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Search results for: QUANTUM CHEMISTRY SIMULATIONS
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Quantitative assessment
PublicationThe main trends in the development of analytical chemistry are the determination of increasingly lower concentrations of analytes in samples with complex matrix composition (trace analysis). While the obtained analytical results must be reliable, which means that they must accurately (truly and precisely) reflect the actual content of analytes in a representative sample of the material object under study. However, it is an extremely...
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Mid-infrared spectroscopy for characterization of Baltic amber (succinite)
PublicationNatural Baltic amber (succinite) is the most appreciated fossil resin of the rich cultural traditions dating back to prehistoric times. Its unequivocal identification is extremely important in many branches of science and trades including archeology, paleontology, chemistry and finally mineralogical and gemological societies. Current methods of modification of natural succinite are more and more sophisticated making the identification...
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Expedited design of microstrip antenna subarrays using surrogate-based optimization
PublicationComputationally efficient simulation-driven design of microstrip antenna subarrays is presented. The proposed design approach aims at simultaneous adjustment of all relevant geometry parameters of the subarray, which allows us to take into account the effect of the feeding network on the subarray radiation pattern (in particular, the side lobe level, SLL). In order to handle a large number of variables involved in the design process,...
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Ship’s de-perming process using coils lying on seabed
PublicationA ship built from ferromagnetic steel disturbs the uniformity of the Earth’s magnetic field. Changes of ship’s signature are due to the magneto-mechanical interaction of the hull with the Earth’s magnetic field. The ship’s magnetic field can be detected by a magnetic naval mine. For this reason, the vessel has to be demagnetized. There are several methods of ship’s de-perming. The results of experimental and computer simulations...
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Global sensitivity analysis of membrane model of abdominal wall with surgical mesh
PublicationThe paper addresses the issue of ventral hernia repair. Finite Element simulations can be helpful in the optimization of hernia parameters. A membrane abdominal wall model is proposed in two variants: a healthy one and including hernia defect repaired by implant. The models include many uncertainties, e.g. due to variability of abdominal wall, intraabdominal pressure value etc. Measuring mechanical properties with high accuracy...
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Mechanism of Solute and Thermal Characteristics in a Casson Hybrid Nanofluid Based with Ethylene Glycol Influenced by Soret and Dufour Effects
PublicationThis article models a system of partial differential equations (PDEs) for the thermal and solute characteristics under gradients (concentration and temperature) in the magnetohydrodynamic flow of Casson liquid in a Darcy porous medium. The modelled problems are highly non-linear with convective boundary conditions. These problems are solved numerically with a finite element approach under a tolerance of 10−8. A numerical algorithm...
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Modelling of dielectric properties of BiNbO4-based microwave ceramics
PublicationIn the present paper results of the studies devoted to computer simulations of dielectric response of electroceramics in a frequency domain as well as analysis of the experimental data are given. As an object of investigations BiNbO4-based microwave ceramics was taken. Simulations of the hypothetical impedance response of the ceramic system were performed under assumption of the brick-layer model. A strategy for analysis and modelling...
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Verification of ESPAR Antennas Performance in the Simple and Calibration Free Localization System
PublicationThis paper presents the results of simulations and measurements of an indoor localization system that uses Electronically Steerable Parasitic Array Radiator (ESPAR) antennas with switched directional beam. Proposed antennas are dedicated for 2.4GHz ISM low-cost applications where determination of the incoming signal is required. The antennas performance is analyzed and verified with relation to positioning methods based on the...
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DAYLIGHT WITHIN A ROOM IN THE EYES OF ARCHITECTURE STUDENTS
PublicationA questionnaire was conducted to investigate how 140 architecture students apprise daylight conditions within the classrooms. The participants were requested to evaluate the luminous environment and their luminous comfort. They were also asked about light preferences and knowledge on daylight metrics and regulations. The students’ subjective appraisals results were compared with the experts’ assessment and the on-site illuminance...
