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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Macromodels for efficient FEM simulations of waveguides and resonators
PublicationThis paper introduces a novel technique for enhancing the efficiency of the finite element method (FEM) by incorporating special modules, called macromodels, into the standard eigenvalue formulation. The number of unknowns in the separated macromodel subdomain can be significantly reduced by orthogonal projection, using the efficient nodal order reduction algorithm. The idea of macromodels implementation is demonstrated on a simple...
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The investigation of the effects of counterions in protein dynamics simulations
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Numerical simulations of S700MC laser and hybrid welding
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Technical Engine for Democratization of Modeling, Simulations, and Predictions
PublicationComputational science and engineering play a critical role in advancing both research and daily-life challenges across almost every discipline. As a society, we apply search engines, social media, and se- lected aspects of engineering to improve personal and professional growth. Recently, leveraging such aspects as behavioral model analysis, simulation, big data extraction, and human computation is gain- ing momentum. The nexus...
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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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The influence of different glycerine purities on chemical recycling process of polyurethane waste and resulting semi‐products
PublicationChemical 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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Effect of Impoundment on Physico-chemical Properties of Water in the Flowing through stream, the Case of the Turawa Reservoir
PublicationThe 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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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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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.
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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Physical-chemical processes of diamond grinding
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Chemical composition analysis and authentication of whisky
PublicationW 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
PublicationBottled 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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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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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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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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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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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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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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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe 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
PublicationMicrobes 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
PublicationThe 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
PublicationDepleting 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
PublicationAppropriate 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
PublicationThis 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
PublicationThis 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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Physical and chemical basis of energy generation - GT 2021-2022
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Study of Phase and Chemical Composition of Bi1-xNdxFeO3 Powders Derived by Pressureless Sintering
PublicationIn 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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Optical and chemical characterization of thin TiNx films deposited by DC-magnetron sputtering
PublicationThin 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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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe 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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Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublicationThe 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...
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Chemical, thermal and laser processes in recycling of photovoltaic silicon solar cells and modules
PublicationIn recent years, photovoltaic power generation systems have been gaining unprecedented attention as an environmentally beneficial method to solve the energy problem. From the economic point of view the pure silicon, which can be recapture from the used cells, is the most important material due to its cost and shortage. In the paper selected methods of used or damaged module and cells recycling and experimental results are presented....
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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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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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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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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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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 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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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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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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Raman Spectra Measurements for Chemical Identifications - Aspect of Uncertainty Sources and Reduction of Their Effects
PublicationRaman spectrometers enable fast and non-contact identification of examined chemicals. These devices measure Raman spectra and compare with the spectra database to identify unknown and often illicit chemicals (e.g. drugs, explosives) usually without any sample preparation. Raman spectra measurements are a challenge due to noise and interferences present outside the laboratories (field applications). The design of a portable Raman...
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Computer simulations of hearing aid acoustical system performance
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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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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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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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Broken-dam simulations using Smoothed Particle Hydrodynamics
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