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Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
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A model of a tunable quantum dot in a semiconducting carbon nanotube
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Quantum morphogenesis: A variation on Thom`s catastrophe theory.
PublikacjaZaproponowano nowy opis morfogenezy na poziomie kwantowym w oparciu o rozwiązania samo przełączające nieliniowego równania von Neumanna.
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Measuring quantum entanglement without prior state reconstruction.
PublikacjaWykazano, że w przypadku dwóch kubitów splątanie formowania może być mierzone bez rekonstrukcji stanu kwantowego.
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Quantum aspects of semantic analysis and symbolic artificial intelligence.
PublikacjaNowoczesne podejścia do analizy semantycznej, jeśli przeformułować je w język przestrzeni Hilberta, ujawniają formalne struktury znane z mechaniki kwantowej. Podobna sytuacja występuje w rozproszonych reprezentacjach struktur poznawczych rozwijanych na użytek sieci neuronowych. W pracy przyglądamy się różnicom i podobieństwom owych teorii do kwantowej teorii informacji.
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Dynamical nonlocality in quantum time via modular operators
PublikacjaWe formalize the concept of the modular energy operator within the Page and Wootters timeless framework. As a result, this operator is elevated to the same status as the more studied modular operators of position and momentum. In analogy with dynamical nonlocality in space associated with the modular momentum, we introduce and analyze the nonlocality in time associated with the modular energy operator. Some applications of our...
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Direct measurement of nonlinear properties of bipartite quantum states
PublikacjaNieliniowe własności stanów kwantowych, takie jak entropia, splątania, określają ilość ważnych fizycznych źródeł i są często używane w informatyce kwantowej. Na ogół są one obliczane z pełnego opisu stanu kwantowego, pomimo tego, że zależą od niewielkiej ilości parametrów opisujących dany stan. Wyciągamy nielokalną i nieliniową wielkość, mianowicie entropię Renyi, z lokalnych pomiarów dwóch par fotonów splątanych polaryzacyjnie.
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublikacjaNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublikacjaThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...
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The influence of different glycerine purities on chemical recycling process of polyurethane waste and resulting semi‐products
PublikacjaChemical recycling is the most favourable recycling method due to the possibility of polyol recovery. This work is dedicatedto the utilisation of crude glycerine and polyurethane waste. It aims at determining the impact of the use of glycerine fromthe production of biodiesel with various degrees of purity as a cleavage agent on the decomposition process of polyurethanefoam. The influence of glycerine purit y on the chemical structure...
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Comparative 3D DEM simulations of sand–structure interfaces with similarly shaped clumps versus spheres with contact moments.
PublikacjaThree-dimensional simulations of a monotonic quasi-static interface behaviour between initially dense cohesionless sand and a rigid wall of different roughness during tests in a parallelly guided direct shear test under constant normal stress are presented. Numerical modelling was carried out by the discrete element method (DEM) using clumps in the form of convex non-symmetric irregularly shaped grains. The clumps had an aspect...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublikacjaThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Effect of Impoundment on Physico-chemical Properties of Water in the Flowing through stream, the Case of the Turawa Reservoir
PublikacjaThe Turawa reservoir is one of the most important storage reservoirs in Poland. Quite many physico-chemical parameters of water in the reservoir itself and also in the Mała Panew, the river flowing through the reservoir were measured at various periods of the year. Measuring and sampling points were situated at the river inflow, over the reservoir, and at the river outflow. The parameters included temperature, electrical conductivity,...
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Physical-chemical processes of diamond grinding
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Chemical composition analysis and authentication of whisky
PublikacjaW pracy przedstawiono informacje dotyczące porównania różnych rodzajów whisky i innych napojów alkoholowych, identyfikacji różnych rodzajów whisky, oceny jakości i potwierdzania autentyczności whisky. Ponadto w pracy omówiono różne techniki stosowane w analizie whisky, takie jak gazową i cieczową chromatografię z różnymi detektorami (FID, AED, UV-vis), nos elektroniczny, spektrometrię absorpcji atomowej i spektrometrię mas. Ponadto...
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Chemical Quality of Bottled Waters: A Review
PublikacjaBottled water has become very popular for quenching thirst and as a dietary (mineral) supplement. Theplethora of natural mineral waters precludes any unequivocal system of classification, which makes it difficult for theconsumer to choose a water with properties that suits him/her exactly. The ever-increasing popularity of bottled watersmeans that it is of the utmost importance to determine not only their mineral content, but above...
