Wyniki wyszukiwania dla: spectroscopic methods
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublikacjaThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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Optical emission spectroscopy of plasma generated by a waveguide-supplied microwave plasma source operated at 915MHz
PublikacjaIn this paper we present the results of an optical emission spectroscopic study of an atmospheric pressure microwave (915 MHz) nitrogen and nitrogen with carbon dioxide (1%) plasma at high working gas flow rate. This study was aimed at determining rotational Trot and vibrational Tvib temperatures of N+2 ions and N2, CN molecules. The plasma was generated in a waveguide-supplied cavity-resonant type microwave plasma source. All...
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Pendant Proton-Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe-Porphyrin Based Metal-Organic Framework
PublikacjaElectrocatalytic nitrite reduction (eNO2RR) is a promising alternative route to produce ammonia (NH3). Until now, several molecular catalysts have shown capability to homogeneously reduce nitrite to NH3, while taking advantage of added secondary-sphere functionalities to direct catalytic performance. Yet, realizing such control over heterogeneous electrocatalytic surfaces remains a challenge. Herein, we demonstrate that heterogenization...
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Reactive deposition of TiNx layers in a DC-magnetron discharge
PublikacjaTiNx layers have been deposited in 'balanced mode' and 'unbalanced mode' of a reactive DC-magnetron plasma (carrier gas argon, reactive gas nitrogen) under different conditions. Discharge power and reactive gas flow have been varied. The layers have been examined by X-ray photoelectron spectroscopy (XPS), X-ray reflectometry (XR), and spectroscopic ellipsometry (SE). The results of the layer analyses were combined with plasma investigations...
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Tailoring properties of reduced graphene oxide by oxygen plasma treatment
PublikacjaWe report an easily controllable, eco-friendly method for tailoring the properties of reduced graphene oxide (rGO) by means of oxygen plasma. The effect of oxygen plasma treatment time (1, 5 and 10 minutes) on the surface properties of rGO was evaluated. Physicochemical characterization using microscopic, spectroscopic and thermal techniques was performed. The results revealed that different oxygen-containing groups (e.g. carboxyl,...
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Ellipsometric investigation of nitrogen doped diamond thin films grown in microwave CH4/H2/N2 plasma enhanced chemical vapor deposition
PublikacjaThe influence of N2 concentration (1%–8%) in CH4/H2/N2 plasma on structure and optical properties of nitrogen doped diamond (NDD) films was investigated. Thickness, roughness, and optical properties of the NDD films in the VIS–NIR range were investigated on the silicon substrates using spectroscopic ellipsometry. The samples exhibited relatively high refractive index (2.6 6 0.25 at 550 nm) and extinction coefficient (0.05 6 0.02...
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Transport of paracetamol in swellable and relaxing polyurethane nanocomposite hydrogels
PublikacjaPolyurethane hydrogels are potentially attractive materials for biomedical applications. They are able to absorb large amount of water, biological fluids or active substances, and thus, they have potential to be used as absorbents or wound-healing dressings. They are also used for the controlled release of therapeutics because of their capacity to embed biologically active agents in their water-swollen network. The presence of...
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3D Hierarchical Boron-Doped Diamond-Multilayered Graphene Nanowalls as an Efficient Supercapacitor Electrode
PublikacjaSynthesis of stable hybrid carbon nanostructure for high-performance supercapacitor electrode with long life-cycle for electronic and energy storage devices is a real challenge. Here, we present a one-step synthesis method to produce conductive boron-doped hybrid carbon nanowalls (HCNWs), where sp2-bonded graphene has been integrated with and over a three-dimensional curved wall-like network of sp3-bonded diamond. The spectroscopic...
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The influence of Be addition on the structure and thermal properties of alkali-silicate glasses
PublikacjaBe-Na-(Li)-Si oxide glasses containing up to 15 mol% of BeO were prepared. Their structure was characterized by X-ray powder diffraction and Raman as well as infrared spectroscopic techniques, while their chemical compositions were examined by Inductively Coupled Plasma Optical Emission Spectrometry. All materials were found to be amorphous and contain Al contaminations from minor dissolution of the alumina crucibles. The results...
