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Search results for: in situ measurements
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TB11 test for short w-beam road barrier
PublicationFEM (Finite Element Method) is well-suited and widely used tool for simulating a range of phenomena: from these with simple and static behaviour, up to those complicated, highly nonlinear and involving many contacts. In present paper we use one of the advantages of FEM: parametric study could be easily performed and is more economical than series of in-situ tests. If recommended practices is carefully followed, results obtained...
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Ball milling treatment of Mn3O4 regulates electron transfer pathway for peroxymonosulfate activation
PublicationHeterogeneous metal catalysts have attracted considerable interest in advanced oxidation processes (AOPs) for wastewater treatment by activating peroxymonosulfate (PMS). However, it remains challenging to the rational design of efficient reaction pathway for high-performance contaminants removal by regulating the inherent structure of metal oxides. Herein, a high-energy ball milling method was employed to modulate the electronic...
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The Application of a Mobile Unmanned Device for Monitoring Water and Sediment Pollution in the Port of Gdynia
PublicationPollution in the Port of Gdynia can encompass various types of substances and contaminants that affect the quality of water and sediment in this region. Ships entering and leaving the port can release pollutants such as oil, fuel, waste, and chemicals into the water. Controlling and monitoring these pollutants is a crucial part of environmental stewardship. In recent years, uncrewed units have been increasingly in use for in situ...
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Polymer derived SiOC/Sn nanocomposites from a low-cost single source precursor as anode materials for lithium storage applications
PublicationMetal- based materials capable of lithium (Li) alloy formation are key to realization of the next generation of high-energy density anodes for Li-ion batteries, owing to their high storage capacity. Designing a good sup- porting matrix is essential for homogeneously nesting these metallic nanodomains, to effectively utilize their high capacity while tackling the volume expansion issues. Silicon oxycarbides (SiOC), obtained via...
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The Toolbox of Methods for Multidirectional Characterization of Dietary Nucleic Acids; Verification for Raw and Processed Food Products
PublicationCurrently, the nutritional value of food is associated mainly with components such as proteins, carbohydrates, and lipids. However, another important macromolecules present in many foods are dietary nucleic acids (dietNA), i.e., DNA as well as both coding and non-coding RNAs. In the context of food chemistry and nutrition, dietNA are nowadays vastly neglected. In consequence, there are no dedicated methodologies to characterize...
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Reclaimed rubber in-situ grafted with soybean oil as a novel green reactive plasticizer in SBR/silica compounds
PublicationPolymer recycling and biodegradable polymeric materials are two major routes towards the sustainable development of polymer materials which contributes to the management of waste. In this regard, an eco-friendly approach is presented wherein high reclaiming degree of ground tire rubber (GTR) was achieved by low-temperature oxidation under swollen action of soybean oil. In-situ reclaimed GTR with soybean oil was cured into reactive...
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Bioactive hybrid metal-organic framework (MOF)-based nanosensors for optical detection of recombinant SARS-CoV-2 spike antigen
PublicationFast, efficient, and accurate detection of SARS-CoV-2 spike antigen is pivotal to control the spread and reduce themortality of COVID-19. Nevertheless, the sensitivity of available nanobiosensors to detect recombinant SARS-CoV-2 spike antigen seems insufficient. As a proof-of-concept, MOF-5/CoNi2S4 is developed as a low-cost, safe, and bioactive hybrid nanostructure via the one-pot high-gravity protocol. Then, the porphyrin, H2TMP,...
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Akustyczne zobrazowanie morskich osadów dennych
PublicationPrzedstawiany temat rozprawy doktorskiej: „Akustyczne zobrazowanie morskich osadów dennych”, prezentuje metody zobrazowania struktury osadów dennych pozyskanych z sondowania akwenu echosondą parametryczną SES-2000 Standard oraz urządzeniami pomocniczym — echosondą wielowiązkową EM3002 i sonarem bocznym. Tezą jest wykazanie, że metody akustyczne dają możliwość bezinwazyjnej klasyfikacji osadów dennych. Hipoteza zakłada, że istnieje...
