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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Realistic noise-tolerant randomness amplification using finite number of devices
PublicationRandomness is a fundamental concept, with implications from security of modern data systems, to fundamental laws of nature and even the philosophy of science. Randomness is called certified if it describes events that cannot be pre-determined by an external adversary. It is known that weak certified randomness can be amplified to nearly ideal randomness using quantum-mechanical systems. However, so far, it was unclear whether randomness amplification...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Can Communication Power of Separable Correlations Exceed That of Entanglement Resource?
PublicationThe scenario of remote state preparation with a shared correlated quantum state and one bit of forward communication [B. Dakić et al., Nat. Phys. 8, 666 (2012)] is considered. Optimization of the transmission efficiency is extended to include general encoding and decoding strategies. The importance of the use of linear fidelity is recognized. It is shown that separable states cannot exceed the efficiency of entangled states by...
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Necessary and Sufficient Condition for State-Independent Contextual Measurement Scenarios
PublicationThe problem of identifying measurement scenarios capable of revealing state-independent contextuality in a given Hilbert space dimension is considered. We begin by showing that for any given dimension d and any measurement scenario consisting of projective measurements, (i) the measure of contextuality of a quantum state is entirely determined by its spectrum, so that pure and maximally mixed states represent the two extremes...
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An analysis of solar energy conversion systems based on photon and thermal processes
PublicationSolar spectral irradiance covers a fairly broad wavelength range. Solar radiation is part of the electromagnetic spectrum which is described by the concept of wave-particle duality. The corpuscular theory of electromagnetic radiation states that energy is transmitted by photons. Photons carry specific amounts of energy which can be used to convert solar energy into other types of energy, in particular electricity. The internal...
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Fluorescence of nanodiamond cocktails: pH-induced effects through interactions with comestible liquids
PublicationFluorescent nanodiamonds with nitrogen-vacancy centers have become important nanoscale probes for sensing and imaging. The surface chemistry of the nanodiamonds influences their emission, interactions, and quantum properties. In this work, we propose to utilize fluorescent nanodiamonds as photostable markers for investigation of comestible liquids. We prepared nanodiamond/comestibles suspensions/cocktails with a wide range of pH...
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Novel two-step synthesis method of thin film heterojunction of BiOBr/Bi2WO6 with improved visible-light-driven photocatalytic activity
PublicationA novel two-step ionic liquid assisted procedure was applied for a controllable synthesis of BiOBr/Bi2WO6 heterojunction thin films. The preparation route involved an anodic oxidation of tungsten foil and hydrothermal transformation of as-anodized oxide in the presence of bismuth precursor and ionic liquid, N-butylpyridinium bromide [BPy][Br]. The BiOBr plates with irregular shapes adhered to the surface of flower-like Bi2WO6 and...
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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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Chemical composition analysis of the LSNO ceramics
Open Research DataThe chemical composition of a series of La-Sb-Nb-O ceramics manufactured by the solid-phase reaction method was analyzed. The samples with a various antimony content were measured by XPS method (OmicronNanotechnology UHV system). Analysis confirmed presence of elements: La, Sb, Nb.
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GPR simulations for diagnostics of a reinforced concrete beam
PublicationThe most popular technique for modelling of an electromagnetic field, the finite difference time domain (FDTD) method, has recently become a popular technique as an interpretation tool for ground penetrating radar (GPR) measurements. The aim of this study is to detect the size and the position of damage in a reinforced concrete beam using GPR maps. Numerical simulations were carried out using the finite differ-ence time domain...
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Chemical and biological stability of polyene macrolides
PublicationThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
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FPGA Based Real Time Simulations of the Face Milling Process
PublicationThe article presents a successful implementation of the milling process simulation at the Field-Programmable Gate Array (FPGA). By using FPGA, very rigorous Real-Time (RT) simulation requirements can be met. The response time of the FPGA simulations is significantly reduced, and the time synchronization is better than in a typical RT system implemented in software. The FPGA-based approach is characterized by enormous flexibility...
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Correlated electrons and transport in a quantum point contact and in a double-quantum-dot system
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Simulations of flows in the coastal zone of the Baltic Sea
Open Research DataThe study area is located in the Southern Baltic, within Polish Marine Areas, adjacent to the coastline in the vicinity of Lubiatowo village, where The Coastal Research Station (CRS) – a field laboratory of the Institute of Hydro-Engineering of the Polish Academy of Sciences (IBW PAN) –is situated. The numerical reconstruction of the coastal flow was...
