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Search results for: QUANTUM MATTER CHEMISTRY
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Ionic liquids in extraction techniques: Determination of pesticides in food and environmental samples
PublicationThe intensive use of pesticides in agricultural practices has promoted the appearance of environmentaland public health problems. Due to that, scientists face challenges with developing simple, fast, sensitive,selective, and low-cost methods dedicated to determining pesticide residues in food and environmentalsamples. Following thefifth principle of Green Analytical Chemistry, chemists are searching for greeneralternatives for...
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Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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On thermal stability of topological qubit in Kitaev's 4D model
PublicationWe analyse stability of the four-dimensional Kitaev model-a candidate for scalable quantum memory - in finite temperature within the weak coupling Markovian limit. It is shown that, below a critical temperature, certain topological qubit observables X and Z possess relaxation times exponentially long in the size of the system. Their construction involves polynomial in system size algorithm which uses as an input the results of...
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Collective Uncertainty Entanglement Test
PublicationFor a given pure state of a composite quantum system we analyze the product of its projections onto aset of locally orthogonal separable pure states. We derive a bound for this product analogous to theentropic uncertainty relations. For bipartite systems the bound is saturated for maximally entangled statesand it allows us to construct a family of entanglement measures, we shall call collectibility. As thesequantities are experimentally...
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Progress towards a unified approach to entanglement distribution
PublicationEntanglement distribution is key to the success of secure communication schemes based on quantum mechanics, and there is a strong need for an ultimate architecture able to overcome the limitations of recent proposals such as those based on entanglement percolation or quantum repeaters. In this work we provide a broad theoretical background for the development of such technologies. In particular, we investigate the question of whether...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publication2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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Pesticide Analysis of Bee and Bee Product Samples
PublicationBee products possess therapeutic properties and are the source of many essential trace elements,which is why they are regarded as valuable food products. Honey bees may bring to thehive numerous contaminants deposited on the plants they visit, including pesticide withoutxenobiotics. The large-scale application of pesticides in agriculture and horticulture can lead tomass mortality among bees, and the chemicals find their way into...
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NO-BROADCASTING OF NON-SIGNALLING BOXES VIA OPERATIONS WHICH TRANSFORM LOCAL BOXES INTO LOCAL ONES
PublicationWe deal with families of probability distributions satisfying non-signalling condition, called non-signalling boxes and consider a class of operations that transform local boxes into local ones (the one that admit LHV model). We prove that any operation from this class cannot broadcast a bipartite non-local box with 2 binary inputs and outputs. We consider a function called anti-Robustness which can not decrease under these operations....
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Optoelectronic and non-linear optical properties of Lu-doped AgGaGe3Se8 crystallites
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Lattice-commensurate skyrmion texture in a centrosymmetric breathing kagome magnet
PublicationSkyrmion lattices (SkL) in centrosymmetric materials typically have a magnetic period on the nanometer-scale, so that the coupling between magnetic superstructures and the underlying crystal lattice cannot be neglected. We reveal the commensurate locking of a SkL to the atomic lattice in Gd3Ru4Al12 via high-resolution resonant elastic x-ray scattering (REXS). Weak easy-plane magnetic anisotropy, demonstrated here by a combination...
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The role of low-energy electrons in the charging process of LISA test masses
PublicationThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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Shrinking-shifting and amplifying-shifting device using transformation optics
PublicationBased on transformation optics (TO), this paper uses geometric divisions and linear coordinate transformations to design “shrinking-shifting—and reshaping”, and “amplifying-shifting—and reshaping” devices. The proposed devices can reshape the sizes and locations of the wrapped-objects inside the core-region. The shrinking-shifting device shrinks the larger object into a smaller one and shifts it to different location, whereas the...
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Rzeczywistość rozszerzona – potencjał w kształceniu (przyszłych) pomorskich inżynierów
PublicationEdukacja młodzieży w zakresie nauk eksperymentalnych – takich jak chemia i fizyka – stanowi obecnie w obliczu ograniczeń zaplecza dydaktycznego w szkołach ogromne wyzwanie. Placówki edukacyjne nie posiadają często odpowiednich laboratoriów, lecz dysponują pracowniami komputerowymi. W ramach Projektu EDUAR, współfinansowanego przez NCBiR, przeprowadzono badania w 20 szkołach – po 10 z obszarów wiejskich i miejskich, podczas których...