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New synthesis route of highly porous InxCo4Sb12 with strongly reduced thermal conductivity
PublicationHighly porous, In-filled CoSb3 skutterudite materials with an attractive thermoelectric figure of merit (ZT * 1) and corresponding dense samples were fabricated through the cost-effective method of reduction in oxides in dry hydrogen and the pulsed electric current sintering (PECS) method, respectively. The reduction process was described in detail using in situ thermogravimetric analysis of Co2O3, Sb2O3 and In(NO3)35H2O separately...
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Efektywna metoda selenenylowania z użyciem diselenidu O,O-diizopropylofosforotioilowego
PublicationTworzenie wiązania C-Se odbywa się zwykle z wykorzystaniem elektrofilowego bromku fenyloselenenylowego generowanego in situ z diselenidu difenylowego. Fenyloselenenylowanie soli sodowych malonianów, użytych z 10-krotnym nadmiarem, prowadzi do powstawania znaczących ilości di(fenyloselenenylo)malonianów obok głównych produktów mono-selenenylowania. 2-Fenyloselenenylomaloniany wykorzystano m.in. w reakcji rodnikowej addycji do wiązania...
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Diagnosis of Damage in a Steel Tank with Self-Supported Roof through Numerical Analysis
PublicationThe safety of civil engineering structures is one of the most important issues of building industry. That is why the assessment of the damage-involved structural response has recently become of major concern to engineers. Among a number of different approaches to diagnosis of damage, the method of measuring the changes in natural frequencies is considered to be one of the most effective indicators of global damage. From the practical...
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Small-scale passive emission chamber for screening studies on monoterpene emission flux from the surface of wood-based indoor elements
PublicationAnalysis of literature data published in the last fewyears leads to the conclusion that in the process of assessment of emission flux of organic compounds emitted from different types of equipment and finishing materials, new types of devices, among which small-scale passive emission chambers for the performance of in-situ research are designed and applied on a larger scale. These devices can be successfully used for the assessment...
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Uszkodzenia sieci kanalizacji sanitarnej. Wpływ na środowisko
PublicationNieszczelność sieci powoduje zanieczyszczenie gleby i wód w otoczeniu kanału. W przypadku posadowienia kanału poniżej poziomu wód gruntowych dochodzi do występowania zjawiska infiltracji wód gruntowych do nieszczelnego kanału lub eksfiltracji ścieków z kanału do gruntu. Istniejąca metodyka terenowych badań geotechnicznych pozwala ocenić stan środowiska i wpływ na nie budowli inżynierskich oraz określić przepuszczalność hydrauliczną...
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Kompozyty poliuretanowo-gumowe otrzymane przy udziale recyklatów gumowych jako sposób na zagospodarowanie poużytkowych opon samochodowych
PublicationW pracy doktorskiej przedstawiono wyniki badań dotyczące opracowania oraz charakterystyki właściwości nowych kompozytów poliuretanowo-gumowych (KPG), przydatnych do zastosowań praktycznych, otrzymywanych z trzech typów lanych elastomerów uretanowych (LEU) oraz dwóch odmian recyklatów gumowych (RG), produkowanych w procesach mechanicznego rozdrabniania poeksploatacyjnych opon samochodowych w temperaturze otoczenia i w warunkach...
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Green monoterpenes based deep eutectic solvents for effective BTEX absorption from biogas
PublicationThe combustion of biogas which contains significant amounts of monoaromatic hydrocarbons, i.e. benzene, ethylbenzene, toluene, and xylene (BTEX) can cause many technological, environmental, and health problems. Therefore, in these studies, a new physical absorption method based on deep eutectic solvents (DES) consisting of monoterpenes and carboxylic acids was developed for BTEX removal. A total of 39 DES were synthesized, of which...