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Influence of Osmolytes on Protein and Water Structure: A Step To Understanding the Mechanism of Protein Stabilization
PublikacjaResults concerning the thermostability of hen egg white lysozyme in aqueous solutions with stabilizing osmolytes, trimethylamine-N-oxide (TMAO), glycine (Gly), and its N-methyl derivatives, N-methylglycine (NMG), N,N-dimethylglycine (DMG), and N,N,N-trimethylglycine (betaine, TMG), have been presented. The combination of spectroscopic (IR) and calorimetric (DSC) data allowed us to establish a link between osmolytes’ influence on...
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Optical and photoelectrochemical characterization of pulsed laser deposited Bi4V2O11, BICUVOX, and BIZNVOX
PublikacjaThin layers of three compounds from the BIMEVOX family (Bi4V2O11, Bi2V0.9Cu0.1O5.35, and Bi2V0.9Zn0.1O5.35) were prepared via pulsed laser deposition technique on quartz, silicon, and platinum foil and tested as photoanodes for water photooxidation. The film formation, as well as the crystallization upon heating, was characterized using X-ray diffraction and Raman spectroscopy. The optical properties were investigated using spectroscopic...
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Gold nanoparticles evaluation using functional optical coherence tomography
PublikacjaThe main object of this research was to assess the ability to characterize the gold nanoparticles using optical modalities like optical coherence tomography. Since the nanoparticles, especially gold one, have been very attractive for medical diagnosis and treatment the amount of research activities have been growing rapidly. The nanoparticles designed for different applications like contrast agents or drugs delivery change the...
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Organic semiconductor rubrene thin films deposited by pulsed laser evaporation of solidified solutions
PublikacjaOrganic semiconductor rubrene (C42H28) belongs to most preferred spintronic materials because of the high charge carrier mobility up to 40 cm2(V·s)-1. However, the fabrication of a defect-free, polycrystalline rubrene for spintronic applications represents a difficult task. We report preparation and properties of rubrene thin films deposited by pulsed laser evaporation of solidified solutions. Samples of rubrene dissolved in aromatic...
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Copper Slag as a Potential Waste Filler for Polyethylene-Based Composites Manufacturing
PublikacjaThe present study aimed to analyze the application of waste material from copper production– copper slag (ŻŻL) as filler for composites based on the high-density polyethylene (HDPE). Copper slag filler was introduced in the amounts of 1–20 wt%, and its influence on the appearance (color analysis), chemical structure (Fourier-transform infrared (FTIR) spectroscopy), microstructure (optical microscopy), as well as static (tensile...
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Potential energy curves, transition and permanent dipole moments of KRb
PublikacjaWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublikacjaThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Rheological properties, oxidative and thermal stability, and potential application of biopolyols prepared via two-step process from crude glycerol
PublikacjaIn this work, previously synthesized biopolyols were analyzed in terms of their rheological and thermal properties, very important from the technological point of view. For better evaluation of performed synthesis, the influence of its time and temperature on the properties of biopolyols was determined. In the end, obtained materials were used to prepare rigid polyurethane-polyisocyanurate (PUR-PIR) foams, to evaluate their potential...
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Cytocompatibility of stabilized black phosphorus nanosheets tailored by directly conjugated polymeric micelles for human breast cancer therapy
PublikacjaThe novel procedure of few-layer black phosphorus (FLBP) stabilization and functionalisation was here proposed. The cationic polymer PLL and non-ionic PEG have been involved into encapsulation of FLBP to allow sufficient time for further nanofabrication process and overcome environmental degradation. Two different spacer chemistry was designed to bind polymers to tumor-homing peptides. The efficiency of functionalisation was examined...
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Thermodynamic Characteristics of Phenacetin in Solid State and Saturated Solutions in Several Neat and Binary Solvents
PublikacjaThe thermodynamic properties of phenacetin in solid state and in saturated conditions in neat and binary solvents were characterized based on differential scanning calorimetry and spectroscopic solubility measurements. The temperature-related heat capacity values measured for both the solid and melt states were provided and used for precise determination of the values for ideal solubility, fusion thermodynamic functions, and...
