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wszystkich: 814
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Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Soiling Effect Mitigation Obtained by Applying Transparent Thin-Films on Solar Panels: Comparison of Different Types of Coatings
PublikacjaDust accumulation on the front cover of solar panels is closely linked to location and orientation of photovoltaic (PV) installation. Its build-up depends on the module tilt angle, frequency of precipitation, humidity, wind strength and velocity, as well as grain size. Additionally, soil composition is determined by solar farm surroundings such as local factories, agricultural crops, and traffic. Over time, molecules of atmospheric...
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Phase Change Thermal Energy Storage – The Experience of the Materials Preparation for the Specific Applications.
PublikacjaThermal energy storage and temperature stabilization is very important in many engineering applications. There are three kinds of thermal energy storage: sensible heat storage, latent heat storage and reversible chemical reaction heat storage. Phase change materials (PCM) absorb, store and release large amounts of energy in the form of latent heat, at constant temperature, called the transition temperature. The amount of heat...
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Ball milling induced borophene flakes fabrication
PublikacjaTo fill the knowledge gap for borophene, as the youngest member of the two-dimensional (2D)nanomaterials family, a facile, cost effective, scalable and reproducible fabrication route is still stronglyrequired. Among so far studied techniques the potential of pure mechanical processes such as ballmilling is not explored yet. Therefore, in this contribution, we explore the efficiency...
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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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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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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Meso‐scale analyses of size effect in brittle materials using DEM
PublikacjaThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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A new type of (TiZrNbTaHf)N/MoN nanocomposite coating: Microstructure and properties depending on energy of incident ions
PublikacjaA novel (TiZrNbTaHf)N/MoN nanocomposite coatings, which consist of the nitride of the high-entropy alloy and the binary nitride, were synthesized by vacuum-arc deposition at various substrate biases. The elemental composition, chemical bonding state, phase structure, microstructure and mechanical properties of the coatings were studied by high-resolution experimental methods: SIMS, GDMS, XPS, XRD, HR-TEM and nano-indentation. It...
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Thermal efficiency investigations on the self-ignition test engine fed with marine low sulfur diesel fuels
PublikacjaWithin the article an issues of implementing the new kinds of marine diesel fuels into ships’ operation was described taking into ac-count restrictions on the permissible sulphur content introduced by the International Maritime Organization. This is a new situation for ship owners and fuel producers, which forces the necessity to carry out laboratory research tests on especially adapted engine stands. How to elaborate the method...
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublikacjaThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publikacja2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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A simplified energy dissipation based model of heat transfer for post-dryout flow boiling
Publikacjamodel for post dryout mist flow heat transfer is presented based on considerations of energy dissipation in the flow. The model is an extension of authors own model developed earlier for saturated and subcooled flow boiling. In the former version of the model the heat transfer coefficient for the liquid singlephase convection as a reference was used, due to the lack of the appropriate model for heat transfer coefficient for the...
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Superconductivity in the intermetallic compound Zr5Al4
PublikacjaPolycrystalline Zr5Al4 was synthesized using the arc-melting method. Powder X-ray diffraction confirms the previously reported crystal structure of the Ti5Ga4-type P63/mcm with lattice parameters: a = 8.4312(6) A , and c = 5.7752(8) A . Electrical resistivity and low-temperature magnetic susceptibility measurements indicate that Zr5Al4 exhibits superconducting behavior below 2 K. The normalized heat capacity jump at Tc= 1.82 K...
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Energy policy and the role of bioenergy in Poland
PublikacjaPrzedstawiono sytuacje energetyczną kraju. Omówiono poszczególne sektory wytwarzania energii oraz zapotrzebowania na energię i paliwa. Omówiono przekształcenia sektorów energetycznych w Polsce na przestrzeni lat 1990-2002. Na tym tle przedstawiono techniczne, ekonomiczne, społeczne i prawne aspekty rozwoju energetyki źródeł odnawialnych a w szczególności opartych o bioenergię. Przedstawiono wnioski dla Polski płynące z dotychczasowych...
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Wpływ zmian dopuszczalnych wartości parametrów geometrycznych i kinematycznych na podatność modernizacyjną układów torowych
PublikacjaPodatnością modernizacyjną nazywamy stopień przystosowania analizowanego odcinka linii kolejowej do zmiany prędkości eksploatacyjnej. Skala możliwych zmian prędkości (w sensie jej zwiększenia) jest wypadkową istniejącego układu geometrycznego linii w planie, ograniczeń lokalizacyjnych oraz dopuszczalnych wartości parametrów geometrycznych i kinematycznych. Jakiekolwiek zmiany tych ostatnich wpływają bezpośrednio na obliczenie elementarnych...