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Entanglement-redistribution boxes
PublicationWe establish a framework to study the classical-communication properties of primitive local operations assisted by classical communication which realize various redistributions of entanglement, like, e.g., entanglement swapping. On the one hand, we analyze what local operations and how much classical communication are needed to perform them. On the other hand, we investigate whether and to what extent such primitives can help to...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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A Note on Fractional Curl Operator
PublicationIn this letter, we demonstrate that the fractional curl operator, widely used in electromagnetics since 1998, is essentially a rotation operation of components of the complex Riemann–Silberstein vector representing the electromagnetic field. It occurs that after the wave decomposition into circular polarisations, the standard duality rotation with the angle depending on the fractional order is applied to the left-handed basis vector...
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ZAAWANSOWANE SYMULACJE NUMERYCZNE MES DYNAMIKI MOSTÓW Z WYKORZYSTANIEM PROCEDURY EXPLICITE
PublicationDostęp do mocy obliczeniowej superkomputerów oraz możliwość wykorzystania nowoczesnych systemów, np. takich jak Ls-Dyna, pozwala na uzyskanie niezwykle szczegółowych rozwiązań bardzo skomplikowanych problemów inżynierskich. Zagadnienia te dotyczą zakresu statyki/stateczności jak i dynamiki dla rozbudowanych układów konstrukcyjnych zarówno w zakresie nieliniowości materiałowej jak i geometrycznej. Uzyskanie wiarygodnych wyników...
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Capon-like DoA estimator for rotating arrays
PublicationWe propose a nonparametric superresolution DoA estimator that is suitable for use with rotating arrays. The proposed method can be regarded as an extension of the Capon approach. We investigate its properties using computer simulations and present results obtained by processing of real world data.
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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Expedited Variable-Resolution Surrogate Modeling of Miniaturized Microwave Passives in Confined Domains
PublicationDesign of miniaturized microwave components is largely based on computational models, primarily, full-wave electromagnetic (EM) simulations. EM analysis is capable of giving an accurate account for cross-coupling effects, substrate and radiation losses, or interactions with environmental components (e.g., connectors). Unfortunately, direct execution of EM-based design tasks such as parametric optimization or uncertainty quantification,...
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Adaptacja akustyczna pomieszczenia wykładowego - studium przypadku
PublicationW niniejszej pracy przedstawiono analizę rozkładu pola akustycznego sali wykładowej znajdującej się w budynku Wydziału Elektroniki i Telekomunikacji Politechniki Gdańskiej. Badania przeprowadzono metodą pomiarową oraz symulacyjną z wykorzystaniem programu Odeon. Wybór parametrów oceny akustyki wnętrz sugerowany jest wymaganiami stawianymi pomieszczeniom lekcyjnym z zaznaczeniem multimedialnego charakteru wykładów prowadzonych...
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A Circuital Model of Electric Arc in a Circuit Breaker
PublicationThe paper presents a circuital model of arc in a circuit breaker. The model is intended to be used in simulations of the electric circuits transients. It was implemented in the ATP simulation program. The article presents also a few simulation examples of simple DC and AC circuit containing described arc model.
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Ground anchors diagnostic process based on elastic wave propagation method
PublicationThe paper is focused on analysis of elastic wave propagation in the context of diagnostics of ground anchors. Numerical simulations were performed to assess the possibility of evaluation of the anchorage quality. It was assumed that the quality and the load capacity of the anchor system directly depend on the length, on which mortar and steel cooperate.
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Estimation of groundwater recharge in a shallow sandy aquifer using unsaturated zone modeling and water table fluctuation method
PublicationQuantification of groundwater recharge is one of the most important issues in hydrogeology, especially in view of the ongoing changes in climate and land use. In this study, we use numerical models of 1D vertical flow in the vadose zone and the water table fluctuation (WTF) analysis to investigate local-scale recharge of a shallow sandy aquifer in the Brda outwash plain in northern Poland. We show that these two methods can be...
