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Search results for: QUANTUM CHEMISTRY SIMULATIONS
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Robustness of quantum-randomness expansion protocols in the presence of noise
PublicationIn this paper we investigate properties of several randomness generation protocols in the device independent framework. Using Bell-type inequalities it is possible to certify that the numbers generated by an untrusted device are indeed random. We present a selection of certificates which guarantee two bits of randomness for each run of the experiment in the noiseless case and require the parties to share a maximally entangled state....
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Surrogate modeling of impedance matching transformers by means of variable‐fidelity electromagnetic simulations and nested cokriging
PublicationAccurate performance evaluation of microwave components can be carried out using full‐wave electromagnetic (EM) simulation tools, routinely employed for circuit verification but also in the design process itself. Unfortunately, the computational cost of EM‐driven design may be high. This is especially pertinent to tasks entailing considerable number of simulations (eg, parametric optimization, statistical analysis). A possible...
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Towards improved energy efficiency of future smart ships by application of advanced CFD simulations – case study
PublicationThe international trade plays crucial role in today’s globally developed world’s economy. Many people are unaware of the unimaginable volume of cargo being transported every year by oceans and seas. For most of the time invisible from land the shipping industry preserves its strong position of the most cost-efficient and environmental friendly mean of transport. However during last years the shipping industry is under great pressure...
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical 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
PublicationThe 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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Comparative 3D DEM simulations of sand–structure interfaces with similarly shaped clumps versus spheres with contact moments.
PublicationThree-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
PublicationThe 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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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
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Application of chemometric approach in studies of dew chemistry (on the basis of samples collected in Poland)
PublicationPrzedstawiono wyniki badań wybranych związków chemicznych (aniony, kationy, formaldehyd, nadtlenek wodoru, suma fenoli, TC, TIC, TOC) oznaczonych w próbkach rosy zebranych z różnych obszarów na terenie Polski (Gdynia, Gdańsk, Sopot, Mława, Kraków). Zastosowano analizę funkcji dyskryminacyjnej aby dokonać klasyfikacji poszczególnych próbek w zależności od miejsca pobierania oraz wykryć podstawowe zależności pomiędzy poszczególnymi...
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Development of sensitive cathepsin G fluorogenic substrate using combinatorial chemistry methods
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A simple method for selection of trypsin chromogenic substrates using combinatorial chemistry approach
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Examination of fresh water chemistry in maritime Antarctica during austral summer 2017
PublicationDue to the fact that Antarctica is one of the least polluted places on Earth, it is a perfect place to observe the spread of global pollution. Therefore, research conducted on this continent is important due to the possibility of investigating the type of pollution and their way of transport. This work considers presence of organic contaminants in Maritime Antarctica in unexplored until now, Lions Rump headland. Qualitative and...
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A coordination chemistry study of hydrated and solvated cationic vanadium ions in oxidation states +III, +IV, and +V in solution and solid state
PublicationPrzedmiotem studiów jest chemia koordynacyjna solwatów jonów wanadu(III), oksowanadu(IV) jaki i dioksowanadu(V) w rozpuszczalnikach tlenowo-donorowych takich jak: woda, dimetylosulfotlenek (DMSO) oraz N,N'-dimetylopropylenomocznik (DMPU). Badania prowadzone były w roztworach ciekłych jak i w fazie stałej z wykorzystaniem absorpcji (EXAFS), rozproszenia (LAXS) jak i dyfrakcji promieniowania X. Analiza uzyskanych wyników wskazuje,...
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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Capping ligand initiated CuInS2 quantum dots decoration on, ZnIn2S4 microspheres surface under different alkalinity levels resulting in different hydrogen evolution performance
PublicationSurface distribution of quantum dots (QDs) at the semiconductor matrix caused by synthesis condition (e.g. pH of solution during coupling) could lead to different photocatalytic activity. Thus, achieving an optimal covering of semiconductor matrix by QDs has been challenging. Herein, the influence of the alkalinity level of aqueous decoration medium for the coupling of mercaptoundecanoic acid (MUA) capped CuInS2 quantum dots (CIS)...
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Experimental and Quantum Chemical Evaluation of 8-Hydroxyquinoline as a Corrosion Inhibitor for Copper in 0.1 M HCl
PublicationThe corrosion inhibition properties of 8-hydroxyquinoline (8-HQ) in 0.1 M HCl for copper have been investigated by using experimental (electrochemical impedance spectroscopy (EIS), dynamic electrochemical impedance spectroscopy (DEIS), and potentiodynamic polarization) and theoretical methods complemented by surface morphological examination with the aid of scanning electron microscopy (SEM) and electron dispersive X-ray spectroscopy...
