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Wyniki wyszukiwania dla: LARGE-SCALE DFT
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Psychometric properties of the polish version of the job-related affective well-being scale
PublikacjaObjectives: The aim of this study was to verify psychometric properties of the Polish version of the Job-related Affective Well-being Scale (JAWS). Specifically, theoretical 4-factor structure (based on the dimensions of pleasure and arousal) and reliability of the original – 20-item JAWS (van Katwyk et al., 2000) and the shortened – 12-item (Schaufeli and Van Rhenen, 2006) versions were tested. Material and Methods: Two independent...
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Prediction of ship resistance with the use of Full-scale CFD simulations
PublikacjaIn recent years, the IMO has introduced new regulations to reduce the negative impact of ships on the natural environment. A particularly important step forcing technological innovations is the increasing requirement of ship energy efficiency. It is expressed by the Energy Efficiency Design Index (EEDI). Another important step towards green shipping is rising the required quality of fuel used for propulsion, so called Tier limits....
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Measurement of luminance and color uniformity of displays using the large-format scanner
PublikacjaUniformity of display luminance and color is important for comfort and good perception of the information presented on the display. Although display technology has developed and improved a lot over the past years, different types of displays still present a challenge in selected applications, e.g. in medical use or in case of multi-screen installations. A simplified 9-point method of determining uniformity does not always produce...
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How to evaluate methods used in chemical laboratories in terms of the total chemical risk? – a ChlorTox Scale
PublikacjaReliable assessment of the health and environmental risk associated with the use of chemicals is critical to ob- jectively evaluate the greenness and whiteness of an analytical method. An objective and useful way of risk assessment should take into account all the relevant properties of used substances, their actual amounts needed for application of the method, and quantify the assessment result using a standardized unit. This...
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The clamping selection method to reduce the vibration of large-size workpieces during the face milling process
PublikacjaThe article introduces a method for selecting the best clamping conditions to obtain vibration reduction during milling of large-size workpiece. It is based on experimental modal analysis performed for a set of assumed, fixing conditions of a considered workpiece to identify Frequency Response Functions (FRFs) for each tightening torque of the mounting screws. Simulated plots of periodically changing nominal cutting forces are...
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Two complementary approaches for the synthesis and isolation of stable phosphanylphosphaalkenes
PublikacjaPhospha-Wittig (phosphanylphosphinidene titanium(IV) complex) and phospha-Peterson (lithiated diphosphane) reactions were used to obtain phosphanylphosphaalkenes with the general formula XYC=P-PtBu2 (X = alkyl, aryl group or H; Y = alkyl or aryl group). Therefore, two series of reactions with different ketones and aldehydes were performed. An examination revealed that the two methods are complementary. For smaller carbonyl compounds,...
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublikacjaAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublikacjaWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublikacjaStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Taurine as a water structure breaker and protein stabilizer
PublikacjaThe enhancing effect on the water structure has been confirmed for most of the osmolytes exhibiting both stabilizing and destabilizing properties in regard to proteins. The presented work concerns osmolytes, which should be classified as “structure breaking” solutes: taurine and N,N,N-trimethyltaurine (TMT). Here, we combine FTIR spectroscopy, DSC calorimetry and DFT calculations to gain an insight into the interactions between...
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The new diphosphanylphosphido complexes of tungsten(VI) and molybdenum(VI). Their synthesis, structures and properties
PublikacjaWe report on the reactivity of R2P–P(Li)–PR’2 (R = tBu, iPr, R’ = NEt2, iPr) towards diimido complexes [(dippN)2MCl2·dme] (M = Mo, W and dipp = 2,6-iPr2C6H3). A series of new complexes with diphosphanylphosphido ligands R2P–P–PR’2 were isolated. The solid-state structures of [(dippN)2M(Cl)(1,2-η-iPr2P–P– PiPr2)] (2Mo and 2W) and [(dippN)2M(Cl){1,2-η-tBu2P–P–P(NEt2)2}] (3Mo and 3W) were established by single-crystal X-ray diffraction...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublikacjaA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublikacjaPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublikacjaThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes
PublikacjaBoron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD,...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
PublikacjaNovel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were...
