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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Influence of geometrical and operational parameters on tooth wear in the working mechanism of a satellite motor
PublikacjaThis article describes the phenomena affecting the wear of the rotor of the working mechanism in a hydraulic satellite motor. The basic geometrical relationships that allow the calculation of the coordinates of the points of contact between the satellite and the rotor and the curvature are presented. A method for calculating the number of contacts of the satellite teeth with the rotor teeth and of the satellite teeth with the curvature...
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Thermal Instability of Gold Thin Films
PublikacjaThe disintegration of a continuous metallic thin film leads to the formation of isolated islands, which can be used for the preparation of plasmonic structures. The transformation mechanism is driven by a thermally accelerated diffusion that leads to the minimalization of surface free energy in the system. In this paper, we report the results of our study on the disintegration of gold thin film and the formation of nanoislands...
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Analysis of the effect of the seismic gap on the response of buildings experiencing pounding during earthquakes
PublikacjaThe aim of this paper is to investigate the effect of the seismic gap on the dynamic response of buildings experiencing earthquake-induced pounding. Three buildings have been analysed, which are 5-storey, 7-storey and 9-storey structures. Three possible pounding scenarios have been considered, which are pounding between 5-storey and 7-storey buildings, pounding between 5-storey and 9-storey buildings and pounding between 7-storey...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Super tough interpenetrating polymeric network of styrene butadiene rubber‐poly (methyl methacrylate) incorporated with general purpose carbon black ( N660 )
PublikacjaA classic set of polymeric interpenetrating polymeric network (IPN) microcomposites has been fabricated using an elastomer—styrene butadiene rubber [SBR], a thermoplastic poly(methyl methacrylate)-PMMA and with carbon black (CB)-N660 as a filler and reinforcing agent. This synthesized IPN composite can be promisingly employed as a toughened plastic and vibrational damper in a wide service range with excellent thermal stability,...
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Rheology of Variable Viscosity‐Based Mixed Convective Inclined Magnetized Cross Nanofluid with Varying Thermal Conductivity
PublikacjaCross nanofluid possesses an extraordinary quality among the various fluidic models to explore the key characteristics of flowing fluid during very low and very high shear rates and its viscosity models depend upon shear rate. The current study establishes the numerical treatment regarding variable viscosity‐based mixed convective inclined magnetized Cross nanofluid with var‐ ying thermal conductivities over the moving permeable...
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Spinning Fluids Reactor: A new design of a gas – liquid contactor
PublikacjaCurrent trends in chemical reactor design are based on adapting these to the requirements of a particular chemical process. Processes involving reactions between the gas and liquid phase in particular require precise adjustment of all parameters. The common denominator for most modern design solutions is enhancement of the mass transfer area and the overall volumetric mass transfer coefficient. Gas – liquid contactors evolved from...
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Exhaled breath gas sensing using pristine and functionalized WO3 nanowire sensors enhanced by UV-light irradiation
PublikacjaThe development of advanced metal-oxide-semiconductor sensing technologies for the detection of Volatile Organic Compounds (VOCs) present in exhaled breath is of great importance for non-invasive, cheap and fast medical diagnostics. Our experimental studies investigate the effects of operating temperature selection and UV-light irradiation on improving the response of WO3 nanowire sensors towards exhaled breath exposure. Herein,...
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A novel method for drop in drop edible oils encapsulation with chitosan using a coaxial technique
PublikacjaThe presented work concerns a novel one step method for oil encapsulation. In this coaxial system the oil constitutes the core of the capsule, while the chitosan solution is the polymer shell surrounding the core to provide separation of the core from the external environment. The paper contains a diagram of the encapsulation equipment and explains the principle of its operation. The experimental results showed the impact of the...
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Theoretical consideration of free convective heat transfer from a round isothermal plate slightly inclined from the vertical
PublikacjaA semi-analytical solution of simplified Navier-Stokes and Fourier-Kirchhoff equations describing free convective heat transfer from a round isothermal surface slightly inclined from the vertical is presented. The solution is based on the assumption, typical for natural convection, that the velocity component normal to the surface is negligibly small in comparison to the tangential one. Next we neglect the nonlinear inertia force...