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Miniaturized solid phase microextratcion
PublicationWithout any doubt analytical laboratories have an essential role in environmental protection due to the fact that they takes an active part in the monitoring pollutants present in air, water or soil. From the other side, the analytical activity is involved in the generation of toxic waste what is associated with the use of not eco-friendly reagents and solvents. For these reasons, green analytical chemistry (GAC) was introduced...
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Extraction with environmentally friendly solvents
PublicationThe ever-increasing demand for determining compounds at low concentration levels in complex matrices requires a preliminary step of analytes isolation/enrichment in order to employ a detection technique characterized by high sensitivity at low LOQ. Sample preparation is considered as crucial part of analytical procedures. Previously the parameter of “greenness” is as important as selectivity in order to avoid using harmful organic...
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Comparative Greenness Evaluation
PublicationGreenness of analytical procedure is multivariable aspect as many greenness criteria should be taken into consideration. On the other hand, modern analytical chemistry offers dozens of analytical procedures, based on different sample preparation and final determination techniques that are used for the determination of a given analyte in a given matrix. For such complex decision-making processes, multi-criteria decision analysis...
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublicationRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
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OCENA WŁAŚCIWOŚCI STALI STOSOWANEJ W STARYCH OBIEKTACH KOLEJOWYCH
PublicationThe scope of the paper is to give an introduction to the assessment subject matter of steel properties used in old railway bridges. The mechanical and chemical properties of construction steel extracted from old steel bridges are generally investigated by tensile tests, impact tests through the Charpy pendulum impact V-notch, and an optical emission spectrometer. Besides descriptions of the tests, the chosen chemical and mechanical...
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Recent Developments in the Synthesis of Unsymmetrical Disulfanes (Disulfides). A Review
PublicationThe synthesis of unsymmetrical disulfanes is an important transformation in organic synthesis and medicinal chemistry. The current review is intended to summarize achievements in the synthesis of unsymmetrical disulfanes over the last decade (2004–2014).
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Determination of aminoglycoside antibiotics: current status and future trends
PublicationThe use of aminoglycoside antibiotics is prevalent in medicine and agriculture. Their overuse increases their mobility in the environment, resulting in a need for reliable methods for their determination in a variety of matrices. However, the properties of aminoglycosides, in particular their high polarity, make the development of such methods a non-trivial task, inciting researchers to tackle this complex issue from different...
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Teleportation of geometric structures in 3D
PublicationThe simplest quantum teleportation algorithms can be represented in geometric terms in spaces of dimensions 3 (for real state vectors) and 4 (for complex state vectors). The geometric representation is based on geometric-algebra coding, a geometric alternative to the tensor-product coding typical of quantum mechanics. We discuss all the elementary ingredients of the geometric version of the algorithm: geometric analogs of states...
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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance
PublicationWe investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide accurate and absolute cross-sections values. The main goal of this study is to provide a comprehensive analysis of methanol electronic-state spectroscopy by employing high-resolution vacuum ultraviolet (VUV) photoabsorption measurements together with state-of-the-art quantum chemical calculation methods. The VUV spectrum reveals several new features...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublicationWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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Coacervative extraction as a green technique for sample preparation for the analysis of organic compounds
PublicationOne of the present trends in analytical chemistry is miniaturization, which is one of the methods of green analytical chemistry application. A particular emphasis is placed on the elimination of the use of large amounts of organic solvents which are toxic and harmful to the environment, maintaining high efficiency of the extraction process, high recovery values and low values of quantification (LOQ) and detection (LOD) limits....
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The role of water in deep eutectic solvent-base extraction
PublicationDeep eutectic solvents (DESs) are currently being used in different sectors, such as electrochemistry, electrodeposition, organic synthesis, nanoparticle preparation, bioactive compound separation, etc. Their use in analytical chemistry has only recently begun to expand. Despite the publication of a sufficient number of DES-based analytical extraction procedures, some details, such as interaction of DESwith the sample and target...