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Local buckling of compressed flange of cold-formed channel members made of aluminum alloy
PublikacjaThe paper deals with local buckling of a compressed single flange of thin-walled channel cold- formed columns and beams made of aluminum alloy. Material is described by means of the Ramberg-Osgood constitutive equation. Axial compression of the columns and beams undergoing bending is taken into consid- eration. A simple model of the member flange in the form a long beam elastically connected to the web is used to find the critical...
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Buckling and initial post-local buckling behaviour of cold-formed channel member flange
PublikacjaThe initial post-buckling behaviour of a cold-formed channel member flange after its local buckling is investigated. An axially compressed column or beam subjected to pure bending is considered. The member material is assumed to follow a linear stress-strain relationship. The governing non-linear differential equation of the problem is derived using the minimum total potential energy principle. An approximate solution for the equation...
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The Influence of Iron Doping on Performance of SrTi1-XFexO3-δ Perovskite Oxygen Electrode for SOFC
PublikacjaSolid Oxide Fuel Cells (SOFC) are based on electrolytes and mixed ionic and electronic conductivity (MIEC) materials. The need to reduce costs causes an increase in interest of new compounds suitable for operating temperatures between 600 °C and 800 °C. The SrTi1-xFexO3 (STF) perovskite material is a perspective material that could be used for the oxygen electrodes. In this work STF materials with different content of iron (x =...
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Adsorption of Cr(VI) in aqueous solution using sago bark (Metroxylon sagu) as a new potential biosorbent
PublikacjaThis paper investigated the ability of sago bark (Metroxylon sagu) as a new potential biosorbent in removing Cr(VI) in batch system. The optimum adsorption capacity of sago bark (Metroxylon sagu) was 61.73 mg/g achieved at pH 3, agitation rate of 100 rpm, contact time 60 min, particle size ≤32 μm, and initial concentration of Cr(VI) 1,000 mg/L at room temperature (25°C). The adsorbent regeneration was carried out using 0.01 M HNO3...
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The Physicochemical and Antibacterial Properties of Chitosan-Based Materials Modified with Phenolic Acids Irradiated by UVC Light
PublikacjaThis paper concerns the physicochemical properties of chitosan/phenolic acid thin films irradiated by ultraviolet radiation with wavelengths between 200 and 290 nm (UVC) light. We investigated the preparation and characterization of thin films based on chitosan (CTS) with tannic (TA), caffeic (CA) and ferulic acid (FA) addition as potential food‐packaging materials. Such materials were then exposed to the UVC light (254 nm) for...
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Solid and liquid fractionation of sugarcane and Agave bagasse during ozonolysis and enzymatic hydrolysis: Impact on biohydrogen and biogas production
PublikacjaSustainable and cost-efficient lignocellulosic biomass-to-energy bioprocesses require assessing the main components released during biomass fractionation. This study assessed the mesophilic biochemical potential of biohydrogen (BHP) and methane production (BMP) from sugarcane bagasse (SCB) and cooked (CAB) and uncooked (UAB) Agave bagasse. A systematic comparative analysis was performed for the liquid and solid fractions derived...
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Dynamika bezzałogowego aparatu latającego w układzie czterowirnikowego pionowzlotu
PublikacjaDziałanie maszyn, w tym również pojazdów latających, jest nieodłącznie związane z przekazywaniem oddziaływań siłowych: statycznych i dynamicznych. Dynamika jest działem mechaniki zajmującym się makroskopowym ruchem ciał przy uwzględnieniu przyczyn wywołujących ten ruch. Pierwszym etapem analizy dynamiki konstrukcji są zwykle obliczenia wartości i postaci drgań własnych modelu konstrukcji. Drgania własne zwykle ulegają szybkiemu...
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COMPARISON OF HEAT TRANSFER CHARACTERISTICS IN SURFACE COOLING WITH BOILING MICROJETS OF WATER, ETHANOL AND HFE7100
PublikacjaThe basis of microjet technology is to produce laminar jets which when impinging the surface have a very high kinetic energy at the stagnation point. Boundary layer is not formed in those conditions, while the area of film cooling has a very high turbulence resulting from a very high heat transfer coefficient. Applied technology of jet production can result with the size of jets ranging from 20 to 500μm in breadth and 20 to 100μm...