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Characterization of Optical and Electrical Properties of Transparent Conductive Boron-Doped Diamond thin Films Grown on Fused Silica
PublikacjaA conductive boron-doped diamond (BDD) grown on a fused silica/quartz has been investigated. Diamond thin films were deposited by the microwave plasma enhanced chemical vapor deposition (MW PECVD). The main parameters of the BDD synthesis, i.e. the methane admixture and the substrate temperature were investigated in detail. Preliminary studies of optical properties were performed to qualify an optimal CVD synthesis and film parameters...
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Nanocrystalline CVD Diamond Coatings on Fused Silica Optical Fibres: Optical Properties Study
Publikacjapre-treatment by dip coating in two detonation nanodiamond (DND) seeding media has been studied. The DND suspension in ethyl alcohol and dispersion of DND in dimethyl sulfoxide (DMSO) with polyvinyl alcohol (PVA) were chosen for the seeding purpose. The grain size distribution of nanodiamond particles in both seeding media was kept at the same level (approximately 1050 nm). After the seeding nanocrystalline diamond lms were deposited...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublikacjaWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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Preparation and characterization of TiO2 nanostructures for catalytic CO2 photoconversion
PublikacjaThe titanium dioxide target (99.7%) of 1 cm in dia was ablated in vacuum by laser pulses(6 ns) at 266 nm and at repetition rate of 10 Hz. During deposition the laser fluence between 1 and 3.5 J/cm2 and the O2 pressure from the range of 10-2 - 1 Pa were applied. The thin TiO2 films were deposited on glass substrate (1 × 1 cm2) heated up to 500 °C. The chemical composition of the film and samples produced by annealing were investigated...
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublikacjaIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Tuning of the Electrochemical Properties of Transparent Fluorine-doped Tin Oxide Electrodes by Microwave Pulsed-plasma Polymerized Allylamine
PublikacjaWe report here the dry, one-step, and low-temperature modification of FTO surfaces using pulsed plasma polymerization of allylamine (PPAAm). PPAAm/FTO surfaces were characterized by X-ray photoelectron spectroscopy, spectroscopic ellipsometry, and contact angles to understand the morphological, structural, and optical properties. FTO were coated with a very thin layer of adherent cross-linked, pinhole-, and additive-free allylamine...
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New coordination polymers based on a V-shaped ligand and lanthanides: Structural description and symmetry-luminescence correlation using europium as a probe
PublikacjaWe have synthesized new luminescent coordination polymers using 4,4'-sulfonyldibenzoic acid (H2SDA) and several lanthanide ions by open crystallization in DMF. Three different 1-D structures were obtained, as determined by single-crystal X-ray diffraction: [La(η2-NO3)(μ-SDA)(DMF)3]n (1), [Sm(η2-NO3)(μ-SDA)(DMF)2 2DMF]n (3), [Ln(η2-NO3)(μ-SDA)(DMF)2 DMF]n (Ln ¼ Eu (4), Dy (5), Ho (6), Er (7), Tm (8) and Lu(9)). A 2-D structure,...
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SnO2 nanoparticles embedded onto MoS2 nanoflakes - An efficient catalyst for photodegradation of methylene blue and photoreduction of hexavalent chromium
PublikacjaIn this work, a molybdenum disulfide/tin oxide (MoS2/SnO2) composite was successfully prepared via a hydrothermal method. The MoS2/SnO2 composite was used as a photocatalyst for photoreduction of hexavalent chromium and photodecomposition of methylene blue. It exhibited higher photocatalytic performance under simulated solar light irradiation than MoS2 itself. The obtained material was characterized by several spectroscopic and...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublikacjaTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublikacjaVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Preparation of Well-Compatibilized PP/PC Blends and Foams Thereof
PublikacjaThe performance of polypropylene-poly(ethylene brassylate) block and graft copolymers and a polypropylene-polycaprolactone graft copolymer as compatibilizers for polypropylene-rich polypropylene/bisphenol A polycarbonate (PP/PC, 80/20 wt/wt) blends was elucidated. The copolymers were synthesized either by metal-catalyzed ring-opening polymerization or transesterification of a presynthesized polyester, initiated by hydroxyl-functionalized...