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A total scoring system and software for complex modified GAPI (ComplexMoGAPI) application in the assessment of method greenness
PublicationEvaluating analytical methods with innovative metrics is essential to ensure the effectiveness of analytical procedures. Various approaches have been proposed to assess the performance of an analytical method and its environmental consequences, as sustainable environment and green chemistry ideology are of high importance nowadays. Considering greenness evaluation of developed analytical procedures, Green Analytical Procedure Index...
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Catch an innovation
PublicationEnforcement of innovation is often seen as something imperceptible, something that one can't learn. This article is trying to approve that organizations can learn how to deploy innovations.The knowledge can be saved in such matter that it will be possible to reuse it later.
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Robust amplification of Santha-Vazirani sources with three devices
PublicationWe demonstrate that amplification of arbitrarily weak randomness is possible using quantum resources. We present a randomness amplification protocol that involves Bell experiments. We find a Bell inequality which can amplify arbitrarily weak randomness and give a detailed analysis of the protocol involving it. Our analysis includes finding a sufficient violation of Bell inequality as a function of the initial quality of randomness....
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Synergistic effect of multi walled carbon nanotubes and reduced graphene oxides in natural rubber for sensing application
PublicationUtilizing the electrical properties of polymer nanocomposites is an important strategy to develop high performance solvent sensors. Here we report the synergistic effect of multi walled carbon nanotubes (MWCNTs) and reduced graphene oxide (RGO) in regulating the sensitivity of the naturally occurring elastomer, natural rubber (NR). Composites were fabricated by dispersing CNTs alone and together with exfoliated RGO sheets (thermally...
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Force-induced structural changes in non-sulfated carrageenan based oligosaccharides – a theoretical study
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Transport properties of aqueous ionic liquid microemulsions: influence of the anion type and presence of the cosurfactant
PublicationTransport properties, viz. specific conductivity, dynamic viscosity and apparent diffusion coefficients, were measured as a function of water content in aqueous ionic liquid microemulsions containing 1-butyl-3- methylimidazolium hexafluorophosphate, [BMIM][PF6] and bis(trifluoromethanesulphonyl)imide, [BMIM][Tf2N], stabilized by the nonionic surfactant TX-100, or its mixture with a cosurfactant, i.e. butanol. The investigation covered...
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Emulsification alters simulated gastrointestinal proteolysis of β-casein and β-lactoglobulin
PublicationWe have studied the effect of the adsorption of milk proteins at the oil-water interface on their digestibility in simulated gastrointestinal environment. The investigations aimed to characterize how both the breakdown of the adsorbed proteins and the interactions with physiological surfactants, phosphatidylcholine (PC) and bile salts (BS), influence structural transformations of model, protein-stabilized food emulsions in the...
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Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations
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Breakdown of Adiabatic Superconductivity in Ca-Doped h-BN Monolayer
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Antagonist adhesion effects due to variable substrate surface
PublicationThe effects of variability of intrinsic adhesion within a joint have been studied using a single cantilever beam (SCB) test. Fracture energy was found not to be a simple function of relative areas of 2 surface pre-treatments: a 'weak' zone decreased strength more than expected from simple, additive considerations. By severing the adhesive along the strong-weak transition, fracture energy increased.The prior antagonist effect appears...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublicationPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Modelling of concrete behaviour in uniaxial compression and tension with DEM.
PublicationW artykule omowiono wyniki modelowania betonu podczas jednoosiowego sciskania i rozciagania stosujac metode elementów dyskretnych. Beton zostal opisany jako material 3-fazowy (kruszywo, zaprawa cementowa i strefy kontaktu). Szczegolna uwage zwrocono na zjawiska mikro-strukturalne na poziomie kruszywa (lancuchy sil, wiry, obroty ziaren). Wyniki numeryczne zostaly porownano z wynikami badan doswiadczalnych.
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FE-studies on shear localization in an anisotropic micro-polar hypoplastic granular material
PublicationW artykule przedstawiono wyniki numerycznej wpływu anizotropii w materiałach granulowanych na powstawanie lokalizacji odkształceń. Obliczenia wykonano dla ściskania dwuosiowego stosując metodę elementów skończonych na bazie mikropolarnego prawa hipoplastycznego.