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublikacjaPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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Comparative Study of Balancing SRT by Using Modified ASM2d in Control and Operation Strategy at Full-Scale WWTP
PublikacjaDetailed knowledge on the composition of the influent going into the wastewater treatment system is essential for the development of a reliable computer model. In the context of WWTPs (wastewater treatment plants), the wastewater characteristics are not only important for activated sludge system modelling, but also have an impact on the appropriate control of single unit operations. The aim of this study was to evaluate the concepts...
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Effect of presence of lifting pocket on the THD performance of a large tilting-pad thrust bearing
PublikacjaHydrostatic assistance is a commonly used method to improve limited load carrying ability of tiltingpad thrust bearings during transient states of operation of vertical shaft hydro-generators. Despite of special hydraulic equipment (as pumps, valves, etc.), it also requires manufacturing of special recesses/pockets at pad sliding surfaces, into which oil is injected under high pressure. It allows to lift the rotor before start-up...
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Stock Markets’ Reactions to the Announcement of the Hosts. An Event Study in the Analysis of Large Sporting Events in the Years 1976–2032
PublikacjaThis study attempts to estimate the impact of the announcements of hosts of large sporting events on domestic stock markets. The research problem is to establish a connection between the uniqueness of a sporting event and investors’ beliefs through stock price behavior. Using appropriate estimation windows, 13 different sporting events classified as large, including mega and major events, were tested. The obtained results show...
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Strategies for mitigating nitrous oxide production and decreasing the carbon footprint of a full-scale combined nitrogen and phosphorus removal activated sludge system
PublikacjaNitrous oxide (N2O) emitted from biological nutrient removal activated sludge systems contributes significantly to the total carbon footprint of modern wastewater treatment plants. In the present study, N2O production and emissions were experimentally determined in a large-scale plant (220,000 PE) employing combined nitrogen (N) and phosphorus (P) removal. As a modelling tool, the Activated Sludge Model 2d (ASM2d) was extended...
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Meso‐scale analyses of size effect in brittle materials using DEM
PublikacjaThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
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Validation Process for Computational Model of Full-Scale Segment for Design of Composite Footbridge
PublikacjaExperimental tests and numerical simulations of a full-scale segment of a foot and cycle bridge made of polymer composites are presented in the paper. The analysed structure is made of sandwich panels, which consist of glass fibre reinforced polymer (GFRP) multi-layered laminate faces and a PET foam (obtained from recycling) core. The dimensions of the segment cross-section are the same as for the target footbridge; however, span...
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Chromatographic lipophilicity determination using large volume injections of the solvents non-miscible with the mobile phase
PublikacjaA new perspective in the lipophilicity evaluation through RP-HPLC is permitted by analysis of the retentionfactor (k) obtained by injecting large volumes of test samples prepared in solvents immiscible withmobile phase. The experiment is carried out on representative groups of compounds with increasedtoxicity (mycotoxins and alkaloids) and amines with important biological activity (naturally occurringmonoamine compounds and related...
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approximation of photonic crystal fibres with large air holes by the step index fibre model
PublikacjaAn equivalent step index fibre with a silica core and air cladding is used to model photonic crystal fibres with large air holes. We model this fibre for linear polarisation (we focus on the lowest few transverse modes of the electromagnetic field). The equivalent step index radius is obtained by equating the lowest two eigenvalues of the model to those calculated numerically for the photonic crystal fibres. The step index parameters...
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Psychometric properties of the Bern illegitimate tasks scale using classical test and item response theories
PublikacjaCombining a classical test theory and an item response theory (IRT), this study aimed to investigate the psychometric properties of the Bern Illegitimate Tasks Scale (BITS) by measuring two conceptually separate dimensions capturing unnecessary tasks (perceived by employees as pointless) and unreasonable tasks (perceived as unfairly or inappropriately assigned). Data collected among Polish employees in two samples (N= 965 and N=...
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On hydrodynamic forces acting on the ship in large motions.