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Remote Sensing Methods In the Study of the Impact of Long-Term Process of Sulphur Mining on Environmental Changes of the Carpathian Foreland
PublicationThe paper presents research on the extent of impact of sulphur mining process and post-mining activities upon properties of selected elements of the environment, as well as the assessment of the influence of indirect effects resulting from many years' process of exploitation of sulphur deposits in the areas of the Carpathian Foreland (south-east Poland). Within the scope of research conducted, the assessment of the extent of...
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Microwave treatment in waste rubber recycling – recent advances and limitations
PublicationEnvironmentally-friendly microwave heating is increasingly used in polymer chemistry and technology. The selectivity and highly efficiency in the heat transfer present a huge advantage in systems based on recycling, improving their productivity and economic competitiveness. In case of the industrial recycling of waste rubbers, especially end-of-life tires, microwave-induced devulcanization and pyrolysis are nowadays considered...
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Analysis of odor interactions in ternary gas mixtures using electronic nose
PublicationIn recent years there has been a noticeable increase in interest in the use of electronic noses in analytical chemistry. These devices perform a holistic analysis of the gas mixtures composition, without the separation and identification of its individual components. For this reason e-noses are increasingly replacing the conventional olfactometers, due to the significantly shorter analysis time and possible automation. In the work...
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Hydrogen production from wood waste by mean of dark fermentation
PublicationThe utilization of wood wastes in clean and green chemistry method like by mean of dark fermentation, is a highly desired solution of waste management. In the article model for the estimation hydrogen potential of wood waste is given. The model has been used to calculate the potential theoretical hydrogen mass that can be produced from wood wastes in Pomerania and Silesia: pine, spruce, fir, beech and oak. In the introduction,...
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Polyisocyanates from Sustainable Resources
PublicationIsocyanates, next to polyols, constitute the major components essential for polyurethane (PU) production. They have a significant impact on physicochemical, mechanical, and thermal properties of PU materials. They also have an impact on those materials’ purposes, forms, textures, and other features. The available and used isocyanates are of a petrochemical origin. With the development of a trend toward green chemistry in the science...
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Comparative Evaluation of Multicoil Inductive Power Transfer Approaches Based on Z-source Network
PublicationThis paper describes comparative evaluation between wireless power transfer topologies with utilization of Z-source network. Paper describes components calculation method. List of open-loop, close-loop simulations were conducted to compare both topologies. Spectrum of signals is also researched.
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An Efficient Simulation Method of Massive MIMO Antenna Arrays used in 5G Mobile Phones
PublicationThis paper deals with a model-order reduction method, applied to speed-up the simulations of MIMO antenna arrays, performed by means of finite element method. The obtained results of the numerical tests show that the described technique is reliable and considerably increases the efficiency of the standard finite element method.
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublicationElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublicationWe study the entropy production that is associated with the growing or shrinking of a small granule in, for instance, a colloidal suspension or in an aggregating polymer chain. A granule will fluctuate in size when the energy of binding is comparable to k_{B}T, which is the “quantum” of Brownian energy. Especially for polymers, the conformational energy landscape is often rough and has been commonly modeled as being self-similar...
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Kagome Lattice Promotes Chiral Spin Fluctuations
PublicationDynamical spin fluctuations in magnets can be endowed with a slight bent toward left- or right-handed chirality by Dzyaloshinskii-Moriya interactions. However, little is known about the crucial role of lattice geometry on these chiral spin fluctuations and on fluctuation-related transport anomalies driven by the quantum-mechanical (Berry) phase of conduction electrons. Via thermoelectric Nernst effect and electric Hall effect experiments,...
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Fluorescence of p-hydroxyazobenzocrowns – Tautomeric equilibrium effect
PublicationThe spectroscopic properties of a series of para-hydroxyazobenzocrowns, including three novel compounds, were investigated using UV–Vis absorption and emission spectroscopy. This study presents, for the first time, determined quantum yield (QY) values for macrocycles of this category, ranging between 0.122 and 0.195. The highest values were obtained for crowns bearing two phenyl substituents in benzene rings. The impact of aromatic...