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Sensitivity analysis based on non-intrusive regression-based polynomial chaos expansion for surgical mesh modelling
PublikacjaThe modelling of a system containing implants used in ventral hernia repair and human tissue suffers from many uncertainties. Thus, a probabilistic approach is needed. The goal of this study is to define an efficient numerical method to solve non-linear biomechanical models supporting the surgeon in decisions about ventral hernia repair. The model parameters are subject to substantial variability owing to, e.g., abdominal wall...
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Colvolutional calibration of AFM probe
Dane BadawczeAtomic force microscopy is based on the interaction of the examined surface with a probe of a pyramidal shape, tipped with a sharp end with a radius of curvature ranging from single nanometers to hundreds of nanometers. The resolution of the obtained image is of course dependent on the above-mentioned geometric size, and the resulting image is a convolutional...
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Mechanical properties of VL E27 steel for shipbuilding – fracture toughness test in 0°C
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture toughness test in 20°C
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Mechanical properties of VL E27 steel for shipbuilding – fracture toughness test in -20°C
Dane BadawczeOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Wave propagation signals in concrete beams under 3-point bending
Dane BadawczeThe DataSet contains the results of the mechanical behaviour of a concrete beams with dimensions 40 x 40 x 160 cm3under the 3-point bending. The beams were made of concrete with the following ingredients: CEM I 42.5R (450 kg/m3), water (177 kg/m3), sand 0-2 (675 kg/m3) and gravel 2-8 (675 kg/m3). The bending test was performed using a Zwick/Roell Z10...
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User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublikacjaTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
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Explicit Size-Reduction of Circularly Polarized Antennas through Constrained Optimization with Penalty Factor Adjustment
PublikacjaModern communication systems of high data capacity incorporate circular polarization (CP) as the preferred antenna radiation field configuration. In many applications, integration of the system circuitry with antennas imposes size limitations on CP radiators, which makes their development process a challenging endeavor. This can be mitigated by means of simulation-driven design, specifically, constrained numerical optimization....
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A Strategy for Managing the Operation of Technical Infrastructure Based on the Analysis of “Bad Actors”—A Case Study of LOTOS Group S.A.
PublikacjaThe article covers issues related to the selection of a management strategy for the operation of technical infrastructure. It contains the approaches, methodology and a general model of the system of operation of the Maintenance Services of the LOTOS Group production company, which is an example of a large oil concern. Nowadays, an increasing aspect is put on the efficiency of individual repair processes, as well as the operation...
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Optimization-based antenna miniaturization using adaptively-adjusted penalty factors
PublikacjaThe continuing trend for miniaturization of electronic devices necessitates size reduction of the comprising components and circuitry. Specifically, integrated circuit-antenna modules therein require compact radiators in applications such as 5G communications, implantable and on-body devices, or internet of things (IoT). The conflict between the demands for compact size and elec-trical and field performance can be mitigated by...
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Polish Adaptation of the Pregnancy-Related Anxiety Questionnaire—Revised 2 for All Pregnant Women
PublikacjaPregnancy-related anxiety (PrA) is a specific type of anxiety characteristic of the perinatal period. PrA can affect pregnancy and birth. However, no validated tool exists to measure PrA in Polish obstetric practice. The aim of this study was to translate the Pregnancy-Related Anxiety Questionnaire—Revised 2 (PRAQ-R2) into Polish and to evaluate its reliability and factorial and construct validity. This study was conducted in Poland...
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Analysis of antibiotic resistance in Escherichia coli isolated from the Reda River and the Oliwski Stream using basic statistical methods = Zastosowanie metod ststystycznych do analizy antybiotykoodporności bakterii wskaźnikowych pochodzących z rzeki Redy i Potoku Oliwskiego
PublikacjaIn this study distribution of antimicrobial resistance patterns among fecal indicator bacteria (Escherichia coli and Enterococcus spp.) was examined in two watercourses. The susceptibility analyses were carried out against the antimicrobial agents, important in treating human E. coli and enterococcal infection. Water samples were obtained from the Oliwski Stream and from the Reda River. On each watercourse the five representative...