PublikacjaPraca zapoznaje czytelnika ze współczesnym stanem dynamiki statku w nieliniowym ujęciu, ukierunkowanym na unikanie zbyt daleko idących komplikacji w rozwiązaniu. Nieliniowość dotyczy przede wszystkim sił Fronda-Kryłowa oraz sił tłumienia po wejściu pokładu do wody, czy też oporu stępek przechyłowych. Do pozostałych sił towarzyszących i dyfrakcyjnych stosuje się ekstrapolację podejścia liniowego.
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Dynamic effects during emptying of large silos.
PublikacjaPublikacja obejmuje zagadnienie rezonansowych efektów dynamicznych występujących podczas opróżniania silosów zawierających materiały sypkie
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Temperature measurements in monitoring of large thrust bearings
PublikacjaW pracy przedstwiono krytyczną analizę aktualnych metod diagnostyki dużych hydrodnamicznych łożysk wzdłużnych hydrozespołów elektrowni wodnych. Wykazano niedostatki i zagrożenia płynące ze stosowania diagnostyki opartej na jednopunktowym pomiarze temperatury. Zaprezentowano wstępna koncepcję nowej metody diagnostycznej opartej na odwrotnym zagadnieniu przepływu ciepła (IPHC).
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Use of calibration chamber as a large triaxial apparatus
PublikacjaModelowanie wycinka kolumny żwirowej o wysokości 1 m w komorze kalibracyjnej. Badania przeprowadzono przy różnym naprężeniu bocznym w komorze. Kolumnę poddano obciążeniu pionowemu przy odkształceniu pionowym do 2%. Określono jej parametry wytrzymałościowe oraz moduły odkształcenia przy obciążeniu oraz w cyklach odciążenie-powtórne obciążenie.
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Temperature measurements in monitoring of large thrust bearings
PublikacjaW pracy przedstwiono krytyczną analizę aktualnych metod diagnostyki dużych hydrodnamicznych łożysk wzdłużnych hydrozespołów elektrowni wodnych. Wykazano niedostatki i zagrożenia płynące ze stosowania diagnostyki opartej na jednopunktowym pomiarze temperatury. Zaprezentowano wstępna koncepcję nowej metody diagnostycznej opartej na odwrotnym zagadnieniu przepływu ciepła.
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Temperature Measurements in Monitoring of Large Thrust Bearings
PublikacjaW pracy przedstawiono krytyczną ocenę popularnego systemu diagnostyki dużych łożysk wzdłużnych (np. łożysk nośnych hydrogeneratorów), w którym stosowany jest jednopunktowy pomiar temperatury w klockach łożyskowych. Stwierdzono, że taki układ pomiarowy nie pozwala na bezpieczną eksploatację łożysk, ponieważ posiada bardzo duże opóźnienie czasowe, nie daje informacji o lokalnych zagrożeniach, nie pozwala racjonalnie ustalić poziomów...
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Towards Effective Processing of Large Text Collections
PublikacjaIn the article we describe the approach to parallelimplementation of elementary operations for textual data categorization.In the experiments we evaluate parallel computations ofsimilarity matrices and k-means algorithm. The test datasets havebeen prepared as graphs created from Wikipedia articles relatedwith links. When we create the clustering data packages, wecompute pairs of eigenvectors and eigenvalues for visualizationsof...
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Scheduling for Industrial Control Traffic Using Massive MIMO and Large Intelligent Surfaces
PublikacjaIndustry 4.0, with its focus on flexibility and customizability, is pushing in the direction of wireless communication in future smart factories, in particular massive multiple-input multiple-output (MIMO), and its future evolution Large Intelligent Surfaces (LIS), which provide more reliable channel quality than previous technologies. As such, there arises the need to perform efficient scheduling of industrial control traffic...
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Study of the Influence of Heat Convection Coefficient on Predicted Performance of a Large Tilting-Pad Thrust Bearing
PublikacjaPart of the heat generated by the shearing of the lubricating film during operation of a hydrodynamic bearing is transferred to the bearing components. In the case of the pad, which is usually fully submerged in the lubricating oil, heat is further transferred at the pad free walls to the oil by convection. This mechanism causes a thermal gradient in a pad and, consequently, its thermal deflection. In large hydrodynamic thrust...
