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Wyniki wyszukiwania dla: functional safety
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Multi-pathway mechanism of polydopamine film formation at vertically aligned diamondised boron-doped carbon nanowalls
PublikacjaBoron-doped carbon nanowall (B:CNW) electrodes were used as a platform for studying the electropolymerisation of dopamine. Due to the unique properties of B:CNW, including the fast charge-transfer kinetics and high surface conductivity, a high degree of reversibility of redox reactions was achieved. Three separated redox peaks were observed on voltammograms and attributed to three fundamental reactions in the dopamine polymerisation...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublikacjaTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5
PublikacjaIn this work, we present our discovery and characterization of a new kagome prototype structure, KV3Sb5. We also present the discovery of the isostructural compounds RbV3Sb5 and CsV3Sb5. All materials exhibit a structurally perfect two-dimensional kagome net of vanadium. Density-functional theory calculations indicate that the materials are metallic, with the Fermi level in close proximity to several Dirac points. Powder and single-crystal...
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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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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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Elastic scattering of electrons by water: An ab initio study
PublikacjaIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Updating a hospital building. A task for innovation design
PublikacjaRefurbishment of a hospital, especially located in a historical building, is a task that goes far beyond a standard framework of architectural practice. A concept of modularity in the architecture of the late nineteenth and early twentieth century was only just to happen, building system installations and technical equipment appeared as the simplest solutions. Inscribing complex functional solutions into such a space is an interesting...
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Phenotypic consequences of the LYS4 gene disruption in Candida albicans
PublikacjaThe main scientific purpose of our studies was to verify the hypothesis that homoaconitase (HA) from Candida albicans, an enzyme catalyzing a second step of the α-aminoadipate pathway (AAP) of L-Lys biosynthesis may become a new target for antifungal chemotherapy. Previous studies indicated that the A. fumigatus mutant lacking the functional lysF gene, encoding HA, exhibited attenuated virulence in a low-dose mouse infection model...
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Chitosan-based nanomaterials for removal of water pollutants
PublikacjaThe rise of micropollutants presents a significant threat to both the environment and human well-being, requiring effective strategies for their mitigation. Chitin serves as the precursor for chitosan, composed of two monomers featuring acetamido and amino groups. Chitosan possesses several noteworthy attributes, including its ability to bind water and fat, humidity content, solubility, consistent molecular weight, and various...
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Tool Wear Monitoring Using Improved Dragonfly Optimization Algorithm and Deep Belief Network
PublikacjaIn recent decades, tool wear monitoring has played a crucial role in the improvement of industrial production quality and efficiency. In the machining process, it is important to predict both tool cost and life, and to reduce the equipment downtime. The conventional methods need enormous quantities of human resources and expert skills to achieve precise tool wear information. To automatically identify the tool wear types, deep...
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Two bacterial small heat shock proteins, IbpA and IbpB, form a functional heterodimer
PublikacjaSmall heat shock proteins (sHsps) are a conserved class of ATP-independent chaperones which in stress conditions bind to unfolded protein substrates and prevent their irreversible aggregation. Substrates trapped in sHsps-containing aggregates are efficiently refolded into native structures by ATP-dependent Hsp70 and Hsp100 chaperones. Most γ-proteobacteria possess a single sHsp (IbpA), while in a subset of Enterobacterales, as...
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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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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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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Comprehensive evaluation of the carbon footprint components of wastewater treatment plants located in the Baltic Sea region
PublikacjaFinland and Poland share similar environmental interests with regard to their wastewater effluents eventually being discharged to the Baltic Sea. However, differences in the influent wastewater characteristics, treatment processes, operational conditions, and carbon intensities of energy mixes in both countries make these two countries interesting for carbon footprint (CF) comparison. This study aimed at proposing a functional...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe 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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Microgrinding with single-disk lapping kinematics.
PublikacjaGrinding operations are carried out with a variety of tool-workpiece configurations. The selection of a grinding process for a particular application depends on part shape, part size, ease of fixture, requirements concerning the acceptable shape errors. It is evident that lapping is very effective in eliminating the waviness while surface grinding is not. Dual disk machines for the double face grinding with planetary kinematics...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Markthal Rotterdam as a contemporary continuation of nineteenth-entury market-halls' architectural ideas in Europe, 3rd International Multidisciplinary Scientific Conference, Social Sciences and Arts, Conference proceedings, book 4, Arts, Performing Arts, Architecture and design, Volume II, Vienna, Austria; pp. 391-398
PublikacjaIn the nineteenth century the reorganization of the European city local trading model resulted in the network of a series of newly constructed covered market halls. The large-format objects superseded the trade forms of previous streets and squares. In the second half of the twentieth century the panoply of the public trade markets was dominated by food super- and hypermarkets. It seemed that the era of old-time market halls,...