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A System for Heart Sounds Classification
PublikacjaThe future of quick and efficient disease diagnosis lays in the development of reliable non-invasive methods. As for the cardiac diseases – one of the major causes of death around the globe – a concept of an electronic stethoscope equipped with an automatic heart tone identification system appears to be the best solution. Thanks to the advancement in technology, the quality of phonocardiography signals is no longer an issue. However,...
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Aerodynamic Shape Optimization for Delaying Dynamic Stall of Airfoils by Regression Kriging
PublikacjaThe phenomenon of dynamic stall produce adverse aerodynamic loading which can adversely affect the structural strength and life of aerodynamic systems. Aerodynamic shape optimization (ASO) provides an effective approach for delaying and mitigating dynamic stall characteristics without the addition of auxiliary system. ASO, however, requires multiple evaluations time-consuming computational fluid dynamics models. Metamodel-based...
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Nonlocal Vibration of Carbon/Boron-Nitride Nano-hetero-structure in Thermal and Magnetic Fields by means of Nonlinear Finite Element Method
PublikacjaHybrid nanotubes composed of carbon and boron-nitride nanotubes have manifested as innovative building blocks to exploit the exceptional features of both structures simultaneously. On the other hand, by mixing with other types of materials, the fabrication of relatively large nanotubes would be feasible in the case of macroscale applications. In the current article, a nonlinear finite element formulation is employed to deal with...
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Application of autoencoder to traffic noise analysis
PublikacjaThe aim of an autoencoder neural network is to transform the input data into a lower-dimensional code and then to reconstruct the output from this code representation. Applications of autoencoders to classifying sound events in the road traffic have not been found in the literature. The presented research aims to determine whether such an unsupervised learning method may be used for deploying classification algorithms applied to...
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Transport properties of microemulsions with ionic liquid apolar domains as a function of ionic liquid content
PublikacjaThe specific conductivity, dynamic viscosity and apparent diffusion coefficient of each of four aqueous ionic liquid microemulsions (IL-MEs) were measured as a function of ionic liquid (IL) content. The investigated systems were composed of water, hydrophobic ILs (1-butyl-3-methylimidazolium hexafluorophosphate or bis(trifluoromethanesulphonyl)imide) and the nonionic surfactant Triton X-100 or its mixture with cosurfactant (butanol)....
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Field Calibration of Low-Cost Particulate Matter Sensors Using Artificial Neural Networks and Affine Response Correction
PublikacjaDue to detrimental effects of atmospheric particulate matter (PM), its accurate monitoring is of paramount importance, especially in densely populated urban areas. However, precise measurement of PM levels requires expensive and sophisticated equipment. Although low-cost alternatives are gaining popularity, their reliability is questionable, attributed to sensitivity to environmental conditions, inherent instability, and manufacturing...
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The influence of α,ω-diols and SiO2 particles on CO2 absorption and NH3 escaping during carbon dioxide capture in ammonia solutions
PublikacjaAmmonia solutions are widely used solvents for CO2 capture. However, a significant disadvantage of these solvents is secondary pollution of the purified gas stream by desorbed ammonia. In this work, α,ω-diols, and colloidal silica have been proposed to reduce this undesired effect. Ammonia solutions with the addition of ethylene glycol (EG), 1,3-propanediol (PRD), 1,4-butanediol (BUD), 1,5-pentanediol (PED), or 1,6-hexanediol (HED)...
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Assessment of baby disposable diapers application for urine collection and determination of phthalate metabolites
PublikacjaThe baby disposable diapers were investigated as a sampling material for urine collection and validated for the evaluation of the exposure of children to xenobiotics. Phthalate metabolites detected in urine samples were chosen as proof-of-concept analytes. For the determination of phthalate metabolites in children’s urine samples, high performance liquid chromatography coupled with tandem mass spectrometry (HPLC-MS/MS) was used. Two...
