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Wyniki wyszukiwania dla: functional safety
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RecA Proteins from Deinococcus geothermalis and Deinococcus murrayi - Cloning, Purification and Biochemical Characterisation
PublikacjaEscherichia coli RecA plays a crucial role in recombinational processes, the induction of SOS response and mutagenic lesion bypasses. It has also been demonstrated that RecA protein is indispensable when it comes to the reassembly of shattered chromosomes in gamma-irradiated Deinococcus radiodurans, one of the most radiation-resistant organisms known. Moreover, some functional differences between E. coli and D. radiodurans RecA...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublikacjaAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Increased cytotoxicity of an unusual DNA topoisomerase II inhibitor compound C-1305 toward HeLa cells with downregulated PARP-1 activity results from re-activation of the p53 pathway and modulation of mitotic checkpoints
PublikacjaOur previous studies have shown that murine fibroblast cells, in which PARP-1 gene was inactivated by gene disruption, are extremely sensitive to triazoloacridone compound C-1305, an inhibitor of DNA topoisomerase II with unusual properties. Here, we show that pharmacological inhibition of PARP-1 activity by its inhibitor compound NU1025, sensitizes human cervical carcinoma HeLa cells to compound C-1305 compared to treatment with...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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IMPROVING STUDENT SKILLS WITH ENGAGING IN HERITAGE PROTECTION PROJECTS. CASE STUDY OF ARCHITECTURAL INVENTORY WORKS AT WISŁOUJŚCIE FORTRESS, POLAND (2017)
PublikacjaToday's educational offer at universities contains a lot of theoretical and general knowledge, which becomes less understandable and less suitable for students of the new generation. Student's educational needs aimed at increasing the practical experience necessary for future professional life. Heritage conservation projects are a good opportunity to implement project-based learning methods. Such projects can be scientific and...
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Novel steroid sulfatase inhibitors based on N ‐thiophosphorylated 3‐(4‐aminophenyl)‐coumarin‐7‐O‐sulfamates
PublikacjaIn the present work, we described convenient methods for the synthesis ofN-thiophosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates as steroid sulfatase(STS) inhibitors. To design the structures of the potential STS inhibitors, molecularmodeling techniques were used. A computational docking method was used to deter-mine the binding modes of the synthesized inhibitors as well as to identify potentialinteractions between specified...
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Design and characterization of apatite La9.8Si5.7Mg0.3O26±δ-based micro-tubular solid oxide fuel cells
PublikacjaIn this study, electrolyte-supported (Cell A) and anode-supported (Cell B) micro-tubular solid oxide fuel cells (SOFCs) based on the La9.8Si5.7Mg0.3O26±δ (LSMO) electrolyte is built through an extrusion and dip-coating processes. The formulations and process conditions for these cells are established and optimized. Both cell configurations show no visible delamination or cracking, and reaction zones and inter-diffusion of any species...
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Folate/homocysteine metabolism and lung cancer risk among smokers
PublikacjaBackground: Folate and homocysteine are involved in DNA synthesis and methylation processes, which are deregulated during carcinogenesis. Objectives: The aim of this study was to assess the relationship between folate/homocysteine concentrations, the functional polymorphisms of folate/homocysteine genes and lung cancer risk among cigarette smokers. Study design: The study included 132 lung cancer patients and 396 controls from...
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Determination of trace levels of eleven bisphenol A analogues in human blood serum by high performance liquid chromatography–tandem mass spectrometry
PublikacjaChemicals showing structural or functional similarity to bisphenol A (BPA), commonly called BPA analogues, have recently drawn scientific attention due to their common industrial and commercial application as a substitute for BPA. In the European Union, the use of BPA has been severely restricted by law due to its endocrine disrupting properties. Unfortunately, it seems that all BPA analogues show comparable biological activity,...
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Settlement Networks in Polish Spatial Development Regional Plans
PublikacjaIn 1999, ten years after the great political changes in Poland, 16 self-governed regions (in Polish: voivodeship) were created. According to Polish law, voivodeship spatial development plans, or regional plans in short, determine basic elements of the settlement network. No detailed regulations indicate the specific elements of the settlement network or what features of these elements should be determined. For this reason, centres...