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Constant vs. Variable Efficiency of Electric Drive in Train Run Simulations
PublicationTrain run simulations, which focus on various power- and energy-oriented aspects, should reflect the losses in the electric powertrain. In general, the powertrain efficiency varies with respect to load and speed. Including this relation in simulation requires knowledge about detailed drivetrain parameters, which are often unavailable. This paper verifies the possibility to approximate the drivetrain efficiency in train run simulations...
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Selected Methods for the Chemical Phosphorylation and Thiophosphorylation of Phenols
PublicationThis Focus Review gathers together a selection of methods for the chemical phosphorylation of phenols that employ three‐ and four‐coordinate phosphorus compounds. Phosphorylated scaffolds can exhibit enhanced properties compared to their non‐phosphorylated analogues, such as increased biological activity and increased/decreased solubility; as such, phosphorus compounds have gained more and more interest in organic and medicinal...
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Succinite, Baltic Amber: A Chemical Masterpiece of Nature
PublicationSuccinite, Baltic amber, is one of the most appreciated fossil resins. Its beauty has fascinated people since prehistoric times. It is a substance, and also gemstone, whose uniqueness is due to its compelling, though still not fully understood, physicochemical nature. In this article, some facts about the physical and chemical properties of succinite in order to find an answer for questions about the unique properties of this resin,...
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Doctoral Seminar Chemical Sciences-BIO
e-Learning CoursesSeminaria doktoranckie dla studentów Szkoły Doktorskiej w dyscyplinie Nauki Chemiczne, kategorii BIO. Studenci przedstawiają 20 min prezentacje dotyczące wyników prowadzonych badań. Dyskusja po wystąpieniu jest ukierunkowana na przedstawienie sugestii ewentualnych modyfikacji w realizacji planu badawczego.
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Numerical simulations of novel GFRP sandwich footbridge
PublicationIn the following paper some aspects of numerical analysis and designing stages of a footbridge made of composite materials are elucidated. Because of the used materials the design process in this case is not ordinary and requires the development of concepts, material selections, identification of material properties, numerical simulations, strength calculations, serviceability and durability analyses. This contribution presents...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Two-spinors, oscillator algebras, and qubits: aspects of manifestly covariant approach to relativistic quantum information
PublicationThe first part of the paper reviews applications of 2-spinor methods to relativistic qubits (analogies between tetrads in Minkowski space and 2-qubit states, qubits defined by means of null directions and their role for elimination of the Peres-Scudo-Terno phenomenon, advantages and disadvantages of relativistic polarization operators defined by the Pauli-Lubanski vector, manifestly covariant approach to unitary representations...
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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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The LaPdIn 4 indide and elementary properties of the LaTIn 4 ( T = Ni, Pd, Pt) materials family
PublicationThe indium-rich intermetallic compound LaPdIn4 is reported, prepared by arc-melting and annealing at 600 C. Single crystal X-ray diffraction found the material to be orthorhombic, space group Cmcm (No. 63), with lattice parameters a ¼ 4.5462(3) Å, b ¼ 16.9208(10) Å, and c ¼ 7.3100(5) Å. This previously unreported indide is isostructural with LaNiIn4 and LaPtIn4. It is demonstrated that all three compounds in the LaTIn4 (T ¼ Ni,...
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Constructing genuinely entangled multipartite states with applications to local hidden variables and local hidden states models
PublicationBuilding upon the results of R. Augusiak et al. [Phys. Rev. Lett. 115, 030404 (2015)] we develop a general approach to the generation of genuinely entangled multipartite states of any number of parties from genuinely entangled states of a fixed number of parties, in particular, the bipartite entangled ones. In our approach, certain isometries whose output subspaces are either symmetric or genuinely entangled in some multipartite...
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(CsX)Cu5O2(PO4)2 (X = Cl, Br, I): A Family of Cu2+ S = 1/2 Compounds with Capped-Kagomé Networks Composed of OCu4 Units
PublicationThree new salt inclusion compounds (CsX)Cu5O2(PO4)2 (X = Cl, Br, I), phosphate analogues of the kagomé mineral averievite, are reported. Their crystal structures are composed of trigonal networks of corner-sharing OCu4 anion-centered tetrahedra, forming capped-kagomé planes, which can also be regarded as two-dimensional slices along the [111] direction of a pyrochlore lattice. Magnetization and heat capacity measurements reveal...