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Structural motifs in the Cu(II), Mn(II) and Zn(II) complexes based on N,N,N-donor dipodal or N,N,N,N-donor tripodal ligands obtained in situ: Synthesis, crystal structures and xanthine oxidase inhibition properties
PublicationA series of four novel transition metal complexes, [Cu(NCS)2L1] (1), [Mn(NCS)2L1] (2) where L1 = bis(1-(3,5-dimethylpyrazolyl)methyl)amine, [Mn(NCS)2L2] (3) and [Zn(NCS)L2]2[Zn(NCS)4] (4) where L2 = tris(1-(3,5-dimethylpyrazolyl)methyl)amine, has been obtained in situ by a one-step, one-pot synthetic path starting from 1-hydroxymethyl-3,5-dimethylpyrazole (L). The isolated complexes were fully characterised by elemental analysis,...
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MAPPING SOUTH BALTIC NEAR-SHORE BATHYMETRY USING SENTINEL-2 OBSERVATIONS
PublicationOne of the most promising new applications of remote observation satellite systems (RO) is the near-shore bathymetry estimation based on spaceborn multispectral imageries. In recent years, many experiments aiming to estimate bathymetry in optically shallow water with the use of remote optical observations have been presented. In this paper, optimal models of satellite derived bathymetry (SDB) for relatively turbid waters of the...
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Material Design and Optimisation of Electrochemical Li-Ion Storage Properties of Ternary Silicon Oxycarbide/Graphite/Tin Nanocomposites
PublicationIn this work, we present the characterization and electrochemical performance of various ternary silicon oxycarbide/graphite/tin (SiOC/C/Sn) nanocomposites as anodes for lithium-ion batteries. In binary SiOC/Sn composites, tin nanoparticles may be produced in situ via carbothermal reduction of SnO2 to metallic Sn, which consumes free carbon from the SiOC ceramic phase, thereby limiting the carbon content in the final ceramic nanocomposite....
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Synteza i właściwości jonowoprzewodzących materiałów poliuretanowych
PublicationPrzewodzące kompozyty poliuretanowe otrzymywano w syntezie dwuetapowej. W pierwszym etapie syntetyzowano prepolimer uretanowy. W tym celu poddawano reakcji 4,4'-diizocyjanianu difenylometanu (MDI) oraz oligoeterol ( PTMG 1000, PTMG 2000 lub Rokopol D-2002). W drugim etapie jako przedłużacz łańcuchów stosowano 1,4-butanodiol (BDO). Elastomery te były domieszkowane solami LiClO4 lub LiCl oraz modyfikowane montmorylonitem. Domieszkowanie...
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Photocatalytically Active TiO2/Ag2O Nanotube Arrays Interlaced with Silver Nanoparticles Obtained from the One-Step Anodic Oxidation of Ti–Ag Alloys
PublicationThe development of a photocatalyst with remarkable activity to degrade pollutants in aqueous and gas phase requires visible lightresponsive stable materials, easily organized in the form of a thin layer (to exclude the highly expensive separation step). In this work, we present a one-step strategy for synthesizing material in the form of a self-organized TiO2/Ag2O nanotube (NT) array interlaced with silver nanoparticles (as in a...
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Diamond-Based Supercapacitors with Ultrahigh Cyclic Stability Through Dual-Phase MnO2-Graphitic Transformation Induced by High-Dose Mn-Ion Implantation
PublicationWhile occasionally being able to charge and dischargemore quickly than batteries, carbon-based electrochemical supercapacitors(SCs) are nevertheless limited by their simplicity of processing, adjustableporosity, and lack of electrocatalytic active sites for a range of redox reactions.Even SCs based on the most stable form of carbon (sp3carbon/diamond)have a poor energy density and inadequate capacitance retention during longcharge/discharge...
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CaZnO-based nanoghosts for the detection of ssDNA, pCRISPR and recombinant SARS-CoV-2 spike antigen and targeted delivery of doxorubicin
PublicationOverexpression of proteins/antigens and other gene-related sequences in the bodies could lead to significant mutations and refractory diseases. Detection and identification of assorted trace concentrations of such proteins/antigens and/or gene-related sequences remain challenging, affecting different pathogens and making viruses stronger. Correspondingly, coronavirus (SARS-CoV-2) mutations/alterations and spread could lead to overexpression...
