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Search results for: bulk heterojunctions
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Ball milling induced borophene flakes fabrication
PublicationTo fill the knowledge gap for borophene, as the youngest member of the two-dimensional (2D)nanomaterials family, a facile, cost effective, scalable and reproducible fabrication route is still stronglyrequired. Among so far studied techniques the potential of pure mechanical processes such as ballmilling is not explored yet. Therefore, in this contribution, we explore the efficiency...
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublicationMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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An Easy and Ecological Method of Obtaining Hydrated and Non-Crystalline WO3−x for Application in Supercapacitors
PublicationIn this work, we report the synthesis of hydrated and non-crystalline WO3 flakes (WO3−x) via an environmentally friendly and facile water-based strategy. This method is described, in the literature, as exfoliation, however, based on the results obtained, we cannot say unequivocally that we have obtained an exfoliated material. Nevertheless, the proposed modification procedure clearly affects the morphology of WO3 and leads to loss...
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On the Bending of Multilayered Plates Considering Surface Viscoelasticity
PublicationWe discuss the bending resistance of multilayered plates taking into account surface/interfacial viscoelasticity. Within the linear surface viscoelasticity we introduce the surface/interfacial stresses linearly dependent on the history of surface strains. In order to underline the surface viscoelasticity contribution to the bending response we restrict ourselves to the elastic behaviour in the bulk. Using the correspondence principle...
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Water Behavior Near the Lipid Bilayer
PublicationIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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On Surface Kinetic Constitutive Relations
PublicationIn the framework of the strain gradient surface elasticity we discuss a consistent form of surface kinetic energy. This kinetic constitutive equation completes the statement of initial–boundary value problems. The proposed surface kinetic energy density is the most general function consistent with the constitutive relations in bulk. As the surface strain energy depends on the surface deformation gradient and its gradient, the kinetic...
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Impact of the trap–assisted recombination in the perovskite solar cells
PublicationTo achieve the highest performance using perovskite solar cells it is necessary to understand all the dominant mechanisms which affect the operation of solar cell. Here, we have investigated the bulk and interface trap–assisted recombination processes in the solar cells with p–i–n architecture. These studies are based on the numerical and experimental methods to get better understanding of these physical processes. The following results...
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Ti-Fe2O3/In2O3 as photoactive material: The role of the substrate in photoelectrochemical water oxidation
PublicationThe layers of Ti-Fe2O3/In2O3 were prepared on the different substrates using hydrothermal method: Ti/TiO2 nanotubes, Ti foil, FTO and FTO/TiO2. Materials were characterized using scanning electron microscopy, XRD, Raman, UV-Vis, and X-ray photoelectron spectroscopy and tested as photoanodes for water oxidation under illumination. The formation of heterojunction on the TiO2 nanotubes increases photocurrent of water oxidation at...
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Curing epoxy with ethylenediaminetetraacetic acid (EDTA) surface-functionalized Co Fe3-O4 magnetic nanoparticles
PublicationIn this work, the bulk and surface composition of Fe3O4 supermagnetic nanoparticles were modified for efficient epoxy curing. The bare, ethylenediaminetetraacetic acid (EDTA) capped, and cobalt (Co)-doped EDTA capped Fe3O4 nanoparticles were synthesized electrochemically. The crystalline structure and phase information, surface capping, morphology and magnetization behavior of nanoparticles were studied by X-Ray diffraction (XRD),...
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Effect of gelation and storage conditions on the oxidative stability of microemulsion and nanoemulsion delivery systems
PublicationIncreased interest in the use of microemulsion and nanoemulsion delivery systems for medical, cosmetic and food purposes, promotes the development of research on their physical and chemical stability, and the safety of use. Here, we have for the first time evaluated the oxidative stability of linseed oil dispersed in the microemulsion, nanoemulsion, and their gelled systems, stored under different conditions, and compared to the...