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Novel single-stranded DNA-binding proteins from extreme psychrophilic bacterium Psychromonas ingrahamii 37
PublikacjaWe report the identification and characterization of the single-stranded DNA binding protein (SSB) from extreme psychrophilic bacterium Psychromonas ingrahamii 37 (PinSSB) that grows expotentially at -12°C and may well grow at even lower temperatures. PinSSB is one of the largest known bacterial SSB protein consisting 222 amino acid residues with a calculated molecular mass of 25.1 kDa. The analysis by gel filtration chromatography...
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Characterization of exceptionally thermostable single-stranded DNA-binding proteins from Thermotoga maritima and Thermotoga neapolitana
PublikacjaBACKGROUND: In recent years, there has been an increasing interest in SSBs because they find numerous applications in diverse molecular biology and analytical methods.RESULTS: We report the characterization of single-stranded DNA binding proteins (SSBs) from the thermophilic bacteria Thermotoga maritima (TmaSSB) and Thermotoga neapolitana (TneSSB). They are the smallest known bacterial SSB proteins, consisting of 141 and 142 amino...
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Modernization of historic healthcare buildings
PublikacjaThe practice of transforming and adapting the existing healthcare facilities to meet the growing demands of modern medicine applies not only to buildings of historical value. Of course, one can set a time point from which hospitals, erected mostly with industrialized technologies, undergo upgrades for better or worse effect. Existing healthcare buildings or facilities, including historic ones, have to be refurbished and adapted...
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Machining process sequencing and machine assignment in generative feature-based CAPP for mill-turn parts
PublikacjaProcess selection and sequencing, as one of the most complex issues when evaluated from a mathematical point of view and crucial in CAPP, still attract research attention. For the current trend of intelligent manufacturing, machining features (MFs) are the information carriers for workpiece geometry and topology representation. They are basically derived from CAD models and are used by downstream engineering applications. A feature-based...
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Modernisation of existing hospitals
PublikacjaProgress in medicine and development of medical technologies directly affect the evolution of methods for treating patients in hospitals. The main task of 19th-century hospitals was patient care and nursing, while the aim of hospitals today is to diagnose and treat patients effectively in the shortest time possible. The changes which are taking place in methods of treatment affect the functional-spatial layout of hospitals. This...
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Renewable Resources for Polyurethanes and Polyurethane Composites: A Review
PublikacjaEach year, more than two million tons of polyurethane is produced in the EU by reacting isocyanates with polyols made from fossil fuel. In addition, there are appreciable quantities of petroleum based functional additives applied in the industry nowadays for both polyols and polyurethane materials. It is therefore of key importance to develop sustainable economically viable polyols with enhanced functionalities, and thereby reducing...
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Fermi-liquid behavior of binary intermetallic compounds Y3 M (M = Co, Ni, Rh, Pd, Ir, Pt)
PublikacjaA series of polycrystalline samples of Y3 M (M = Co, Ni, Rh, Pd, Ir, Pt), intermetallic binary compounds were synthesized by the arc-melting method. Powder x-ray diffraction (pXRD) confirmed the orthorhombic cementite-type crystal structure and allowed for the estimation of the lattice parameters. Physical properties were investigated by means of electrical resistivity and heat capacity measurements between 1.9 K and 300 K. All...
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Microporous Polyurethane Thin Layer as a Promising Scaffold for Tissue Engineering
PublikacjaThe literature describes that the most efficient cell penetration takes place at 200–500 µm depth of the scaffold. Many different scaffold fabrication techniques were described to reach these guidelines. One such technique is solvent casting particulate leaching (SC/PL). The main advantage of this technique is its simplicity and cost efficiency, while its main disadvantage is the scaffold thickness, which is usually not less than...
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Connected & Automated Urban Mobility, Zombie Cars and Kitchen Knives: Will Autonomous Automobiles, Self-Driving Car-Sharing and Ride-Hailing, and Driverless Shuttles Harm Cities?
PublikacjaThere is a deficiency of supportive evidence to verify thesis that cities are prepared for mobility revolution which already begun and will advance exponentially. Furthermore, present revisions mostly emphasize how emerging mobility solutions will alter transport efficiency or affect mass transit usage, rather than on urban morphology, metropolitan society, nor local communities. Author is thoroughly concerned that municipalities...