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Comparison of safety levels required by adequate regulations for cargo ships of different types
PublikacjaDuring the currently ongoing development of methods for assessing the safety of ships, it is imperative that a compromise between the accuracy of the results and the accessibility of obtaining results is reached. This paper shows the calculations of a theoretical hull against damage stability regulations as included in SOLAS 2020, ICLL 66/88 as amended in 2003 and MARPOL 78. The rules included in the currently valid regulations require...
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Technological solutions for boosting hydrogen role in decarbonization strategies and net-zero goals of world shipping: Challenges and perspectives
PublikacjaFacing the problems concerning greenhouse gas (GHG) emissions from international ocean shipping has meant that the latest regulations of the International Maritime Organization, issued on 1st January 2023, have come into force, with the aim of reducing GHG emissions from maritime activities. Hydrogen has been suggested as an alternative fuel to achieve decarbonization ambitions in the near future. Although hydrogen has been investigated...
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The Course and the Effects of Agricultural Biomass Pyrolysis in the Production of High-Calorific Biochar
PublikacjaThe thermal pyrolysis of agriculture biomass has been studied in a fixed-bed reactor, wherethe pyrolysis was conducted at a steady temperature of 800◦C. This work analyses the pyrolysisproducts of six agricultural wastes: pistachio husks, walnut husks, sunflower hulls, buckwheat husks,corncobs and coconut shells. The conducted research compared examples of large waste biomassstreams from different parts of the world as a potential...
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Development and experimental validation of a novel double-stage yield steel slit damper-buckling restrained brace
PublikacjaThis research is focused on the development and experimental validation of a novel double-stage yield steel slit damper-buckling restrained brace (SSD-DYB) system designed for seismic resistance of steel structures. The SSD-DYB integrates the energy dissipation capability of a steel slit damper (SSD) in its initial segment, enhancing performance in the case of lower seismic intensities levels while employing a larger segment for...
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Chemometrics approaches to green analytical chemistry procedure development
PublikacjaChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublikacjaThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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Nanofiltration in the food industry
PublikacjaNanofiltration (NF), as a pressure-driven membrane process, has been widely demonstrated to have great potential for food processing applications. There are several advantages of this membrane process over traditional methods that makes NF suitable for food processing, such as the low thermal damage to the product, higher aroma retention, lower energy consumption, and low maintenance costs. In this chapter, according to the recent...
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Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublikacjaIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
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seafloor characterisation combined approach using multibeam sonar echo signal processing and image analysis
PublikacjaThe authors propose the approach to seafloor characterisation which relies on the combined, concurrent use of two different techniques: (i) multibeam sonar image analysis and (ii) multibeam seabed echoes processing. The first technique is based on constructing the grey-level sonar images of the seabed extracted from the echoes received in the consecutive soundings. Then, the set of parameters describing the local region of sonar...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublikacjaWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublikacjaThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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EXPERIMENTAL AND NUMERICAL INVESTIGATIONS OF CONCRETE BEHAVIOUR AT MESO-LEVEL DURING QUASI-STATIC SPLITTING TENSION
PublikacjaThe paper describes experimental and numerical results of quasi-static splitting tensile tests on concrete specimens at meso-scale level. The loading strip was made of plywood or steel. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: 3D x-ray micro-computed tomography, 2D scanning electron microscope and manual 2D digital microscope. The discrete element method was used to directly...
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An analytical four-layer horizontal electric current dipole model for analysing underwater electric potential in shallow seawater
PublikacjaThe paper presents a new analytical four‑layer (air–water–bottom–non‑conductive layer) horizontal electric dipole model which allows an accurate approximation of ship’s Underwater Electric Potential (UEP) from a sufficient depth in shallow coastal marine waters. The numerical methods, usually Finite Element Method (FEM) or Boundary Elements Method (BEM), are typically used to estimate the electric field and the distribution of...
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Technological solutions to landfill management: Towards recovery of biomethane and carbon neutrality
PublikacjaInadequate landfill management poses risks to the environment and human health, necessitating action. Poorly designed and operated landfills release harmful gases, contaminate water, and deplete resources. Aligning landfill management with the Sustainable Development Goals (SDGs) reveals its crucial role in achieving various targets. Urgent transformation of landfill practices is necessary to address challenges like climate change,...