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublikacjaRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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Physical properties of homogeneous TiO2 films prepared by high power impulse magnetron sputtering as a function of crystallographic phase and nanostructure
PublikacjaOptical, photo-electrochemical, crystallographic and morphological properties of TiO2 thin films prepared by high power impulse magnetron sputtering at low substrate temperatures (<65 ◦C) without post-deposition thermal annealing are studied. The film composition-anatase, rutile or amorphous TiO2-is adjusted by the pressure (p ∼ 0.75-15 Pa) in the deposition chamber. The different crystallographic phases were determined with grazing...
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Thermal Transitions and Structural Characteristics of Poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) Polypseudorotaxane and Polyrotaxane Thin Films
PublikacjaHerein, we report the thermal transitions and structural properties of poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) pseudopolyrotaxane (PEDOT∙CB7-PS) and polyrotaxane (PEDOT∙CB7-PR) thin films compared with those of pristine PEDOT. The structural characteristics were investigated by using variable-temperature spectroscopic ellipsometry (VTSE), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and atomic force...
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Optimization of electrochemical doping approach resulting in highly photoactive iodine-doped titania nanotubes
PublikacjaThe paper focuses on the optimization procedure concerning the synthesis method resulting in highly ordered titania nanotubes doped with iodine atoms. The doping process was based on the electrochemical treatment of a titania nanotube layer immersed in a potassium iodide (KI) solution acting as an iodine precursor. A number of endeavors were undertaken in order to optimize the doping conditions. Electrolyte concentration, reaction...
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Boron doped Nanocrystalline Diamond-Carbon Nanospike Hybrid Electron Emission Source
PublikacjaElectron emission signifies an important mechanism facilitating the enlargement of devices that have modernized large parts of science and technology. Today, the search for innovative electron emission devices for imaging, sensing, electronics, and high-energy physics continues. Integrating two materials with dissimilar electronic properties into a hybrid material is an extremely sought-after synergistic approach envisioning a...
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Raman investigation of the patina layers on Hungarian copper ingots from a fifteenth century shipwreck
PublikacjaWe report results of the patina study of underwater archeological finding ofmedieval copper objects performed by means of the Raman and complementary spectroscopic techniques. The objects were found submerged in the sea as cargo part of the ship which sunk in the Gulf of Gdańsk in 1408. The excavated collection consists of 230 oval ingots of the size and mass up to about 60 cm and 18 kg (total of 2 tons), respectively. In the Raman...
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Preparation of platinum modified titanium dioxide nanoparticles with the use of laser ablation in water
PublikacjaWe report on the preparation method of nanocrystalline titanium dioxide modified with platinum by using nanosecond laser ablation in liquid (LAL). Titania in the form of anatase crystals has been prepared in a two-stage process. Initially, irradiation by laser beam of a titanium metal plate fixed in a glass container filled with deionized water was conducted. After that, the ablation process was continued, with the use of a platinum...
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Optical and electrical properties of ultrathin transparent nanocrystalline boron-doped diamond electrodes
PublikacjaThe optical properties of ultrathin (less than 100 nm) boron-doped nanocrystalline diamond (B-NCD) film were investigated in a wavelength range of 200 ÷ 20000 nm. The B-NCD refractive index showed values close to that of monocrystalline diamond (n = 2.45) in a broad wavelength range (450 ÷ 4000 nm). A transmittance up to 70% and the average film thickness of 70 nm were achieved. A special cone-shaped shim was used in the deposition...
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Structural evaluation of percolating, self-healing polyurethane–polycaprolactone blends doped with metallic, ferromagnetic, and modified graphene fillers
PublikacjaComposites with differently shaped micro- and nanofillers show various, unique thermal, and physicochemical properties when mixed with carefully chosen polymer matrix. Selected composition holds strategic value in achieving desired properties that is biodegradability, thermoelectric conductivity, and shape memory for organic coating. The main aim of this work is to briefly examine structural changes after reaching percolation...