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Simulation of large thrust-bearing performance at transient states, warm and cold start-up
PublikacjaThe start-up of a large hydrodynamic thrust bearing of a vertical hydrogenerator is one of the most critical situations during the lifetime of a bearing. Hydrodynamic load capacity is low due to low speed and higher thermal deformations of the pad. A new approach to the simulation of a hydrodynamic bearing is shown in this article. A combination of finite elements method and computational fluid dynamics is used to perform the transient...
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On topology optimization of large deformation contact-aided shape morphing compliant mechanisms
PublikacjaA topology optimization approach for designing large deformation contact-aided shape morphing compliant mechanisms is presented. Such mechanisms can be used in varying operating conditions. Design domains are described by regular hexagonal elements. Negative circular masks are employed to perform dual task, i.e., to decide material states of each element and also, to generate rigid contact surfaces. Each mask is characterized by...
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Behavioral antecedents of coopetition: A synthesis and measurement scale
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Psychometric Evaluation of the Gratitude Toward the Organization Scale
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The Employee Spirituality Scale as a Measure of Employees’ Spirituality
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Numerical analysis of scale effects in open propellers
PublikacjaArtykuł przedstawia numeryczne badania efektu skali powodującego różnice w charakterystykach hydrodynamicznych śrub okrętowych wyznaczonych dla skali rzeczywistej i dla skali modelowej. Zaprezentowano wyniki obliczeń dla trzech przykładowych śrub, pokazując poprawki na efekt skali wyznaczone według czterech różnych metod.
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A two-scale numerical approach to granular systems
PublikacjaW artykule zaprezentowano wyniki dwuskalowego numerycznego podejścia do materiałów granulowanych. Na poziomie mikro materiał był modelowany przy zastosowaniu metody elementów dyskretnych, natomiast na poziomie makro przy zastosowaniu metody elementów skończonych na bazie macierzy sztywności wyznaczonej na podstawie naprężeń i odkształceń na poziomie mikro.
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FE modelling of brittle materials at the meso-scale
PublikacjaArtykuł omawia obliczanie lokalizacji odkształceń w elementach betonowych poddanych rozciąganiu. Obliczenia wykonano dla betonu na poziomie mezo. Obliczenia wykonano przy zastosowaniu modelu zniszczeniowego z degradacją sztywności rozszerzonego o nielokalność.
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A two-scale (FEM-DEM) approach for concrete
PublikacjaArtykuł omawia dwu-skalowe podejście do betonu przy wykorzystaniu modelu Mes i DEM. Metodę elementów skończonych zastosowano na poziomie makro. Na poziomie mikro zastosowano metodę elementów dyskretnych. Macierz sztywności wyznaczono na podstawie tensora naprężeń wyznaczonego w skali mikro. Wyniki numeryczne dwusalowe porównano z wynikami dyskretnymi dla całego obszaru.
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Discrete element method modelling of elastic wave propagation in a meso-scale model of concrete
PublikacjaThis paper deals with the accurate modelling of ultrasonic wave propagation in concrete at the mesoscopic level. This was achieved through the development of a discrete element method (DEM) model capable of simulating elastic wave signals comparable to those measured experimentally. The main objective of the work was to propose a novel methodology for constructing a meso-scale model of concrete dedicated to the analysis of elastic...
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Integrating Digital Twin Technology Into Large Panel System Estates Retrofit Projects
PublikacjaAs sustainability is now a standard for the proposed developments, the focus ought to be shifted towards the existing buildings and, among them, the worldwide stock of large panel system (LPS) buildings. Major upgrades and retrofits were done to some of the LPS estates in Germany and France, but a leading sustainable way must still be developed for LPS buildings in Eastern European countries, where apartments in those half‐a‐century‐old...
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The role of slowly biodegradable substrate in a full-scale biological nutrient removal activated sludge systems
PublikacjaThis paper contains futher results obtained at ''Wschod'' WWTP in Gdańsk under transient conditions (spring season) and comparation of similar experiments carried out at a recently upgraded ''Debogorze'' WWTP in Gdynia. The removal of colloidal and particulate fractions resulted in similar effects (reduced process rates) at both plants. For example, the initial denitrification rates (NUR1) were up to 30% lower during the ''conventional''...