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Current rectification in molecular junctions produced by local potential fields
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On Nonlinear Dynamic Theory of Thin Plates with Surface Stresses
PublicationWe discuss the modelling of dynamics of thin plates considering surface stresses according to Gurtin–Murdoch surface elasticity. Taking into account the surface mass density we derive the two-dimensional (2D) equations of motion. For the reduction of the three-dimensional (3D) motion equations to the 2D ones we use the trough-the-thickness integration procedure. As a result, the 2D dynamic parameters of the plate depend not only...
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The properties of reduced Ge-Sb-O glasses for thermoelectric devices
PublicationThe structural and electrical properties of germanium-antimonate glasses after heat treatment in hydrogen have been determined. In the case of 50GeO2-50Sb2O3 glass reduced at 340°C even for less than 1 hour a continuous layer of antimony granules is formed and its electrical properties determine the surface conductivity of the reduced sample. The bulk electrical conductivity at 100°C of this sample was determined as 1000 Scm-1...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublicationMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Insightful studies of AuCu nanostructures deposited on Ti platform: Effect of rapid thermal annealing on photoelectrochemical activity supported by synchrotron radiation studies
PublicationIn this work, we present the influence of annealing atmospheres during rapid thermal annealing (40◦C/s) on nanostructured Ti platforms modified by 10 nm layer of AuCu alloy obtained via magnetron sputtering. The AuCu/Ti platform annealed under hydrogen atmosphere exhibits the best photoelectrochemical activity under visible light, i.e. 27 times higher photocurrent than for pure Ti dimpled platform, and the lowest reflectance with minimum...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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CuO-decorated MOF derived ZnO polyhedral nanostructures for exceptional H2S gas detection
PublicationConsidering that H2S is a hazardous gas that poses a significant risk to people's lives, research into H2S gas sensors has garnered a lot of interest. This work reports a CuO/ZnO multifaceted nanostructures(NS) created by heat treating Cu2+/ZIF-8 impregnation precursors, and their microstructure and gas sensing characteristics were examined using various characterization techniques (XRD, XPS, SEM, TEM, and BET). The as-prepared...
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Unraveling a novel microwave strategy to fabricate exposed {001}/{101} facets anatase nanocrystals: Potential for use to the elimination of environmentally toxic metronidazole waste
PublicationThis study present a novel microwave strategy to fabricate highly active anatase particles, exposing {101} and {001} facets. Microwave treatment time was shown to determine the growth of crystals in a certain direction. To the best of our knowledge, it is the first report revealing that the contact time of TiO2 crystals with fluorine ions during the microwave process affects the formed morphology, in particular exposed facets ratio....
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Efficiency limit of excitonic photovoltaic cells under phosphor-based white LED illumination
PublicationThe limit of energy conversion of excitonic photovoltaic cells working under white light illumination generated by phosphor-based LED is analysed using the modified Giebink approach. Particularly, the impact of the optical energy gap and energy loss associated with the excitons dissociation at the heterojunction interface on power conversion efficiency of the device are discussed. From the results of our study it follows that the...
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How water mediates the long-range interactions between remote protein molecules
PublicationThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublicationIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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Correlated electrons and transport in a quantum point contact and in a double-quantum-dot system
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Antiferromagnetic Order in the Rare-Earth Halide Perovskites CsEuBr3 and CsEuCl3
PublicationBulk CsEuBr3 and CsEuCl3 are experimentally shown to be magnetic semiconductors that order antiferromagnetically at Néel temperatures of 2.0 K and 1.0 K, respectively. Given that nanoparticles and thin films of CsEuCl3 have been reported to order ferromagnetically at a similar temperature, our observation of antiferromagnetic ordering in CsEuBr3 and CsEuCl3 expands the possible applications of halide perovskites to now include...
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Application of Headspace Solid-phase Microextraction with Poly(1-vinyl-3- Hexylimidazolium Chloride) Polymeric Ionic Liquid Coating using GC - MS to Determine Volatile Fatty Acids in Dairy Wastewater
PublicationVolatile fatty acids were determined in this study using headspace solid-phase microextraction (HS-SPME) with a poly(1-vinyl-3-hexylimidazolium chloride) polymeric ionic liquid coated fiber followed by gas chromatography - mass spectrometry. Experimental parameters such as extraction time and temperature, sample volume as well as desorption time and temperature were optimized. Detection limits of the method were in the range of...
