PublicationTo secure the proper conditions of life for sea mammals existing in closed systems one has to maintain the character of the breeding basins (i.e. shape, dimensions, facing of walls and bottom, quality and motion of water) as natural as possible. An appropriate system of water exchange plays a very important role here. A full renewal of water is time-consuming, expensive and troublesome, so can be made only periodically, and should...
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Numerical Analysis of Turbulent Flow over a Backward-facing Step in an Open Channel
PublicationComputational examinations of the flow field in an open channel having a single Backward--Facing Step (BFS) with a constant water depth of 1.5 m were performed. The effects of the expansion ratio, and the flow velocity along the reattachment length, were investigated by employing two different expansion ratios of 1.5 and 2, and eight various flow velocities of 0.5, 1, 2, 3, 4, 5, 7.5 and 10 m/sec in the Computational Fluid Dynamic...
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The protocol for using elastic wall model in modeling blood flow within human artery
PublicationMedical diagnostic tools will play a major role in the future for an effective patient treatment and reduction their mortality, related to the cardiovascular system diseases (CVDs). There is an urgent need for developing diagnostic procedure to be robust, reliable, accurate and efficient, in the framework of a paradigm shift. Application of numerical techniques is seen as a perspective tool for such purpose. Nevertheless, existing...
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Deformation measurements in granular bodies using a particle image velocimetry technique
PublicationW artykule przedstawiono wyniki pomiarów tensora odkształceń w materiałach granulowanych podczas przepływu silosowego i wyciągania ścianki z gruntu. Pomiary wykonano przy zastosowaniu techniki obrazu cyfrowego PIV wykorzystującego technikę korelacji.
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2D lattice model for fracture in brittle materials
PublicationW artykule przedstawiono wyniki obliczeń propagacji rys w elementach betonowych przy zastosowaniu modelu dyskretnego opartego na ruszcie belkowym. Obliczenia wykonano dla różnych problemów brzegowych.
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Stochastic FE-analysis of shear localization in 2D granular material within a micro-polar hypoplascity
PublicationW artykule przedstawiono wyniki numerycznej stochastycznej analizy wpływu rozkładu początkowego wskaźnika porowatości w materiałach granulowanych na powstawanie lokalizacji odkształceń. Obliczenia wykonano dla ścinania warstwy piasku stosując metodę elementów skończonych na bazie mikropolarnego prawa hipoplastycznego.
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Experimental investigations of strain localization in concrete using Digital Image Correlation (DIC) technique
PublicationW artykule przedstawiono wyniki pomiarów tensora odkształceń w belkach betonowych podczas zginania. Pomiary stref pękania wykonano przy zastosowaniu techniki fotooptycznej DIC.
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Effect of grain crushing on shear localization in granular bodies within micro-polar hypoplasticity
PublicationW artykule przedstawiono efekt miażdżenia ziaren na zachowanie się materiału granulowanego podczas ścinania nieskończenie długiej warstwy piasku. Obliczenia wykonano przy pomocy mikropolarnego prawa hipoplastycznego rozszerzonego o efekt miażdżenia ziaren w oparciu o teorię mechaniki zniszczenia. Zbadano wpływ wstępnego zagęszczenia i poziomu naprężeń na strefy lokalizacji.
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Numerical simulations of triaxial test with sand using DEM. Archives of Hydro-Engineering and Environmental
PublicationW artykule przedstawiono wyniki symulacji badania trójosiowego dlamateriałów granulowanych. Obliczenia wykonano przy zastosowaniu metodyDEM. Pokazano wpływ momentów kontaktowych na wytrzymałoć próbki. Zbadanowpływ parametrów mikroskopowych na zachowanie się materiału. Wynikiporównano z doswiadczeniami.
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Size effects in problems of footings on sand within micro-polar hypoplasticity.
PublicationW artykule przedstawiono obliczenia efektów skali na nośność fundamentu na piasku. Obliczenia wykonano przy pomocy mikropolarnego prawa hipoplastycznego. W obliczeniach wykorzystano stochastyczne rozkłady początkowego wskaźnika porowatości według rozkładu Gaussa oraz różne wymiary fundamentu.
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A non local hypoplastic constitutive law to describe shear localization in granular bodies.
PublicationPrzedstawiono wyniki numerycznej analizy formacji stref ścinania w materiale granulowanym podczas ściskania. Zachowanie suchego piasku podczas testów ściskania w płaskim stanie odkształcenia było analizowane z zastosowaniem metody elementów skończonych i nielokalnego hipoplastycznego prawa konstytutywnego. Podczas obliczeń numerycznych zwrócono szczególną uwagę na wpływ długości charakterystycznej na nośność i szerokość...
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublicationIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublicationThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublicationThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
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Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublicationPoly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are commonly used for the fabrication of organic photovoltaics (OPV). Efficiency limitations of OPVs could be circumvented by incorporation of inorganic nanostructures into organic blends. Again, integration of organic solar cells with well-developed silicon photovoltaic technology is ultimately desirable. In present work, GaN nanowires with diameters...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Poly-L-Lysine-functionalized fluorescent diamond particles: pH triggered fluorescence enhancement via surface charge modulation
PublicationRecently, the interest in applying fluorescent diamond particles (FDPs) containing nitrogen-vacancy (NV) centers for enhancing the mechanical and chemical properties of some materials, biological imaging, and sensing has been expanding rapidly. The unique properties of NV centers such as intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli, such...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublicationA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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On a flexomagnetic behavior of composite structures
PublicationThe popularity of the studies is getting further on the flexomagnetic (FM) response of nano-electro-magneto machines. In spite of this, there are a few incompatibilities with the available FM model. This study indicates that the accessible FM model is inappropriate when considering the converse magnetization effect that demonstrates the necessity and importance of deriving a new FM relation. Additionally, the literature has neglected...
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Nonlocal Models of Plates and Shells with Applications in Micro- and Nanomechanics
PublicationNowadays, the use of small-scale structures in micro/nanomachines has become more and more widespread. The most important applications of such small-sized parts are in micro-electro-mechanical systems (MEMS) as well as nano-electro-mechanical systems (NEMS) as actuators, sensors, energy harvesters. For example, nanosensors are nanoscale devices that measure physical quantities and convert these to signals that can be detected and...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Magnetic field mapping along a NV-rich nanodiamond-doped fiber
PublicationIntegration of NV−-rich diamond with optical fibers enables guiding quantum information on the spin state of the NV− color center. Diamond-functionalized optical fiber sensors have been demonstrated with impressive sub-nanotesla magnetic field sensitivities over localized magnetic field sources, but their potential for distributed sensing remains unexplored. The volumetric incorporation of diamonds into the optical fiber core allows...
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A Series of Novel 3D Coordination Polymers Based on the Quinoline-2,4-dicarboxylate Building Block and Lanthanide(III) Ions—Temperature Dependence Investigations
PublicationA series of novel 3D coordination polymers [Ln2(Qdca)3(H2O)x]yH2O (x = 3 or 4, y = 0–4) assembled from selected lanthanide ions (Ln(III) = Nd, Eu, Tb, and Er) and a non-explored quinoline- 2,4-dicarboxylate building block (Qdca2 = C11H5NO4 2) were prepared under hydrothermal conditions at temperatures of 100, 120, and 150 C. Generally, an increase in synthesis temperature resulted in structural transformations and the formation...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...