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Is it possible to create a unified urban greenery management system (UGMS) on a national scale? The concept for EU Member State of Poland
PublicationMotives: Currently developed urban greenery management systems (UGMS) are limited in scope and profiled towards solving particular issues. Moreover, due to the lack of common standards and solutions, UGMS implementation requires considerable financial effort, which is only feasible for wealthy urban centres. There is a need for universal, cost-effective technological solutions which could constitute a common urban green infrastructure...
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Recycling of Industrial Waste as Soil Binding Additives—Effects on Soil Mechanical and Hydraulic Properties during Its Stabilisation before Road Construction
PublicationTo improve the in situ soil stabilization, different chemical additives are used (ion exchange compounds, additives based on H2SO4 or vinyl polymers, and organic additives using lignosul- fonates). One interesting alternative is the production of additives from various waste materials. The extensive testing of waste-based blends with soil was performed; the mechanical (unconfined compressive strength (UCS)) and hydraulic (capillary...
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Geochemical fractionation of organic matter in the Jurassic-Cretaceous Vaca Muerta shale, Argentina
PublicationSeveral studies have indicated the presence of more than one generation of bitumen that could be isolated from rocks through sequential extraction or after demineralization or both. Nabbefeld et al. (2010a) and Holman et al. (2012, 2014) termed bitumen obtained after solvent extraction from the undigested rock as “Bitumen I" and that obtained by extraction after demineralization of rock as “Bitumen II.” The occurrence of different...
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublicationPer- 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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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublicationThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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Diagnostyka wibracyjna obiektów mostowych z zastosowaniem czujników rotacji
PublicationW pracy przedstawiono aktualizację parametrów na podstawie częstotliwości i postaci drgań własnych przy użyciu iteracyjnej procedury bazującej na macierzy wrażliwości z wykorzystaniem pomiarów rotacyjnych i translacyjnych stopni swobody. Zagadnienia zawarte w pracy koncertują się na aktualizacji parametrów modelu MES. W rozprawie zaproponowano 12 autorskich indeksów oraz autorskie definicje macierzy wag w 8 wariantach. Dokonano...
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Hybrid TiO2–Polyaniline Photocatalysts and their Application in Building Gypsum Plasters
PublicationHybrid materials of conjugated polymer and titanium(IV) oxide have attracted considerable attention concerning their potential benefits, including (i) ecient exploitation of visible light, (ii) a high adsorption capacity for organic contaminants, (iii) and eective charge carriers separation. The new class of the photocatalysts is promising for the removal of environmental pollutants in both aqueous and gaseous phases. For the first...
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The New Test Procedure for Group-Type Composition of Base Oils of Lubricating Oils, Especially Emitted into the Environment
PublicationMineral base oil, a product of multistep fine refining of the relevant fractions from vacuum distillation of crude oil, is a main component of so-called mineral lubricating oils containing aliphatic and alicyclic substituted aromatic hydrocarbons, i.e., derivatives of benzene and biphenyl. Mineral lubricating oil is composed mostly of mineral base oil and a low amount of enriching additives, most often products of advanced organic...
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IN VITRO PROPAGATION OF RHODODENDRON TOMENTOSUM - AN ENDANGERED ESSENTIAL OIL BEARING PLANT FROM PEATLAND
PublicationRhododendron tomentosum Harmaja (formerly Ledum palustre L.) is a medicinal peat bog plant native to northern Europe, Asia and North America. This plant has a distinctive aroma thanks to the presence of essential oil, to which it also owes its anti-inflammatory, analgesic, antimicrobial and insecticidal properties. However, in Europe R. tomentosum is classified as an endangered species, mainly due to degradation of peatlands. In...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Diamondized carbon nanoarchitectures as electrocatalytic material for sulfate-based oxidizing species electrogeneration
PublicationThe introduction of nanotechnology seems to be an imperative factor to intensify the synergic effects of electrocatalytic materials to produce strong oxidant species or to increase the active sites on their surfaces as well as to enhance the conversion yield in a fuel cell, high-added value products, electrolytic treatment for environmental protection or the detection limit in electroanalysis. Recently, a new type of 3D-diamond...