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Investigation of poly(3,4-ethylenedioxythiophene) deposition method influence on properties of ion-selective electrodes based on bis(benzo-15-crown-5) derivatives
PublikacjaGlassy carbon electrodes modified by conductive polymers and membrane with derivatives of bis(benzo-15-crown-5) were tested as solid contact ion selective electrodes for K+ ions concentration determination. PEDOT with PSS, Cl- and ClO4- counter ions was electrochemically deposited onto glassy carbon substrates using four different electrochemical approaches (potentiostatic, galvanostatic, potentiodynamic and potentiostatic pulses)....
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Inflation Forecast or Forecast(s) Targeting?
PublikacjaThe paper refers to L.E.O. Svensson’s concept of inflation forecast targeting (IFT) and its implementation by central banks of Sweden, Norway and the Czech Republic. The study focuses on (1) inflation forecasts published by selected central banks, i.e.headline inflation and core or monetary policy-relevant (MPR) inflation, which are made on the assumption of endogenous instrument rate, (2) one-year consumer...
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The Proposal to “Snapshot” Raim Method for Gnss Vessel Receivers Working in Poor Space Segment Geometry
PublikacjaNowadays, we can observe an increase in research on the use of small unmanned autonomous vessel (SUAV) to patrol and guiding critical areas including harbours. The proposal to “snapshot” RAIM (Receiver Autonomous Integrity Monitoring) method for GNSS receivers mounted on SUAV operating in poor space segment geometry is presented in the paper. Existing “snapshot” RAIM methods and algorithms which are used in practical applications...
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Investigations of size effect in concrete at aggregate level - experiments and calculations results using discrete element method
PublikacjaSize effect is a fundamental phenomenon in concrete. It is characterised by decreasing strength and increasing brittleness of concrete with increasing size. The thesis includes experimental and theoretical elements. The main goal of the thesis were investigations of a size effect at the aggregate level by taking fracture into account with the discrete element method (DEM) for various failure modes. Comprehensive experiments on...
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Quantitative assessment of the influence of tensile softening of concrete in beams under bending by numerical simulations with XFEM and cohesive cracks
PublikacjaResults of the numerical simulations of the size effect phenomenon for concrete in comparison with experimental data are presented. In-plane geometrically similar notched and unnotched beams under three-point bending are analyzed. EXtended Finite Element Method (XFEM) with a cohesive softening law is used. Comprehensive parametric study with the respect to the tensile strength and the initial fracture energy is performed. Sensitivity...
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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process
PublikacjaThe paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized...
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The Physicochemical and Antibacterial Properties of Chitosan-Based Materials Modified with Phenolic Acids Irradiated by UVC Light
PublikacjaThis paper concerns the physicochemical properties of chitosan/phenolic acid thin films irradiated by ultraviolet radiation with wavelengths between 200 and 290 nm (UVC) light. We investigated the preparation and characterization of thin films based on chitosan (CTS) with tannic (TA), caffeic (CA) and ferulic acid (FA) addition as potential food‐packaging materials. Such materials were then exposed to the UVC light (254 nm) for...
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ANALYSIS OF ROLLING RESISTANCE OF TIRES WITH RUN FLAT INSERT APPLYING DRUM METHOD AND RADIAL CHARACTERISTIC
PublikacjaThis paper presents analysis of rolling resistance of tires with RUN FLAT insert applying drum method and radial characteristic. The conducted studies indicated changes in operational properties of wheel, occurring as a result of inflation pressure drop in the wheel. As regards radial elasticity, such changes result in significant drop of radial rigidity and increase of static deflection and increase of tire rolling resistance....
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublikacjaIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
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Behaviour of Colliding Multi-Storey Buildings under Earthquake Excitation Considering Soil-Structure Interaction
PublikacjaThis paper investigates the coupled effect of the supporting soil flexibility and pounding between neighbouring, insufficiently separated buildings under earthquake excitation. Two adjacent three-storey structures, modelled as inelastic lumped mass systems with different structural characteristics, have been considered in the study. The models have been excited using the time history of the Kobe earthquake of 1995. A nonlinear...