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublikacjaThe 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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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublikacjaBODIPY-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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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublikacjaCRISPR-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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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublikacjaBODIPY 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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Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublikacjaPoly(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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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Bacterial presence in polar regions associated with environment modification by chemical compounds including contaminants
PublikacjaMicrobes are omnipresent and diverse members of all biological communities. In marine and freshwater ecosystems, microorganisms form the base of the food chain supporting higher trophic levels. Even though, microbes generally are thought to live in warm regions of Earth, many of them develop in cold climates. Polar regions remain relatively protected from widespread anthropogenic disturbances, which is a consequence of its remoteness...
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Phytoplankton communities of polar regions–Diversity depending on environmental conditions and chemical anthropopressure
PublikacjaThe polar regions (Arctic and Antarctic) constitute up to 14% of the biosphere and offer some of the coldest and most arid Earth's environments. Nevertheless several oxygenic phototrophs including some higher plants, mosses, lichens, various algal groups and cyanobacteria, survive that harsh climate and create the base of the trophic relationships in fragile ecosystems of polar environments. Ecosystems in polar regions are characterized...
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Recent Progress on Hydrogen Storage and Production Using Chemical Hydrogen Carriers
PublikacjaDepleting fossil fuel resources and anthropogenic climate changes are the reasons for the intensive development of new, sustainable technologies based on renewable energy sources. One of the most promising strategies is the utilization of hydrogen as an energy vector. However, the limiting issue for large-scale commercialization of hydrogen technologies is a safe, efficient, and economical method of gas storage. In industrial practice,...
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Effect of applied standard wood machining fluid on colour and chemical composition of the machined wood surface
PublikacjaAppropriate monitoring of wood machining processes is a key issue to ensure the expected quality of the processed wood, expected efficiency and minimize energy consumption of production processes. A new trend is the design of environmentally friendly machining fluids. In this paper, as a preliminary study in this field, the effect of applied standard wood machining fluid on changes in the colour and chemical composition of the...
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Enzymatic and Chemical Cross-Linking of Bacterial Cellulose/Fish Collagen Composites—A Comparative Study
PublikacjaThis article compares the properties of bacterial cellulose/fish collagen composites (BC/Col) after enzymatic and chemical cross-linking. In our methodology, two transglutaminases are used for enzymatic cross-linking—one recommended for the meat and the other proposed for the fish industry—and pre-oxidated BC (oxBC) is used for chemical cross-linking. The structure of the obtained composites is characterized by scanning electron...
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Green TPUs from Prepolymer Mixtures Designed by Controlling the Chemical Structure of Flexible Segments
PublikacjaThis study concerns green thermoplastic polyurethanes (TPU) obtained by controlling the chemical structure of flexible segments. Two types of bio-based polyether polyols—poly(trimethylene glycol)s—with average molecular weights ca. 1000 and 2700 Da were used (PO3G1000 and PO3G2700, respectively). TPUs were prepared via a two-step method. Hard segments consisted of 4,4?- diphenylmethane diisocyanates and the bio-based 1,4-butanodiol...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublikacjaThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Physical and chemical basis of energy generation - GT 2021-2022
Kursy Online -
Optical and chemical characterization of thin TiNx films deposited by DC-magnetron sputtering
PublikacjaThin titanium nitride (tinx) films were deposited on silicon substrates by means of a reactive dc-magnetron plasma. Layers were synthesized under various conditions of discharge power and nitrogen flows in two operation modes of the magnetron (the so-called "balanced" and "unbalanced" modes). The optical constants of the tinx films were investigated by spectroscopic ellipsometry (se). X-ray photoelectron spectroscopy (xps) was...
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Study of Phase and Chemical Composition of Bi1-xNdxFeO3 Powders Derived by Pressureless Sintering
PublikacjaIn the present paper studies on Bi1xNdxFeO3 for x =0.1-0.4 are reported. The mixed oxide method followed with pressureless sintering was employed for ceramics fabrication. Thermal behavior of stoichiometric mixtures of simple oxide powders, viz. Bi2O3, Nd2O3 and Fe2O3 was studied by simultaneous thermal analysis. It was found that with an increase in neodymium content the weight loss increased from 0.75% to 3.16% for x =0.1 and...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublikacjaAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
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Novel strategies to enhance hydrodynamic cavitation in a circular venturi using RANS numerical simulations
PublikacjaHydrodynamic cavitation is a popular advanced oxidation technique and it has received wide range of applications from waste water treatment to the nanoparticles synthesis in recent years. The enhancement of the intensity of the hydrodynamic cavitation is always been an emerging field of research. Within this framework, we have proposed and investigated three distinct strategies to enhance the intensity of cavitation in a circular...