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Model and laboratory simulation of a induction motor for diagnostic purposes
PublicationStatistics say that bearings are this part of induction motors which is most susceptible to damage. The equipment employed for bearing diagnostics usually makes use of vibrations as the criterion for technical condition of the bearings. A faulty bearing results in additional motor vibrations. They are reflected in the harmonic content of stator currents. In certain operating conditions the current signal is the sole source of information...
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Comprehensive dimension scaling of multi-band antennas for operating frequencies and substrate parameters
PublicationIn this paper, low-cost and comprehensive redesign of multi-band antennas with respect to the operating frequencies and material parameters of the substrate is presented. Our approach exploits an inverse surrogate model identified based on a set of reference designs optimized at the level of coarse-discretization EM simulations of the antenna at hand. An iterative correction procedure is also implemented to account for the initial...
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Numerical analysis of chip removing system operation in circular sawing machine using CFD software
PublicationPaper presents the analysis of the results of numerical simulations of the air flow process of wood chips removing system in the circular sawing machine. The attention is focused on the upper cover and bottom shelter of the chip removing system. Within the framework of the work a systematic numerical modeling of the air flow distribution in the cover and shelter during operation of the selected rotational speed of saw blade with...
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Overheating of underground power cable line due to its partial exposition to solar radiation
PublicationCurrent-carrying capacity of underground power cable lines depends, among others, on thermal resistivity of the soil and cables layout: trefoil formation, flat formation with or without spacing. If conditions for heat transfer in the ground are favorable, the current-carrying capacity is relatively high. Therefore, it generates risk of the power cables overheating, if part of the cable line is located vertically in the air, to...
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CFD-based evaluation of current-carrying capacity of power cables installed in free air
PublicationEvaluation of current-carrying capacity of power cables and selection of cross-sectional area of their conductors are mainly performed in accordance with requirements of EN, IEC or IEEE standards. However, these standards do not provide all methods of cables installation and location which occur in practice. Thus, in some cases, performance of advanced modeling of various thermal phenomena, affecting power cables current-carrying...
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The Impact of Sloshing Liquids on Ship Stability for Various Dimensions of Partly Filled Tanks
PublicationLiquid sloshing phenomenon taking place in partly filled ships' tanks directly affects the stability of a vessel. However, only static calculations are carried out onboard ships nowadays and static transfer of liquid weight is taken into account in the course of routine stability calculation. The paper is focused on a dynamic heeling moment due to liquid sloshing in tanks onboard ships. A number of numerical simulations of liquid...
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A Method of Assessment of the Liquid Sloshing Impact on Ship Transverse Stability
PublicationLiquid sloshing phenomenon taking place in partly filled ships? tanks directly affects the stability of a vessel. However, only static calculations are carried out onboard ships nowadays and static transfer of liquid weight is taken into account in the course of routine stability calculation. The paper is focused on a dynamic heeling moment due to liquid sloshing in tanks onboard ships. The set of numerical simulations of liquid...
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Light-Powered Starter for Micro-Power Boost DC–DC Converter for CMOS Image Sensors
PublicationThe design of a starter for a low-voltage, micro-power boost DC–DC converter intended for powering CMOS image sensors is presented. A unique feature of the starter is extremely low current, below 1 nA, supplying its control circuit. Therefore, a high-voltage (1.3 V) configuration of series-connected photovoltaic diodes available in a standard CMOS process or a small external LED working in photovoltaic mode can be used as an auxiliary...
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Rapid antenna design optimization using shape-preserving response prediction
PublicationAn approach to rapid optimization of antennas using the shape-preserving response-prediction (SPRP) technique and coarsediscretization electromagnetic (EM) simulations (as a low-fidelity model) is presented. SPRP allows us to estimate the response of the high-fidelity EM antenna model, e.g., its reflection coefficient versus frequency, using the properly selected set of so-called characteristic points of the low-fidelity model...