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Characterization of Bi6Fe2Ti3O18 Ceramics with Impedance Spectroscopy
PublicationIn the present research the tool of impedance spectroscopy was utilized to characterize dielectric behavior of Aurivillius-type ceramics of Bi6Fe2Ti3O18 composition fabricated by hot pressing method from the stoichiometric mixture of oxides Bi2O3, TiO2 and Fe2O3. Impedance spectroscopy was applied to characterize dielectric response of bulk, grain boundary, and material/electrode interfaces of the fabricated polycrystalline ceramic...
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Stability of cylindrical steel silos composed of corrugated sheets and columns based on FE analyses versus Eurocode 3 approach
PublicationComprehensive static and dynamic 3D stability finite element analyses of a cylindrical steel silo composed of corrugated sheets and open thin-walled vertical stiffener profiles were carried out by taking the geometric and material non-linearity into account. The silowas subjected to axisymmetric and non-axisymmetric loads imposed by a bulk solid following Eurocode 1. Theoretical and measured initial geometric imperfections were...
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Analysis of different tillage implements with respect to reduced fuel consumption, tractor operating speed and its wheel slippage
PublicationNowadays the prices of agricultural farm produced products are increasing with ant-speed and the prices of input for raising crops are increasing with rocket-speed. Therefore, there is a dire need to conduct some important studies to innovate the techniques which can lower the costs of crop production. In this context, this study was conducted to evaluate the consumption of fuel at different tillage implements, tractor operating...
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Syntheses and crystal structures of lithium derivatives of diphosphanes R2P-P(SiMe3)Li·3L, R = Ph, iPr and iPr2N, L = THF or DME
PublicationW wyniku reakcji R2P-P(SiMe3)2 z BuLi w THF lub DME powstają pochodne litowe difosfanów R2P-P(SiMe3)Li·3L. Dla R = iPr oraz iPr2N powstają sole R2P-P(SiMe3)Li·3THF, w których atom litu jest czterokrotnie koordynowany a dla R = Ph powstaje sól [Li·3DME]+[Ph2P-PSiMe3]-, która posiada budowę jonową. W reakcji BuLi z Ph2P-P(SiMe3)2 powstają znaczne ilości produktów ubocznych: Ph2P-PPh2 i LiP(SiMe3)2.
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Determination of the ionic conductivity of Sr-doped lanthanum manganite by modified Hebb–Wagner technique
PublicationThe Hebb–Wagne rpolarization method with the electron blocking electrode has been discussed in this paper in aim to determine a partial ionic conductivity of Sr-doped lanthanum manganite.The “limiting current” in the proposed system was measured using the two-point DC technique with additional Pt electrode between LSM and blocking electrode.The electrochemical model based on bulk diffusion processes and Boltzmann statistics has...
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Determination of Local Dye Concentration in Hybrid Porous Silica Thin Films
PublicationThe idea of determination of local dye concentration in a nanoporous matrix is proposed based on donor − acceptor energy transfer. The method was tested for a Rhodamine 110 − Rhodamine 101 system in silica and methylated silica nanolayers. Evaluation of acceptor (Rhodamine 101) local concentration was carried out by comparing the results of Monte Carlo simulation of energy transfer from donor (Rhodamine 110) to acceptor (Rhodamine...
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Ferro- and antiferro-magnetism in (Np, Pu)BC
PublicationTwo new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu} BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below T-N = 44 K, whereas ferromagnetic ordering was found for NpBC below T-C = 61 K. Heat capacity measurements prove the bulk character...
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Crystal structure, chemical bonding, and physical properties of layered AIrSn2 (A = Sr and Ba)
PublicationWe report the experimental and theoretical investigation of structure, chemical bonding interactions, and physical properties of new ternary stannides AIrSn2 (A = Sr and Ba). AIrSn2 (A = Sr and Ba) crystallizes in the orthorhombic Re3B-type structure with the space group Cmcm (No. 64). According to single-crystal X-ray diffraction results, the structure of AIrSn2 (A = Sr and Ba) can be considered as a Zintl-type compound with heterogeneous...