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Application of Numerical Simulations on 10GN2MFA Steel Multilayer Welding
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Numerical Simulations of X22CrMoV12-1 Steel Multilayer Welding
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Heat Source Models in Numerical Simulations of Laser Welding
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Computer simulations of hearing aid acoustical system performance
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NUMERICAL SIMULATIONS OF GAP FLOW ABOVE ROTATING DISK
PublikacjaA rotating disk can be considered a basic configuration for the investigati ons of the impact of various conditions on the flow through the clearance between the s hrouded turbine blade and the casing. Numerical calculations using Fine/Turbo Numeca were conducted to examine the influence of the rotational velocity and the pressure differ ence across the disk on the flow conditions, especially the mass flow through the clearance....
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Broken-dam simulations using Smoothed Particle Hydrodynamics
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CFD Simulations and Tests of a Prototype Flow Control Valve
PublikacjaIn this paper a prototype of a flow control valve is described and numerically simulated. The flow control valve is used in hydraulic systems to maintain constant fluid flow despite changing loads of a receiver. The standard construction of this type of valves is modified mainly by eliminating the spring. The prototype consists the hydrostatically unloaded throttle valve and pressure ratio valve substituting pressure difference...
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A concept of heterogeneous numerical model of concrete for GPR simulations
PublikacjaThe Ground Penetrating Radar (GPR) method, which is increasingly being used in the non-destructive diagnostics of reinforced concrete structures, often needs more accurate interpretation tools for analysis of experimental data. Recently, there has been growing interest in developing of various numerical models for exhaustive understanding of GPR data. This paper presents the concept of a heterogeneous numerical model of concrete,...
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Discrete simulations of a triaxial compression test for sand by DEM.
PublikacjaArtykuł przedstawia wyniki symulacji dyskretnych dla ściskania trójosiowego stosując metodę elementów dyskretnych DEM. Symulacje wykonano dla piasku. Zastosowano kuli z momentami kontaktu do symulacji kształtu ziaren. Przeprowadzono analizy dla różnych zmiennych parametrów: średnica piasku, krzywa uziarnienia, kształt ziaren, wymiary próbki i warunki brzegowe.
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Application of a cellular automaton to simulations of granular flow in silos
PublikacjaA cellular automaton based on a gas model of hydrodynamics was used to calculate the kinematics of non-cohesive granular materials during confined flow in a mass flow and funnel flow model silo. In the model, collisions of particles were taken into account during granular flow. In addition, a simplified automaton was used wherein granular flow was assumed as an upward propagation of holes through a lattice composed of cells representing...
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3D DEM simulations of fracture in reinforced concrete beams
PublikacjaArtykuł dotyczy zachowania się belki żelbetowej bez zbrojenia pionowego przy trzypunktowym zginaniu. Belka uległa zniszczeniu wskutek ścinania z powodu obecności nadmiernego zbrojenia podłużnego. Eksperymenty przeprowadzono w skali laboratoryjnej z wykorzystaniem systemu mikro-CT, a następnie odtworzono je w analizach numerycznych stosując metodą elementów dyskretnych 3D (DEM). Zastosowano 4-fazowy model betonu z mezostrukturą,...
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FE-simulations of a direct and a true simple shear test
PublikacjaPorównano dwa aparaty ścinania: aparat bezpośredniego ścinania i aparat prostego ścinania. Analizy pola naprężeń i odkształceń dokonano stosując metodę elementów skończonych i mikropolarne prawo hypoplastyczne. Analiza ta pokazała, że pole naprężeń i odkształceń jest niejednorodne w obu aparatach, szczególnie w aparacie bezpośredniego ścinania.
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FE-simulations of a direct wall shear box test.
PublikacjaW artykule przedstawiono wyniki numerycznej anlizy lokalizacji odkształceń stycznych w materiałach granulowanych podczas bezposredniego ścinania przy ścianie. Obliczenia przeprowadzono z mikropolarnym modelem hipoplastycznym. Obliczenia wykonano w płaskim stanie odkształcenia stosując metodę elementów skończonych. Wyniki numeryczne porównano z wynikami doświadczalnymi.
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Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublikacjaThe effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rotating frame are discussed. Time evolution of primary and secondary velocities, energy and solute particles are analyzed. The behavior of flow under the variation of intensity of magnetic...