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Discrete modelling results of a direct shear test for granular materials versus FE results
PublicationArtykuł porównuje wyniki DEM i MES dla testu bezpośredniego ścinania materiałów granulowanych. Obliczenia MES wykonano przy zastosowaniu mikropolarnego modelu hipoplastycznego. W obliczeniach DEM z kulami i momentami kontaktu zwrócono uwagę na zjawiska mikrostrukturalne w strefie ścinania na poziomie ziaren.
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Effect of grain roughness on strength, volume changes, elastic and dissipated energies during quasi-static homogeneous triaxial compression using DEM
PublicationArtykuł omawia wpływ szorstkości ziaren na wytrzymałość, zmiany objętościowe, sprężyste i dysypywane energie podczas jednorodnego quasi-statycznego trójosiowego ściskania. Obliczenia wykonano stosując metodę elementów dyskretnych. W obliczeniach zastosowano różne szorstkości ziaren.
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DEM analysis of micro-structural events within granular shear zones under passive earth pressure conditions
PublicationW artykule omówiono wyniki obliczeń numerycznych dla pasku dla stanu pasywnego sztywnej ścianki podczas jej translacji stosując metodę elementów dyskretnych. Analizowano głównie zjawiska mikrostrukturalne w strefach ścinania podczas translacji sztywnej ścianki. Szczególna uwagę zwrócono na pojawienie się wirów w materiale granulowanym.
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FE-investigations of micro-polar boundary conditions along interface between soil and structure
PublicationW artykule zaproponowano mikropolarne warunki brzegowe w strefie kontaktu materiału granulowanego ze ścianą konstrukcji. Warunki te umożliwiają wyznaczenie grubości strefy kontaktu w zależności od szorstkości ściany. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i mikropolarnego modelu hipoplastycznego.
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FE-analysis of contractant shear zones in loose granular materials
PublicationW artykule przedstawiono wyniki numerycznej analizy stref ścinania w materiałach granulowanych luźnych. Obliczenia wykonano dla 4 różnych problemów brzegowych: ścinania warstwy między dwoma bardzo szorstkimi ścianami, ściskania w płaskim stanie odkształcenia, dwuosiowego ściskania, odporu na ściankę. Obliczenia wykonano stosując metodę elementów skończonych na bazie mikropolarnego prawa hipoplastycznego.
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FE-investigations of a deterministic and statistical size effect in granular bodies within a micro-polar hypoplasticity
PublicationArtykuł omawia deterministyczny i statystyczny efekt skali w materiałach granulowanych podczas ścinania cienkiej warstwy piasku między dwoma bardzo szorstkimi ścianami. Obliczenia wykonano metodą elementów skończonych na bazie mikropolarnego prawa hipoplastycznego. Przyjęto różne wysokości warstw.
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Modelling of fracture process in concrete using a novel lattice model.
PublicationArtykuł omawia wyniki modelowania procesu zarysowania w elementach betonowych przy zastosowaniu dyskretnego modelu kratownicowego. Beton był modelowany na poziomie mezoskali z uwzględnieniem 3 faz: kruszywa, zaczynu cementowego i stref kontaktu. Obliczenia wykonano dla rozciągania i ścinania połączonego z rozciąganiem.
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FE-calculations of stress distribution under prismatic and conical sandpiles within hypoplasticity
PublicationW artykule przedstawiono wyniki numerycznej rozkładu naprężeń pod pryzmatycznymi i stożkowymi stosami piasku w ramach mikropolarnej hipoplastyczności. Wyniki pokazują, że rozkład naprężeń zależy od sposobu napełnienia stożku piaskiem. W niektórych przypadkach, maksymalne naprężenie nie występuje w środku stosu piasku.
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FE-investigation of shear localization in granular bodies under high shear rate
PublicationArtykuł omawia wpływ prędkości ścinania an lokalizację odkształceń wwąskiej warstwie piasku poddanej ścinaniu. Obliczenia wykonano przyzastosowaniu metody elementów skończonych i mikropolarnego modeluhipoplastycznego rozszerzonego o lepkość.