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Assessment of River Water Quality and Pollution Status Using Physicochemical and Biometrics, Awetu River, Ethiopia
PublicationThe surface water is contaminated by a variety of synthetic organic and inorganic compounds, chemicals, and nutrients; due to this reason, the quality of the water resources of Ethiopia is declining at an alarming rate, resulting in severe environmental degradation. The main objective of the study was to recognize the pollution status river for the study area by physicochemical parameters and the extent of microbial environmental...
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Experimental and numerical study of thermal and electrical potential of BIPV/T collector in the form of air-cooled photovoltaic roof tile
PublicationAmong renewable energy sources, Building-Integrated Photovoltaic/Thermal (BIPV/T) systems are gaining increasing interest. To improve their economic competitiveness, technologies that increase their efficiency are searched for. The paper is devoted to evaluating the impact of various air-cooling configurations on the thermal and electrical performance of a photovoltaic roof tile. A numerical model of the own experimental system...
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Selective H2 production from plastic waste through pyrolysis and in-line oxidative steam reforming
PublicationThis study deals with the proposal of pyrolysis and in-line oxidative steam reforming (P-OSR) for plastic waste valorization and assesses the potential of this strategy for the selective production of H2. Overall, the study aims at progressing towards the fine-tuning of the pyrolysis-reforming technology by co-feeding O2. Thus, a multi-point O2 injection system has been developed to ensure a suitable O2 distribution in the reforming...
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Pharmaceuticals and other contaminants of emerging concern in Admiralty Bay as a result of untreated wastewater discharge: Status and possible environmental consequences
PublicationConsidering how the impact of human activity in Antarctica is growing, the aim of this study was to conduct the first assessment of pharmaceuticals and personal care products (PPCPs), other emerging contaminants (ECs), and antibiotic resistance genes present in the western shore of the Admiralty Bay region of King George Island. In total, more than 170 substances were evaluated to assess the potential environmental risks they pose...
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Exsolution of Ni nanoparticles on the surface of cerium and nickel co-doped lanthanum strontium titanate as a new anodic layer for DIR-SOFC. Anti-coking potential and H2S poisoning resistance of the prepared material
PublicationThe aim of this study was to evaluate a new catalytic material for biogas fueled DIR-SOFC. This material was a perovskite-type SrTiO3 doped with La, Ce and Ni of a general formula La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-σ (LSCNT). Additional preparation steps were undertaken to promote a nickel exsolution process. Heat post-treatment of powders in a humidified H2 resulted in an intensive growth of nickel nanoparticles (NPs) while the temperature...
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Nitrogen removal via the nitrite pathway during wastewater co-treatment with ammonia-rich landfill leachates in a sequencing batch reactor
PublicationThe biological treatment of ammonia-rich landfill leachates due to an inadequate C to N ratio requires expensive supplementation of carbon from an external carbon source. In an effort to reduce treatment costs, the objective of the study was to determine the feasibility of nitrogen removal via the nitrite pathway during landfill leachate co-treatment with municipal wastewater. Initially, the laboratory-scale sequencing batch reactor...
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Fabrication, microstructure and properties of Al-Si -Fe-Cu in situ composites.
PublicationW poszukiwaniu tanich kompozytów na bazie stopów Al powstała koncepcja otrzymywania kompozytów in situ o osnowie stopu Al-Si w reakcji ciekłego stopu Al-Si (Al-Si11, Al-Si25) z proszkiem Fe. Powstałe wydzielenia np. iglastego AlFe4Si w stopie AlSi25 o niezbyt wysokiej twardości (rys.2) stanowią skuteczne wzmocnienie stopu pod względem twardości, sztywności i wytrzymałości na ściskanie jak też obniżonej ścieralności. Jednak znaczny...