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Enhanced energy conversion as a result of fluid-solid interaction in micro- and nanoscale
PublicationIt is known that nano- and micromechanics require new approaches to right describing of surface-like phenomena which lead to an enhanced energy conversion. In this work, a general form of surface forces that consist of a contribution from both the friction and mobility components has been extended to collect the effects of bulk and surface motion of a fluid. Quite similar impact can be observed for a solid-fluid mixture, where...
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Flexomagneticity in Functionally Graded Nanostructures
PublicationFunctionally graded structures have shown the perspective of materials in a higher efficient and consistent manner. This study reports a short investigation by concentrating on the flexomagnetic response of a functionally graded piezomagnetic nano-actuator, keeping in mind that the converse magnetic effect is only taken into evaluation. The rule of mixture assuming exponential composition of properties along with the thickness...
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On the relationship between the structural and volumetric properties of solvated metal ions in O-donor solvents using new structural data in amide solvents
PublicationThe structures of the N,N-dimethylformamide (dmf), N,N-dimethylacetamide (dma), and N,N-dimethylpropionamide (dmp) solvated strontium and barium ions have been determined in solution using large angle X-ray scattering and EXAFS spectroscopy. The strontium ion has a mean coordination number (CN) between 6.2 and 6.8, and the barium ion has a mean CN between 7.1 and 7.8 in these amide solvents. The non-integer numbers indicates that...
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Effect of ionic liquids on surface and photocatalytic properties of selected semiconducttors
PublicationThe main aim of this doctoral dissertation was to explain the role of ionic liquids in shaping the morphology of selected semiconductors, thereby enhancing the photocatalytic activity. In order to achieve this goal, the following research steps were taken: (i) developing synthesis methods of selected semiconductors, with particular emphasis on the electrochemical oxidation method; (ii) understanding the influence of the selected...
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The properties of reduced Bi-Ge-O glasses for thermoelectric devices
PublicationThe bismuth-germanate glasses have been investigated to examine their applicability for thermoelectric devices. In order to increase their electrical conductivity, the 25Bi2O3–75GeO2 glass samples have been reduced at 340-380°C for 10 hours in hydrogen. It has been shown that such heat treatment in H2 leads to the reduction of metal ions Bi3+ and Ge4+ into neutral atoms and the formation of metal grains both in an amorphous glass...
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Anti-plane surface waves in media with surface structure: Discrete vs. continuum model
PublicationWe present a comparison of the dispersion relations derived for anti-plane surface waves using the two distinct approaches of the surface elasticity vis-a-vis the lattice dynamics. We consider an elastic half-space with surface stresses described within the Gurtin–Murdoch model, and present a formulation of its discrete counterpart that is a square lattice half-plane with surface row of particles having mass and elastic bonds different...
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Superconductivity of Ta-Hf and Ta-Zr alloys: Potential alloys for use in superconducting devices
PublicationThe electronic properties relevant to superconductivity are reported for bulk Ta-Hf and Ta-Zr body centered cubic alloys, in a large part to determine whether their properties are suitable for potential use in superconducting qbits. The body centered cubic unit cell sizes increase with increasing alloying. The results of magnetic susceptibility, electrical resistivity, and heat capacity characterization are reported. While elemental...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Geotechnical characterization of soft soil deposits in Northern Poland
PublicationThis paper presents a geotechnical characterization of deltaic soft soil deposits in the Vistula Marshlands, northern Poland. It shows the limited applicability of organic soil classifications based on Cone Penetration Tests (CPTU) and Dilatometer Tests (DMT). None of the in-situ-based classifications correctly identifies peat. Analysis of the behaviour of contractive/dilative soil layers according to Robertson's updated classification...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublicationThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Demolition of the cereal elevator building located in the conservation protection zone in the aspect of technical, functional-utility and economic conditions
PublicationThe paper presents a description of the technical condition of the Grain Elevator building situated on the port quay, which after many years of operation has been decommissioned. The immediate reason for the cessation of operation was the change in the use profile of the port quay, which caused the handling of other goods at the quay than the bulk materials originally stored in Elewator Zbożowy. The work contains...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...