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Ground lemon and stevia leaves as renewable functional fillers with antioxidant activity for high-density polyethylene composites
PublikacjaThe development of new sustainable material solutions in the processing of thermoplastic polymers concerns both the application of biopolymers and the use of valorized plant derivatives as fillers and modifiers of petrochemical polymers. Herein, the possibility of using unprocessed raw parts of two commonly used in the food industry leaves, i.e., lemon (LL) and stevia (ST), as active and functional fillers for high-density polyethylene...
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Novel nitrogen precursors for electrochemically driven doping of titania nanotubes exhibiting enhanced photoactivity
PublikacjaNitrogen doped titania nanotubes were successfully sensitized by electrochemical method, i.e. as-anodized titania was immersed in different amine (diethyleneamine-DETA, triethyleneamine-TEA, ethylenediamine-EDA) and urea (U) solution and a constant potential was applied. The highly ordered morphology of fabricated N-TiO2 was investigated by using scanning electron microscopy. Spectroscopic techniques, i.e. UV-Vis spectroscopy,...
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Structural evaluation of percolating, self-healing polyurethane–polycaprolactone blends doped with metallic, ferromagnetic, and modified graphene fillers
PublikacjaComposites with differently shaped micro- and nanofillers show various, unique thermal, and physicochemical properties when mixed with carefully chosen polymer matrix. Selected composition holds strategic value in achieving desired properties that is biodegradability, thermoelectric conductivity, and shape memory for organic coating. The main aim of this work is to briefly examine structural changes after reaching percolation threshold...
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Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublikacjaNumerous inhibitors of glucoseamine-6-phophate synthase (GlcN-6-P), the enzyme responsible from catalysis of the first step of metabolic pathway leading to metabolism 5’-diphospho-N-acetyl-D- glucosamine, were reported as effective agents for inhibiting the growth of various fungal pathogens. Among the reported inhibitors,...
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Multi-Analytical Techniques for the Study of Burial Clothes of Polish King Sigismund III Vasa (1566–1633) and His Wife Constance Habsburg (1588–1631)
PublikacjaThe subjects of this research are the burial clothes of Polish King Sigismund III Vasa and his wife Constance, which were woven and embroidered with silk and metal threads. Fragments of the textiles underwent spectroscopic, spectrometric, and thermogravimetric analyses. The hydrofluoric acid extraction method was improved to isolate various classes of dyes from the textile samples that had direct contact with human remains. High-performance...
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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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Optical Coherence Tomography for nanoparticles quantitative characterization
PublikacjaThe unique features of nanocomposite materials depend on the type and size of nanoparticles, as well as their placement in the composite matrices. Therefore the nanocomposites manufacturing process requires inline control over certain parameters of nanoparticles such as dispersion and concentration. Keeping track of nanoparticles parameters inside a matrix is currently a difficult task due to lack of a fast, reliable and cost effective...
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Ground tire rubber thermo-mechanically devulcanized in the presence of waste engine oil as asphalt modifier
PublikacjaCross-linked elastomers network is main limitation for industrial usage of ground tire rubber (GTR) as asphalts’ and road pavements modifier. GTR was thermo-mechanically devulcanized via extrusion in the presence of waste engine oil (WEO) at temperature ranges from 150 to 280 °C. Combined impact of WEO content and extruder barrel temperature on the change of cross-linked structure of degraded GTR (DTGR) was investigated through...
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Advanced polarization sensitive analysis in optical coherence tomography
PublikacjaThe optical coherence tomography (OCT) is an optical imaging method, which is widely applied in variety applications. This technology is used to cross-sectional or surface imaging with high resolution in non-contact and non-destructive way. OCT is very useful in medical applications like ophthalmology, dermatology or dentistry, as well as beyond biomedical fields like stress mapping in polymers or protective coatings defects detection....
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Tailoring properties of indium tin oxide thin films for their work in both electrochemical and optical label-free sensing systems
PublikacjaThis work is devoted to the identification properties of indium tin oxide (ITO) thin films responsible for their possible application in combined optical and electrochemical label-free sensing systems offering enhanced functionalities. Since any post-processing would make it difficult to identify direct relation between deposition parameters and properties of the ITO films, especially when deposition on temperature-sensitive substrates...
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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...