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Composite as a Material of the Future in the Era of Green Deal Implementation Strategies
PublikacjaComposite materials have become synonymous with modernity, desired in nearly every aspect of our daily lives, from simple everyday objects to sanitary facilities, pipelines, the construction of modern sewer networks, their renovation, water supply, and storage reservoirs, to complex structures—automotive, planes, and space science. Composites have seen a considerable rise in attention owing to their characteristics, durability,...
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Historical carpentry corner log joints—Numerical analysis within stochastic framework
PublikacjaThe paper presents the results of numerical analysis performed on historical, traditional carpentry corner logjoints of two basic topologies: the short-corner dovetail connection and the saddle notch connection. These types of carpentry joints are commonly used in currently preserved objects of wooden architecture. All connections have been modelled in pinewood, which has been defined in the Finite Element software MSC.Marc/Mentat...
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Anticancer Properties of Amino Acid and Peptide Derivatives of Mycophenolic Acid
PublikacjaBackground: Although Mycophenolic Acid (MPA) is applied as prodrugs in clinic as an immunosuppressant, it also possesses anticancer activity. MPA acts as Inosine-5’-Monophosphate Dehydrogenase (IMPDH) inhibitor, where the carboxylic group at the end of the side chain interacts with Ser 276 of the enzyme via hydrogen bonds. Therefore, MPA derivatives with other polar groups indicated high inhibition too. On the other hand, potent...
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Experimental validation of the rolling resistance measurement method including updated draft standard
PublikacjaThe main objective of ROSANNE is the harmonisation and standardisation of the measurement of skid resistance, noise emission and rolling resistance of road pavements. Regarding rolling resistance characterisation, a draft for standardization of a harmonized procedure for classification of road surfaces across Europe has been prepared within WP3 (deliverable 3.5). The procedure deals with the direct measurement on real roads of...
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Electrophoretic deposition and characterization of composite chitosan/Eudragit E 100 or poly(4-vinylpyridine)/mesoporous bioactive glass nanoparticles coatings on pre-treated titanium for implant applications
PublikacjaTitanium implants are surface-modified to achieve bioactivity and often antibacterial properties. Such surface coatings may increase corrosion degradation and be weakly attached to the substrate. In the present research, biodegradable composite coatings, investigated so far as smart environment-sensitive, slowly releasing silver to the implant neighborhood, were produced as a combination of chitosan (CS) with Eudragit E 100 (EE100)...
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Enhanced Photoelectrocatalytical Performance of Inorganic-Inorganic Hybrid Consisting BiVO4, V2O5, and Cobalt Hexacyanocobaltate as a Perspective Photoanode for Water Splitting
PublikacjaThin layers of BiVO4/V2O5 were prepared on FTO substrates using pulsed laser deposition technique. The method of cobalt hexacyanocobaltate (Cohcc) synthesis on the BiVO4/V2O5 photoanodes consists of cobalt deposition followed by electrochemical oxidation of metallic Co in K3[Co(CN)6] aqueous electrolyte. The modified electrodes were tested as photoanodes for water oxidation under simulated sunlight irradiation. Deposited films...
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State of the Art in Open Platforms for Collaborative Urban Design and Sharing of Resources in Districts and Cities
PublikacjaThis work discusses recent developments in sharing economy concepts and collaborative co-design technology platforms applied in districts and cities. These developments are being driven both by new technological advances and by increased environmental awareness. The paper begins by outlining the state of the art in smart technology platforms for collaborative urban design, highlighting a number of recent examples. The case of peer-to-peer...
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Telomere uncapping by common oxidative guanine lesions: Insights from atomistic models
PublikacjaOxidative damage to DNA is widely known to contribute to aging and disease. This relationship has been extensively studied for telomeres – structures that cap chromosome ends – due to their role in cell proliferation and senescence, and exceptional susceptibility to oxidation. Indeed, the repetitive telomeric DNA sequence contains the 5′-GGG-3′ motif that has the lowest ionization potential of all trinucleotides. Accordingly, experiments...
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Hybrid geothermal-fossil power cycle analysis in a Polish setting with a focus on off-design performance and CO2 emissions reductions
PublikacjaGrowing demand for electricity due to economic development contributes to increased greenhouse gas production, especially CO2. However, emissions can be limited by enhancing the efficiency of primary energy conversion, such as integrating geothermal energy into coal-fired power plants. Therefore, this paper proposes replacing conventional feed-water heaters with geothermal preheaters to create a hybridized system. This study was...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...