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Influence of Soft Soil Samples Quality on the Compressibility and Undrained Shear Strength – Seven Lessons Learned From the Vistula Marshlands
PublicationThis technical article presents the influence of sample quality on the compressibility parameters and undrained shear strength ( c u ) of soft soils from the Vistula Marshlands. The analysis covers: (1) quality of soft soil according to three criteria: void ratio (Δ e / e 0 index), volumetric strain (Δ ɛ v ) and C r / C c ratio; (2) influence of storage time on quality; (3) influence of sample quality on undrained shear strength...
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Modelling the impact of the agricultural holdings and land-use structure on the quality of inland and coastal waters with an innovative and interdisciplinary toolkit
PublicationThe changes taking place in the marine coastal zones are extremely important, as about 40% of the human population currently lives in the coastal areas (within 100 kilometres of the coastline) increasing anthropogenic pressure on the marine ecosystems. Agriculture is a significant source of nutrients to the marine environment that increase hypoxia, eutrophication and may pose a threat to the services provided by ecosystems. In...
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Structural analysis as a supporting method for the research of the medieval brick architecture
PublicationChronology of brick historical buildings might be established much more precisely than the chronology of stone ones due to the architectural and metrical analysis of bricks, mortars and brickworks. Comparison of historical sources allows to reconstruct the previous stages of constructing monuments. Causations between transformations and developments of monuments are usually interpreted as the results of artistic or ideological...
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Pobieranie próbek analitów z grupy BTEX z powietrza atmosferycznego w celu uzyskania informacji analitycznych niezbędnych do ich mapowania na terenach zurbanizowanych
PublicationDziałalność człowieka związana z realizacją jego potrzeb stała się przyczyną zwiększenia emisji do powietrza atmosferycznego substancji szkodliwych, jakimi są związki z grupy BTEX (benzen, toluen, etylobenzen, ksyleny), uznane za markery narażenia organizmu ludzkiego na lotne związki organiczne. W ostatnich latach szerokie zastosowanie w monitoringu jakości powietrza atmosferycznego na obszarach zurbanizowanych znalazła technika...
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Application of passive sampling techniques as a usable tool in the field of environmental quality monitoring
PublicationAnalysis of literature data published for the past 20 years leads to the conclusion, that passive sampling technique has been developing very quickly and is commonly used in the field of monitoring pollutants in air, water and soil environment. The popularity of application of passive sampling techniques in analytical and environmental chemistry results from its many advantages e.g.: Simplicity in use, low costs of exploitation,...
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Efficient Extraction of Fermentation Inhibitors by Means of Green Hydrophobic Deep Eutectic Solvents
PublicationThe methods for hydrogen yield efficiency improvements, the gaseous stream purification in gaseous biofuels generation, and the biomass pretreatment are considered as the main trends in research devoted to gaseous biofuel production. The environmental aspect related to the liquid stream purification arises. Moreover, the management of post-fermentation broth with the application of various biorefining techniques gains importance....
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Conducting polymers for biodegradable metallic implants
PublicationNowadays permanent metallic cardiovascular stents are long-term implants. The long-time presence of such an implant in human body can cause overgrowth of tissue within the treated portion of the vessel, blockage of the circulatory system and many other clinical complications, such as thrombosis, prolonged physical irritations or chronic inflammation. Therefore, in recent years, there is an interest to create biodegradable metallic...
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Chemical Derivatization Processes Applied to Amine Determination in Samples of Different Matrix Composition
PublicationAmines are important biological compounds, and so their analysis and monitoring in various matrices is worthy of investigation and development.Due to the polar nature of amines, chromatographic analysis of free amines is generally unsatisfactory owing to adsorption and decomposition of the solute on the column, resulting in peak tailing and losses. Therefore, many derivatization reactions are employed to reduce the polarity, improve...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...