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublicationElectromagnetic fields are quantized in a manifestly covariant way by means ofa class of reducible "center-of-mass N-representations" of the algebra of canonical commutationrelations (CCR). The four-potential Aa(x) transforms in these representations as aHermitian four-vector field in Minkowski four-position space (without change of gauge), butin momentum space it splits into spin-1 massless photons and two massless scalars. Whatwe...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublicationAmphotericin 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
PublicationHydrodynamic 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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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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Spectroscopic and quantum chemical study of phthalocyanines with 1,4,7-trioxanonyl moieties
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On the distillation of cryptographic key from multipartie entangled quantum states
PublicationCelem pracy było uzupełnienie ogólnego paradygmatu destylacji bezpiecznego klucza kryptograficznego z dwucząstkowych stanów splątanych, a w szczegolności znalezienie nowych konstrukcji stanów kwantowych o splątaniu związanym z niezerowym destylowanym kluczem kryptograficznym. Kolejnym celem pracy było uogólnienie powyższego paradygmatu dwucząstkowego na przypadek wielu cząstek. W szczególności sformułowanie definicji wielocząstkowych...
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Quantum chemical modelling of the process of lithium insertion into WO3 films
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The optimized Rayleigh–Ritz scheme for determining the quantum-mechanical spectrum
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Correlation and Entanglement in Elliptically Deformed Two-Electron Quantum Dots
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Quantum states representing perfectly secure bits are always distillable
PublicationW pracy pokazano, że ostatnio wprowadzone stany kwantowe reprezentujące perfekcyjnie bezpieczny bit klucza kryptograficznegooraz ich wielocząstkowe i wielowymiarowe uogólnienia zawsze reprezentują destylowalne splątanie. Podano ograniczenia dolne na wielkość destylowalnego splątania. Ponadto podano alternatywny dowód faktu, że koszt splątania jest ograniczeniem górnym na wielkość destylowalnego klucza kryptograficznego w dwucząstkowym...
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On entaglement distillation and quantum error correction of unknown states and channels.
PublicationBadano niezmienniczości splątania kwantowego oraz pojemności kwantowego kanału ze względu na ewentualną utratę informacji o pojedynczej kopii kwantowego stanu. Pokazano, że jeżeli dany kwantowy kanał ma pewne pojemności niezerowe, to odpowiadające mu stany posiadają niezerowe destylowalne splątanie. Postawiono pewne otwarte problemy dotyczące destylowalności splątania.
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The issues of quantum in empirical research on machines and other power systems
PublicationW pracy uzasadniono, że w badaniach naukowych systemów empirycznych, zwłaszcza maszyn jak również i innych urządzeń energetycznych, 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...
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Imitating Quantum Probabilities: Beyond Bell’s Theorem and Tsirelson Bounds
PublicationLocal hidden-variable model of singlet-state correlations discussed in M. Czachor, Acta Phys. Polon. A 139, 70, is shown to be a particular case of an infinite hierarchy of local hidden-variable models based on an infinite hierarchy of calculi. Violation of Bell-type inequalities can be interpreted as a `confusion of languages' problem, a result of mixing different but neighboring levels of the hierarchy. Mixing of non-neighboring...
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublicationArtykuł 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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Computer simulations of hearing aid acoustical system performance
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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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NUMERICAL SIMULATIONS OF GAP FLOW ABOVE ROTATING DISK
PublicationA 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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Broken-dam simulations using Smoothed Particle Hydrodynamics
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A concept of heterogeneous numerical model of concrete for GPR simulations
PublicationThe 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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CFD Simulations and Tests of a Prototype Flow Control Valve
PublicationIn 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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Application of a cellular automaton to simulations of granular flow in silos
PublicationA 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
PublicationArtykuł 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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Discrete simulations of a triaxial compression test for sand by DEM.
PublicationArtykuł 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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FE-simulations of a direct and a true simple shear test
PublicationPorównano 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.
PublicationW 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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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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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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Electrical Simulations of the SIS100 Superconducting Dipole and Quadrupole Circuits: Transients, Earthing and Failure Modes
PublicationThe 100 Tm superconducting synchrotron SIS100 is the main accelerator of the international Facility for Antiproton and Ion Research (FAIR) currently under advanced construction in Darmstadt, Germany. The SIS100 dipole circuit which creates the magnetic field required to bend the beam, consists of 108 dipoles distributed over six arc sections of the ring. The magnetic field for the beam focusing is generated by three individual...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Quantum chemical modeling (DFT) of active species on the VWO catalyst surface in various redox conditions
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