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Numerical Determination of the Load-Bearing Capacity of a Perforated Thin-Walled Beam in a Structural System with a Steel Grating
PublicationThis article presents the results of numerical simulations of a structural system consisting of steel perforated thin-walled beams and a steel grating. The simulations were conducted using the finite element method. The analysis took into account physical and geometric nonlinearity as well as the contact between the steel grating and the beams. The main goal of the research was to develop load-bearing curves for the main beam in...
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Crank–Nicolson FDTD Method in Media Described by Time-Fractional Constitutive Relations
PublicationIn this contribution, we present the Crank-Nicolson finite-difference time-domain (CN-FDTD) method, implemented for simulations of wave propagation in media described by time-fractional (TF) constitutive relations. That is, the considered constitutive relations involve fractional-order (FO) derivatives based on the Grünwald-Letnikov definition, allowing for description of hereditary properties and memory effects of media and processes....
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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublicationTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Reemission of inorganic pollution from permafrost? A freshwater hydrochemistry study in the lower Kolyma basin (North-East Siberia)
PublicationPermafrost regions are under particular pressure from climate change resulting in widespread landscape changes, which impact also freshwater chemistry. We investi- gated a snapshot of hydrochemistry in various freshwater environments in the lower Kolyma river basin (North-East Siberia, continuous permafrost zone) to explore the mobility of metals, metalloids and non-metals resulting from permafrost thaw. Partic- ular attention...
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Analiza właściwości emiterów impulsowych pola elektromagnetycznego
PublicationW pracy przedstawiono analizę porównawczą wybranych emiterów pola elektromagnetycznego w oparciu o badania symulacyjne. Badane emitery różnią się kształtem i rozmiarem elementów składowych. Analiza dotyczy właściwości impulsów pola elektromagnetycznego. Porównano właściwości kierunkowe, efektywności emisji oraz częstotliwości własne emiterów. Wskazano na najbardziej korzystną z punktu widzenia tych parametrów konstrukcje emitera.
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Magnetic signatures of land vehicles
PublicationThe results of numerical simulations of the magnetic field surrounding of land vehicles' models have been presented in this paper. Vehicle containing of ferromagnetic elements distorts the Earth's magnetic field. This distortion can be measured by magnetometers. It is possible to detect and identify an object on the basis of its magnetic signature.
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Problematyka dotycząca zapewnienia fotostabilności substancji leczniczych w postaciach leku
PublicationUV and visible radiation may influence on the stability of some active pharmaceutical ingredients and in a consequence destabilizes such medicinal products, causes changesin its physicochemical properties also with negative pharmacological and sometimes even toxic effects. For this reason it is important to conduct the routine testing photostability. The knowledge of chemistry and technology as well as some methods of...
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Development of novel smartphone-based methods of wine quality assessment
PublicationThe doctoral dissertation concerns the development of novel smartphone-based analytical methods of wine quality evaluation, which would be in line with the stipulations of green and equitable analytical chemistry. This solution is based on the analysis of biogenic amines and selected bioactive compounds. The dissertation is based on four articles containing the results of research which led to the development of smartphone-based...
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Modulated crystal structures - periodicity in more than three dimensions
PublicationThe initial definition of a crystal was that it is an object with flat faces. When diffraction studies were developed it turned out that crystal consists of a highly ordered particles and it is possible to isolate a small unique part of their structure - a unit cell - and the definition has been changed to rely on this fact. Nowadays by a crystal we mean any solid having an essentially discrete diffraction diagram. It is because...
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Green aspects of techniques for the determination of pesticides in fruits and vegetables
PublicationApplied all over the world, pesticides are some of the most dangerous pollutants of the environment because of their stability, mobility, their ability to accumulate in the environment and their consequent long-term adverse effects on living organisms in general and human health in particular. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical...