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Wyniki wyszukiwania dla: 1D AND 2D ADVECTION-DIFFUSION EQUATION
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Copper(I) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
PublikacjaReaction of copper(I) halides with chiral dithiodianthranilidesmdtaandbdtaafforded polymeric complexeswhere polynuclear CuX clusters were linked together by ditopic bridging ligands into 1D chains or 2D layerstructures. In the case of racemic ligands double stranded chain polymers were formed where the Cu4X4(X = I or Br) cores are connected by enantiomeric pairs of the ditopic ligands. In contrast, a homochiralmdtaligand created...
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Balance errors in numerical solutions of shallow water equations
PublikacjaThe analysis of the conservative properties of the shallow water equations is presented in the paper. The work focuses on the consistency of numerical solution of these equations with the conservation laws of mass and momentum. The investigations involve two different conservative forms which are solved by an implicit box scheme. The theoretical analysis supported by numerical experiments is carried out for rectangular channel...
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Determination of magnetisation conditions in a Double-Core Barkhausen Noise measurement set-up
PublikacjaThe magnetic Barkhausen effect is useful forassessing 1D and 2D stress states of ferromagnetic steelobjects. However, its extension to technically importantmaterials, such as duplex anisotropic steels, remains challenging. The determination of magnetisation inside the studied object and the electromagnet for various geometries, materials and magnetisation angles is a key issue.Three-dimensional, dynamic finite element analysis...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublikacjaThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Assessing groundwater vulnerability to pollution in the Puck region (denudation moraine upland) using vertical seepage method
PublikacjaDegradation of groundwater quality can cause a serious water supply and environmental problems. The identify of potential groundwater pollution can be determined by assessment of groundwater vulnerability method. The assessment of groundwater vulnerability to pollution was based on estimation of migration time of potential conservative contamination through the vadose zone. Area of investigation is a type of denudation moraine...
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Ionic liquid as morphology-directing agent of two-dimensional Bi2WO6: New insight into photocatalytic and antibacterial activity
PublikacjaAn efficient and durable utilization of light to drive photocatalytic reactions still requires the overcoming of barriers. Herein, two-dimensional (2D) ultrathin IL_Bi2WO6 (IL_BWO) photocatalysts were prepared for the first time via ionic liquid-assisted hydrothermal route by adjusting the amount of tetrabutylammonium chloride [TBA][Cl], synthesis temperature and duration. IL played the role of morphology-directing agent given...
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Deterministic versus stochastic modelling of unsaturated flow in a sandy field soil based on dual tracer breakthrough data
PublikacjaThe 216 km2 Neuenhagen Millcreeck catchment can be characterized as a drought sensitive landscape in NE Germany. It is therefore a fundamental human interest to understand how water that fell as precipitation moves through the unsaturated soils and recharges groundwater. Additionally, a better knowledge of nutrient transport from soil to groundwater is important also, especially in landscapes with light sandy soils. For a better...
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Oxidation kinetics of Zircaloy-4 alloy at 673 K determined by GDOES technique
PublikacjaOxidation of zirconium alloys is a process that takes place during the operation of nuclear reactors and is essential for assessing the durability of fuel claddings. The present study was aimed to determine the oxidation kinetics of the Zircaloy-4 alloy using GDOES (glow discharge optical emission spectroscopy) at temperature 673 K corresponding to the conditions of use of fuel pellets. The tests were performed on non-oxidized...
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Towards sugar-derived polyamides as environmentally friendly materials
PublikacjaAs part of our ongoing study investigating isohexide-based polyamides, we have synthesized isosorbide(bis(propan-1-amine)) (DAPIS) and studied its reactivity in the polymerization towards fully biobased polyamides. Polycondensation of nylon salts with various contributions of DAPIS afforded a family of homo- and copolyamides, which were characterized using complementary spectroscopic techniques. The chemical structure of the materials...
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Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
PublikacjaUsing 1H-imidazole-4-carboxylic acid (4imCOOH) and 1H-pyrazole-3-carboxylic acid (3pyrCOOH) coordination polymers [Pb(4imCOO)2(H2O)]n (1) and [Pb2(3pyrCOO)4]n (2) were constructed. Obtained polymers were characterized via FT-IR, X-ray, PL and TG methods. The coordination polyhedron around Pb(II) in 1 is described as distorted pentagonal pyramid with hemidirected coordination sphere (based on DFT calculations). Compound 2 consists...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublikacjaThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Kontrola parametrów obwodu wymuszającego w quasi-statycznych magnetycznych badaniach nieniszczących stali, cz. I: Model analityczny i 2D
PublikacjaW artykule zaprezentowane zostało dwuwymiarowe modelowanie Metodą Elementów Skończonych (MES) układu do badań nieniszczących (ang. non-destructive testing, w skrócie NDT), składającego się z elektromagnesu jarzmowego i płyty ferromagnetycznej magnesowanej w sposób quasi-statyczny. Wykazane zostały ograniczenia stosowalności opartych na równaniach Maxwella obliczeń analitycznych 1D, które przynoszą zadowalające wyniki jedynie w...
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublikacjaBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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Chiral analysis of chloro intermediates of methylamphetamine by one-dimensional and multidementional NMR and GC/MS
PublikacjaImpurity profiling and classification of abused drugs using chiral analytical techniques is of particular interest and importance because of the additional information obtained fromthis approach. When these methods are applied to the synthesis of illicitly used substances, they can supply valuable information about the conditions/chemicals used in the synthesis. We have applied GC and NMR methods to the study of intermediates found...
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Nutrient transport and acquisition by diatom chains in a moving fluid
PublikacjaThe role of fluid motion in delivery of nutrients to phytoplankton cells is a fundamental question in biological and chemical oceanography. In the study of mass transfer to phytoplankton, diatoms are of particular interest. They are non-motile, are often the most abundant components in aggregates and often form chains, so they are the ones expected to benefit most from enhancement of nutrient flux due to dissipating turbulence....
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublikacjaDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Thermomagnetic behavior of a semiconductor material heated by pulsed excitation based on the fourth-order MGT photothermal model
PublikacjaThis article proposes a photothermal model to reveal the thermo-magneto-mechanical properties of semiconductor materials, including coupled diffusion equations for thermal conductivity, elasticity, and excess carrier density. The proposed model is developed to account for the optical heating that occurs through the semiconductor medium. The Moore–Gibson–Thompson (MGT) equation of the fourth-order serves as the theoretical framework...
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Numerical simulation of cold flow and combustion in a swirl stabilized combustor
PublikacjaA numerical simulation model was developed to investigate the cold flow and combustion using Ansys FLUENT 2021R1. The governing equations were solved using the pressure-based method, and pressure–velocity coupling was performed using the SIMPLE method. To model the turbulent process, the RSM model was used. Non-premixed model is chosen to solve the chemical kinetics between fuel and oxigen. Radiation heat transfer was calculated...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Implementation of Solute Transport in the Vadose Zone into the “HYDRUS Package for MODFLOW”
PublikacjaThe “HYDRUS package for MODFLOW” is an existing MODFLOW package that allows MODFLOW to simultaneously evaluate transient water flow in both unsaturated and saturated zones. The package is based on incorporating parts of the HYDRUS‐1D model (to simulate unsaturated water flow in the vadose zone) into MODFLOW (to simulate saturated groundwater flow). The coupled model is effective in addressing spatially variable saturated‐unsaturated...
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Variable Data Structures and Customized Deep Learning Surrogates for Computationally Efficient and Reliable Characterization of Buried Objects
PublikacjaIn this study, in order to characterize the buried object via deep-learning-based surrogate modeling approach, 3-D full-wave electromagnetic simulations of a GPR model has been used. The task is to predict simultaneously and independent of each characteristic parameters of a buried object of several radii at different positions (depth and lateral position) in various dispersive subsurface media. This study has analyzed variable...
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Buried Object Characterization by Data-Driven Surrogates and Regression-Enabled Hyperbolic Signature Extraction
PublikacjaThis work addresses artificial-intelligence-based buried object characterization using FDTD-based electromagnetic simulation toolbox of a Ground Penetrating Radar (GPR) to generate B-scan data. In data collection, FDTD-based simulation tool, gprMax is used. The task is to estimate geophysical parameters of a cylindrical shape object of various radii, buried at different positions in the dry soil medium simultaneously and independently...
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Effect of Surface Treatment of Halloysite Nanotubes (HNTs) on the Kinetics of Epoxy Resin Cure with Amines
PublikacjaThe epoxy/clay nanocomposites have been extensively considered over years because of their low cost and excellent performance. Halloysite nanotubes (HNTs) are unique 1D natural nanofillers with a hollow tubular shape and high aspect ratio. To tackle poor dispersion of the pristine halloysite (P-HNT) in the epoxy matrix, alkali surface-treated HNT (A-HNT) and epoxy silane functionalized HNT (F-HNT) were developed and cured with...
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Heterogeneous oxidation of highly boron-doped diamond electrodes and its influence on the surface distribution of electrochemical activity
PublikacjaThe electrochemical active surface area (EASA) of polycrystalline boron-doped diamond (BDD) electrodes is heterogeneous and can be affected by numerous factors. There is a strong need for proper consideration of BDD heterogeneity in order to improve this material's range of application in electrochemistry. Localized changes in surface termination due to the influence of oxidation agent result in increased surface resistance. The...
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Mechanical exfoliation and layer number identification of single crystal monoclinic CrCl3
PublikacjaAfter the recent finding that CrI3, displays ferromagnetic order down to its monolayer, extensive studies have followed to pursue new two-dimensional (2D) magnetic materials. In this article, we report on the growth of single crystal CrCl3 in the layered monoclinic phase. The system after mechanical exfoliation exhibits stability in ambient air (the degradation occurs on a time scale at least four orders of magnitude longer than...
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Ionic liquids for nano- and microstructures preparation. Part 2: Application in synthesis
PublikacjaIonic liquids (ILs) are widely applied to prepare metal nanoparticles and 3D semiconductor microparticles. Generally, they serve as a structuring agent or reaction medium (solvent), however it was also demonstrated that ILs can also play a role of a co-solvent, metal precursor, reducing as well as surface modifying agent. The crucial role and possible types of interactions between ILs and growing particles have been presented in...
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Otrzymywanie, właściwości i struktura w ciele stałym tiosiarczanów amoniowych oraz związków pokrewnych
PublikacjaW pracy doktorskiej otrzymywano tiosiarczany amoniowe i związki pokrewne, takie jak politioniany amoniowe czy S-alkilotiosiarczany oraz scharakteryzowano otrzymane związki. Praca o charakterze podstawowym ma na celu systematyczne przebadanie tytułowych soli, co umożliwi znalezienie szerszego zastosowania dla tej grupy związków. W części literaturowej opisano siarkę oraz jej znane związki tlenowe, a w szczególności tiosiarczany,...