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Iron–Sulfur Cluster Biogenesis Chaperones: Evidence for Emergence of Mutational Robustness of a Highly Specific Protein–Protein Interaction
PublikacjaBiogenesis of iron–sulfur clusters (FeS) is a highly conserved process involving Hsp70 and J-protein chaperones. However, Hsp70 specialization differs among species. In most eukaryotes, including Schizosaccharomyces pombe, FeS biogenesis involves interaction between the J-protein Jac1 and the multifunctional Hsp70 Ssc1. But, in Saccharomyces cerevisiae and closely related species, Jac1 interacts with the specialized Hsp70 Ssq1,...
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Web-based real-time simulation system
PublikacjaThe paper presents the development of a simulation system composed of a real-time plant simulator with real-time controller included in the software-in-the-loop structure using web-based communication. The client-server architecture build in a TCP/IP network environment was introduced, where the server is a computing unit for real-time high temporal resolution plant simulation (and optionally also as controllers' platform) and...
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublikacjaAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Bortezomib induces methylation changes in neuroblastoma cells that appear to play a significant role in resistance development to this compound
PublikacjaThe anticancer activity of bortezomib (BTZ) has been increasingly studied in a number of indications and promising results for the use of this treatment have been shown in neuroblastoma. As BTZ treatment is usually administered in cycles, the development of resistance and side effects in patients undergoing therapy with BTZ remains a major challenge for the clinical usage of this compound. Common resistance development also means...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublikacjaSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Solid state versus fiber picosecond infrared lasers applied to two-photon vision tests
PublikacjaDevelopment of new microperimetric tools dedicated for imaging of early functional changes in the retina may help in the monitoring of various ocular diseases progression e.g. Age-Related Macular Degeneration. Recently described two-photon vision may be applied to microperimetric devices. Many subjects with well-known disease history could be investigated with newly developed instrumentation that tests ability of human eye to perceive...
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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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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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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublikacjaThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublikacjaThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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A case study on the rotomolding behavior of black tea waste and bio-based high-density polyethylene composites: Do active compounds in the filler degrade during processing?
PublikacjaThis study verified the possibility of using waste material from the food industry (black tea) as functional filler of rotomolded biobased high-density polyethylene-based composites. As part of the experimental work, the influence of the materials preparation, i.e., dry blending versus twin-screw extrusion, on the effectiveness of the stabilizing antioxidant effect of the black tea was analyzed. The aim of the work was to verify...
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How the Dimensions of Plant Filler Particles Affect the Oxidation-Resistant Characteristics of Polyethylene-Based Composite Materials
PublikacjaThis study analyzed the possibility of using plant-originated waste materials (black and green tea dust) as functional polyethylene fillers. The dependence between the size of the filler particles and their antioxidant potential is discussed. Six fractions were selected: below 50 µm, 50–100 µm, 100–200 µm, 200–400 µm, 400–630 µm and 630–800 µm. Significant differences between the effect of particle size and the antioxidant properties...
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Highly antifouling polymer-nanoparticle-nanoparticle/polymer hybrid membranes
PublikacjaWe introduce highly antifouling Polymer-Nanoparticle-Nanoparticle/Polymer (PNNP) hybrid membranes as multi-functional materials for versatile purification of wastewater. Nitrogen-rich polyethylenimine (PEI)-functionalized halloysite nanotube (HNT-SiO2-PEI) nanoparticles were developed and embedded in polyvinyl chloride (PVC) membranes for protein and dye filtration. Bulk and surface characteristics of the resulting HNT-SiO2-PEI...
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Generalized Formulation of Response Features for Reliable Optimization of Antenna Input Characteristics
PublikacjaElectromagnetic (EM)-driven parameter adjustment has become imperative in the design of modern antennas. It is necessary because the initial designs rendered through topology evolution, parameter sweeping, or theoretical models, are often of poor quality and need to be improved to satisfy stringent performance requirements. Given multiple objectives, constraints, and a typically large number of geometry parameters, the design closure...
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Honey antibacterial activity: A neglected aspect of honey quality assurance as functional food
PublikacjaBackground Honey is considered as a functional food with health-promoting properties. Its potent antibacterial and antibiofilm effects are the major attributes of so called ‘medical-grade honey’ which is topically used for the treatment of burns, wounds and skin disorders. Nevertheless, the current set of honey quality parameters adopted in the European Union do not include its biological properties. Furthermore, in light of the...
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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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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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Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite
PublikacjaIn this study, a new degradation path of sunscreen active ingredient, 2-ethylhexyl-4-methoxycinnamate (EHMC) and 4-methoxycinnamic acid (MCA) in the presence of sodium hypochlorite (NaOCl), was discussed. The reaction products were detected using gas chromatography–mass spectrometry (GC-MS). Since HOCl treatment leads to more polar products than EHMC, application of polar extracting agents, dichloromethane and ethyl acetate/n-hexane...