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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Wavepacket of the Universe and its Spreading
PublicationWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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Mechanism of hopping conduction in Be–Fe–Al–Te–O semiconducting glasses and glass–ceramics
PublicationElectrical properties of beryllium-alumino-tellurite glasses and glass–ceramics doped with iron ions were studied using impedance spectroscopy. The conductivity was measured over a wide frequency range from 10 mHz to 1 MHz and the temperature range from 213 to 473 K. The D.C. conductivity values showed a correlation with the Fe-ion concentration and ratio of iron ions on different valence states in the samples. On the basis of...
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Mesoscopic simulations of crack propagation in concrete using cohesive elements
PublicationThe paper presents results of two-and three-dimensional meso-scale simulations of fracture in notched concrete beams subjected to three-point bending test. Concrete was assumed as a 3-phase material composed of aggregate grains placed in the cement matrix with Interfacial Transitional Zones (ITZs) between then. In 2D simulations macro-voids were also taken into account. The particle distribution was taken from real concrete beams...
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Some Optimization Methods for Simulations in Volunteer and Grid Systems
PublicationIn this chapter, some optimization methods have been presented for improving performance of simulations in the volunteer and grid computing system called Comcute. Some issues related to the cloud computing can be solved by presented approaches as well as the Comcute platform can be used to simulate execution of expensive and energy consuming long-term tasks in the cloud environment. In particular, evolutionary algorithms as well...
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Advances in Quantum Chemistry
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EPJ Quantum Technology
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Quantum Science and Technology
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Quantum Beam Science
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Advanced Quantum Technologies
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QUANTUM INFORMATION & COMPUTATION
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PROGRESS IN QUANTUM ELECTRONICS
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AVS Quantum Science
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IET Quantum Communication
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Radiophysics and Quantum Electronics
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Quantum Machine Intelligence
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Chemical denudation and the role of sulfide oxidation at Werenskioldbreen, Svalbard
PublicationThis study aims to determine the rate of chemical denudation and the relationships between dominant geochemical reactions operating in the proglacial and subglacial environments of the polythermal glacier Werenskioldbreen (SW Svalbard) during an entire ablation season. Water sampling for major ion chemistry was performed at a proglacial hydrometric station and from subglacial outflows from May to September 2011. These data were...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublicationIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Discussing daylight simulations in a proposal for online daylighting education.
PublicationThere is increasing interest concerning daylighting in the building sector. However, such knowledge is difficult to penetrate the curricula of architects and designers as existing educational programmes often do not provide sufficient training on BPS. This also leads to superficial use of daylight simulations. This paper presents a proposal for a needs-based education package on daylighting design, that mixes modular eLearning...
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Chemical pretreatment of feed water for membrane distillation
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International Review on Modelling and Simulations (IREMOS)
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Introduction in to tyre simulations
PublicationW artykule przedstawiono wyniki symulacji komputerowej zachowania się opony w czasie badania jej oporów toczenia w oparciu o program LMS Virtual Lab. Przedstawiono także wnioski wynikające z przeprowadzonej symulacji.
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Własności kwantowe przemian energetycznych zachodzących w silnikach o zapłonie samoczynnym = Quantum properties of energy transformation in diesel engines
PublicationW pracy uzasadniono, że w badaniach własności energetycznych silników spalinowych o zapłonie samoczynnym należy uwzględnić istniejącą w ich eksploatacji przypadkowość i nieprzewidywalność zdarzeń. Nawiązano do osiągnięć mechaniki kwantowej wskazując na wynikający z nich postulat, że wielkości nazywane komplementarnymi, mają istotną własność, która polega na tym, że niemożliwy jest jednoczesny i zarazem dokładny pomiar ich wartości....
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Mobile chromatographs and spectrometers for the analysis of chemical warfare agents
PublicationThis article describes the technological state of readiness regarding mobile chromatographs and spectrometers and their appiicability for the analysis of chemical warfare agents (CWAs), degradation products, simulants, and precursors.
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Acceleration of Electromagnetic Simulations on Reconfigurable FPGA Card
PublicationIn this contribution, the hardware acceleration of electromagnetic simulations on the reconfigurable field-programmable-gate-array (FPGA) card is presented. In the developed implementation of scientific computations, the matrix-assembly phase of the method of moments (MoM) is accelerated on the Xilinx Alveo U200 card. The computational method involves discretization of the frequency-domain mixed potential integral equation using...