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Acetate-Induced Disassembly of Spherical Iron Oxide Nanoparticle Clusters into Monodispersed Core−Shell Structures upon Nanoemulsion Fusion
PublikacjaIt has been long known that the physical encapsulation of oleic acid-capped iron oxide nanoparticles (OA−IONPs) with the etyltrimethylammonium (CTA+) surfactant induces the formation of spherical iron oxide nanoparticle clusters (IONPCs). However, the behavior and functional properties of IONPCs in chemical reactions have been largely neglected and are still not well-understood. Herein, we report an unconventional ligand-exchange...
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Selected anionic and cationic surface active agents: case study on the Kłodnica sediments
PublikacjaSurface active agents (surfactants) are a group of chemical compounds, which are used as ingredients of detergents, cleaning products, cosmetics and functional products. After use, wastes containing surfactants or their degradation products are discharged to wastewater treatment plants or directly into surface waters. Due to their specific properties of SAAs, compounds are able to migrate between different environmental compartments...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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A modern solid waste management strategy – the generation of new by-products
PublikacjaTo benefit the environment and society, EU legislation has introduced a ‘zero waste’ strategy, in which waste material should be converted to resources. Such legislation is supported by the solid waste hierarchy concept, which is a set of priorities in waste management. Under this concept, municipal solid waste plants (MSWPs) should be equipped with sorting and recycling facilities, composting/incineration units and landfill prisms...
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Effects of consecutive apneas on pial artery pulsation and subarachnoid width in healthy subjects
PublikacjaHypercapnia is known to dilate the pial artery, disrupt cerebral autoregulation and increase pial artery pulsation. The cerebral blood flow velocity (CBFV) response to hypercapnia is biphasic. Below the threshold for the increase of blood pressure (BP) with carbon dioxide partial pressure (pCO2), the CBFV measurement reflects vascular reactivity to pCO2 alone at a constant BP. Above this threshold, the CBFV measurement provides...
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Musical inspiration in contemporary architecture - to build a music and to hear an architecture
PublikacjaThe goal of this research is chosen from a wide range of subjects within two fields of knowledge on the crossroads between music and architecture There are many designs in modern contemporary architecture that would illustrate the relationship between music and architecture, mainly through musical inspiration. The article shows contemporary musical and architectural discussion that cross over from the theoretical to the practical...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Improving in-situ biomethanation of sewage sludge under mesophilic conditions: Performance and microbial community analysis
PublikacjaThis research investigated the application of in-situ biological hydrogen methanation within a continuous stirred tank reactor (CSTR) system under mesophilic conditions, with sewage sludge used as the substrate. Two CSTRs with an effective capacity of 5 L were installed and loaded with inoculum sludge with a volatile solid (VS) concentration of 1.2–1.5 %. They were fed mixed waste sludge with an organic loading rate (OLR) of 1.5...
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Sewage sludge co-pyrolysis with agricultural/forest residues: A comparative life-cycle assessment
PublikacjaThis study aims to determine the sustainability and energy efficiency of co-pyrolysis scenarios as treatment processes for municipal sewage sludge through a life cycle assessment (LCA). In addition, sensitivity and energy recovery analyses are conducted to determine the possible methods for optimizing the co-pyrolysis process from a circular bioeconomy perspective. Corncob and wood residue have been selected as potential co-feed...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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The impact of filler thermomechanical modifications on static and dynamic mechanical performance of flexible foamed polyurethane/ground tire rubber/zinc borate composites
PublikacjaThe rapid development of the automotive industry is very beneficial to many aspects of human life, but it is also a very significant environmental burden. The most straightforward impact is related to the generation of exhaust, but the management of post-consumer car parts is also a major challenge. Among them, waste tires are very burdensome due to their enormous numbers. Therefore, it is essential to develop novel, environmentally...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Rapid Design Centering of Multi-Band Antennas Using Knowledge-Based Inverse Models and Response Features
PublikacjaAccounting for manufacturing tolerances as well as uncertainties concerning operating conditions and material parameters is one of the important yet often neglected aspects of antenna development. Appropriate quantification of uncertainties allows for estimating the fabrication yield but also to carry out robust design (e.g., yield maximization). For reliability reasons, statistical analysis should be executed at the accuracy level...