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Adhesive Monitoring with Instrumented Wedge Test
PublikacjaThe wedge test (sometimes called the Boeing wedge test) is amongst the most readily exploitable techniques for assessment of the rate-dependent fracture energy of adhesive materials when used to bond relatively rigid substrates. With its siblings: the double cantilever beam (DCB), and the tapered double cantilever beam (TDCB), a force is applied, essentially in cleavage, to provoke substrate separation perpendicularly to the bondline...
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Assessment of organic coating degradation via local impedance imaging
PublikacjaThe paper presents a new approach to organic coating condition evaluation at micrometer scale using localized impedance measurements. It is based on atomic force microscopy (AFM) in contact mode. Impedance is measured between conductive AFM tip and metal substrate covered with organic coating. A single-frequency voltage perturbation signal is applied between the electrodes and current response signal is registered. As the tip is...
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Posttraumatic Orbital Emphysema: A Numerical Model
PublikacjaOrbital emphysema is a common symptom accompanying orbital fracture. The pathomechanism is still not recognized and the usually assumed cause, elevated pressure in the upper airways connected with sneezing or coughing, does not always contribute to the occurrence of this type of fracture. Observations based on the finite model (simulating blowout type fracture) of the deformations of the inferior orbital wall after a strike in...
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Galerkin formulations of isogeometric shell analysis: Alleviating locking with Greville quadratures and higher-order elements
PublikacjaWe propose new quadrature schemes that asymptotically require only four in-plane points for Reissner–Mindlin shell elements and nine in-plane points for Kirchhoff–Love shell elements in B-spline and NURBS-based isogeometric shell analysis, independent of the polynomial degree p of the elements. The quadrature points are Greville abscissae associated with pth-order B-spline basis functions whose continuities depend on the specific...
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INFLUENCE OF CERAMIC COATING ON MECHANICAL PROPERTIES OF STAINLESS STEEL
PublikacjaCrystal structure and phase composition of stainless steel substrates (AISI 304 type) was studied and it was found that they adopted the cubic symmetry. The calculated elementary cell parameter for the mayor Fe-Ni phase (weight fraction 99%) was a = 3.593 Å, whereas the mean grain size was = 2932 Å. Morphology of the stainless steel substrate surface was studied with profilometry. Mechanical properties of the stainless steel...
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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Deep eutectic solvents based highly efficient extractive desulfurization of fuels – Eco-friendly approach
PublikacjaThe developed process is based on alternative, green and cheap solvents for efficient desulfurization of fuels. Several deep eutectic solvents (DESs) were successfully synthesized and studied as extraction solvents for desulfurization of model fuel containing thiophene (T), benzothiophene (BT) and dibenzothiophene (DBT). The most important extraction parameters (i.e. kind of DES, DES: fuel volume ratio, hydrogen bond acceptor:...
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Properties of Nanohydroxyapatite Coatings Doped with Nanocopper, Obtained by Electrophoretic Deposition on Ti13Zr13Nb Alloy
PublikacjaNowadays, hydroxyapatite coatings are the most common surface modification of long-term implants. These coatings are characterized by high thickness and poor adhesion to the metallic substrate. The present research is aimed at characterizing the properties of nanohydroxyapatite (nanoHAp) with the addition of copper nanoparticle (nanoCu) coatings deposited on the Ti13Zr13Nb alloy by an electrophoresis process. The deposition of...
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Report for the Short Term Scientific Mission within COST Action FP1101: development of the in-field sensor for estimation of fracture toughness and shear strength by measuring cutting forces
PublikacjaKnowledge on the fracture properties of materials is essential to assure structural integrity and proper design of mechanical connections in timber constructions. Measurement of this property is, however, a very challenging task. The linear fracture mechanics is usually used for its assessment assisted with experimental data acquired by means of various techniques, usually of destructive nature. The cutting force is an energetic...