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Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation
PublikacjaThe 21st century has already brought us a plethora of new threats related to viruses that emerge in humans after zoonotic transmission or drastically change their geographic distribution or prevalence. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first spotted at the end of 2019 to rapidly spread in southwest Asia and later cause a global pandemic, which paralyzes the world since then. We have designed novel...
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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublikacjaTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublikacjaContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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Electrochemical performance of indium-tin-oxide-coated lossy-mode resonance optical fiber sensor
PublikacjaAnalysis of liquids performed in multiple domain, e.g., optical and electrochemical (EC), has recently focus significant attention. Our previous works have shown that a simple device based on indium-tin-oxide (ITO) coated optical fiber core may be used for optical monitoring of EC processes. At satisfying optical properties and thickness of ITO a lossy-mode resonance (LMR) effect can be obtained and used for monitoring of optical...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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The metabolic activity of denitrifying microorganisms accumulating polyphosphate in response to addition of fusel oil
PublikacjaThe effect of distillery waste product (fusel oil) as an alternative external organic carbon source (EOCS) was investigated in terms of the metabolic properties of denitrifying polyphosphate accumulating organisms (DPAOs). Samples of the non-acclimated biomass were collected from a local full-scale wastewater treatment plant employing A2/O type bioreactors. The acclimated biomass was obtained after cultivation (with fusel oil added)...
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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer
PublikacjaMembrane-active antibiotics are known to selectively target certain pathogens based on cell membrane properties, such as fluidity, lipid ordering, and phase behavior. These are in turn modulated by the composition of a lipid bilayer and in particular by the presence and type of membrane sterols. Amphotericin B (AmB), the golden standard of antifungal treatment, exhibits higher activity toward ergosterol-rich fungal membranes, which...
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ENERGY AND EMISSION QUALITY RANKING OF NEWLY PRODUCED LOW-SULPHUR MARINE FUEL
PublikacjaThe article describes the methodology of engine tests on new types of low-sulphur marine fuels in laboratory conditions in order to conduct a comprehensive assessment of their suitability for powering full-size marine engines. The innovativeness of the proposed solution consists of adapting the laboratory Diesel Engine Test Bed to carry out experimental tests using residual and alternative fuels so that it is possible to imitate...
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Cloning and characterization of a novel cold-active glycoside hydrolase family 1 enzyme with beta-glucosidase, beta-fucosidase and beta-galactosidase activities.
PublikacjaBackground: Cold-active enzymes, sourced from cold-adapted organisms, are characterized by high catalytic efficiencies at low temperatures compared with their mesophilic counterparts, which have poor activity. This property makes them advantageous for biotechnology applications as it: (i) saves energy costs, (ii) shortens the times for processes operated at low temperatures, (iii) protects thermosensitive substrates or products...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublikacjaBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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Role of Human UDP-Glucuronosyltransferases in the Biotransformation of the Triazoloacridinone and Imidazoacridinone Antitumor Agents C-1305 and C-1311 : Highly Selective Substrates for UGT1A10
Publikacja5-Diethylaminoethylamino-8-hydroxyimidazoacridinone, C-1311 (NSC-645809), is an antitumor agent shown to be effective against breast cancer in phase II clinical trials. A similar compound, 5-dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, shows high activity against experimental tumors and is expected to have even more beneficial pharmacological properties than C-1311. Previously published studies showed that these...
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PARP inhibition potentiates the cytotoxic activity of C-1305, a selective inhibitor of topoisomerase II, in human BRCA1-positive breast cancer cells
PublikacjaTwo cellular proteins encoded by the breast and ovarian cancer type 1 susceptibility (BRCA1 and BRCA2) tumor suppressor genes are essential for DNA integrity and the maintenance of genomic stability.Approximately 5-10% of breast and ovarian cancers result from inherited alterations or mutations in these genes.Remarkably, BRCA1/BRCA2-deficient cells are hypersensitive to selective inhibition of poly(ADPribose) polymerase 1 (PARP-1),...
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Progress in ATRP-derived materials for biomedical applications
PublikacjaThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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Enhancing chain-elongating microbiomes: Sequential fungi-bacteria cooperation for efficient food waste upgrading using endogenous electron donors
PublikacjaThe upgrading of organic waste such as food waste (FW) into medium-chain carboxylates (MCC) is within a bio-based circular economy concept. An efficient chain elongation (CE) microbiome is difficult to obtain, which normally requires long-term acclimatization and an exogenous supplement of electron donor (ED, especially ethanol). In this study, the CE microbiome was rapidly shaped within 18 days and an efficient endogenous ethanol-based...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublikacjaThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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The Impact of Isocyanate Index and Filler Functionalities on the Performance of Flexible Foamed Polyurethane/Ground Tire Rubber Composites
PublikacjaThe structure and performance of polyurethane (PU) foams are strongly driven by the stoichiometry of the polyaddition reaction, quantitatively described by the isocyanate index. It determines the balance between isocyanate and hydroxyl groups in the reacting system and is affected by the introduction of additional functionalities originated, e.g., from applied fillers. Nevertheless, this issue is hardly taken into account in research...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Residual Current Devices: Selection, Operation, and Testing
PublikacjaIn this book, the idea for residual current protection has been presented. The evolution in construction types of residual current devices, which has taken place over decades, is discussed. Types and functional properties of the contemporary residual current devices are described. The main parameters of these devices, from the point of view of their selection and application, are indicated. Special constructions of the protective...
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Application of Msplit method for filtering airborne laser scanning data sets to estimate digital terrain models
PublikacjaALS point cloud filtering involves the separation of observations representing the physical terrain surface from those representing terrain details. A digital terrain model (DTM) is created from a subset of points representing the ground surface. The accuracy of the generated DTM is influenced by several factors, including the survey method used, the accuracy of the source data, the applied DTM generation algorithm, and the survey...
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Estimation of groundwater recharge in a shallow sandy aquifer using unsaturated zone modeling and water table fluctuation method
PublikacjaQuantification of groundwater recharge is one of the most important issues in hydrogeology, especially in view of the ongoing changes in climate and land use. In this study, we use numerical models of 1D vertical flow in the vadose zone and the water table fluctuation (WTF) analysis to investigate local-scale recharge of a shallow sandy aquifer in the Brda outwash plain in northern Poland. We show that these two methods can be...
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Possibility of Using Tea Fungus for Fermentation of Beetroot and Carrot Pomace Beverages
PublikacjaFermented beverages obtained from plant-based raw materials are becoming more popular due to their beneficial effects on human health. These include kombucha beverages, which are obtained by fermenting tea brew using the so-called tea fungus, which includes acetic acid bacteria and osmophilic yeast. A consortium of these microorganisms could also be used to prepare functional fermented beverages obtained from extracts of vegetable...
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Analysis of IPv6 handovers in IEEE 802.16 environment
PublikacjaThe second generation of WiMAX solutions, based on IEEE 802.16-2005 standard, offers limited mobility support. Unfortunately, after quickly changing the point of attachment on the WiMAX data link layer (DLL), very slow and inefficient IPv6 reconfiguration takes place. Delays introduced by automatic configuration (DHCPv6 and IPv6 protocols) and Mobile IPv6 can easily diminish or even render useless all benefits gained using the...
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Impact of Large-scale urban interventions on contemporary city centers. Gdansk case study. Wpływ przedsiewzięć urbanistycznych dużej skali na centra miast. Studium przypadku Gdańska
PublikacjaLarge scale urban interventions have become a common development practice in cotemporary cities, allowing achieving rapid changes in their urban structure. They can be analyzed taking into account various perspectives. Some of them include planning and development models, transformation of brownfields and other types of distressed urban areas, as well as consequences and results of their implementation in existing urban structures....
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Conducting polymers for biodegradable metallic implants
PublikacjaNowadays 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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Use of Daylight and Aesthetic Image of Glass Facades in Contemporary Buildings
PublikacjaThe paper deals with the architecture of contemporary buildings in respect to their aesthetic image created by the use of natural light. Sustainability is regarded as a principle of contemporary architecture, where daylighting is an important factor as it affects energy consumption and environmental quality of the space inside a building. Environmental awareness of architecture, however, involves a much wider and more holistic...
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Modern Management Challenges of Floating Housing Development
PublikacjaThe aim of the article is to identify factors that determine the development and management models of floating housing development in the analyzed countries. The author indicates factors determining the possibility of settling on bodies of water in Poland, and restrictions connected with this type of development, as well as the need for specialized persons and companies ready to meet the challenges of the modern management of hydro-technical...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...