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Search results for: CRYSTAL STRUCTURES
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Theoretical examination of the fracture behavior of BC3 polycrystalline nanosheets: Effect of crack size and temperature
Publication2D carbon graphene nanostructures are elements of advanced materials and systems. This theoretical survey provides explanation to the mechanical and fracture behavior of mono- and polycrystalline BC3 nanosheets (denoted as MC- and PCBC3NS, respectively) as a function of temperature and the type of crack defects. The mechanical performance of PCBC3NS at elevated temperatures was monitored varying the number of grain boundaries (the...
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Iridium 5d -electron driven superconductivity in ThIr3
PublicationA polycrystalline sample of superconducting ThI r 3 was obtained by arc-melting Th and Ir metals. Powder x-ray diffraction revealed that the compound crystalizes in a rhombohedral crystal structure (R-3m, s.g. #166) with the lattice parameters: a = 5.3394 ( 1 ) Å and c = 26.4228 ( 8 ) Å . Normal and superconducting states were studied by magnetic susceptibility, electrical resistivity, and heat capacity measurements. The results...
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Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives
PublicationIn this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L....
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Development and Assessment of Regeneration Methods for Peptide-Based QCM Biosensors in VOCs Analysis Applications
PublicationCleaning a quartz crystal microbalance (QCM) plays a crucial role in the regeneration of its biosensors for reuse. Imprecise removal of a receptor layer from a transducer’s surface can lead to unsteady operation during measurements. This article compares three approaches to regeneration of the piezoelectric transducers using the electrochemical, oxygen plasma and Piranha solution methods. Optimization of the cleaning method allowed...
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Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
PublicationIn this study, anatase samples enclosed by the majority of three different crystal facets {0 0 1}, {1 0 0}, and {1 0 1} were successfully synthesized. These materials were further studied toward photocatalytic degradation of phenol and toluene as model organic pollutants in water and gas phases. The obtained results were analyzed concerning their surface structure, reaction type, and surface development. Moreover, the regression...
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Fermi-liquid behavior of binary intermetallic compounds Y3 M (M = Co, Ni, Rh, Pd, Ir, Pt)
PublicationA 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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Preparation and photocatalytic activity of Nd-modified TiO2 photocatalysts: Insight into the excitation mechanism under visible light
PublicationTitanium dioxide (TiO2) nanoparticles (NPs) modified with neodymium (Nd) in the range between 0.1 and 1.0 mol% were prepared via the hydrothermal method. The samples obtained were characterized by diffuse reflectance spectroscopy (DRS), scanning electron microscopy (SEM), X-ray fluorescence (EDX), Brunauer–Emmett–Teller (BET) method, X-ray powder diffraction analysis (XRD), X-ray photoelectron spectroscopy (XPS) and photoluminescence...
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Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublicationPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
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Fine-Tuning the Photocatalytic Activity of the Anatase {1 0 1} Facet through Dopant-Controlled Reduction of the Spontaneously Present Donor State Density
PublicationThe present study highlights the importance of the net density of charge carriers at the ground state on photocatalytic activity of the faceted particles, which can be seen as a highly underexplored problem. To investigate it in detail, we have systematically doped {1 0 1} enclosed anatase nanoparticles with Gd3+ ions to manipulate the charge carrier concentration. Furthermore, control experiments using an analogical Nb5+ doped...
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Intense and stable room-temperature photoluminescence from nanoporous vanadium oxide formed by in-ambient degradation of VI3 crystals
PublicationVanadium oxides have attracted research interest because their optoelectronic properties make them optically active with room-temperature photoluminescence (PL) emission, which, however, is not sufficiently intense for real applications. For this reason, many nanostructured vanadium oxides are currently fabricated through several precursors and different treatments to improve the PL efficiency and enhance the PL intensity. Herein,...
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Shape-controllable synthesis of GdVO4 photocatalysts and their tunable properties in photocatalytic hydrogen generation
PublicationNovel visible light responsive materials for water splitting are essential for the efficient conversion of solar energy into hydrogen bond energy. Among other semiconductors, gadolinium orthovanadate has appropriate conduction and valence band edges positioned to split water molecules and a narrow band gap that allows the use of visible light for hydrogen generation. Thus, we present here that hydrogen evolution under visible light...
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Visible light photoactivity of TiO2loaded with monometallic(Au or Pt) and bimetallic (Au/Pt) nanoparticles
PublicationTiO2modified with monometallic (Au or Pt) and bimetallic (Au/Pt) nanoparticles have been preparedusing a water-in-oil microemulsion system (water/AOT/cyclohexane) followed by calcination step. Theeffect of metal ratio, reducing agent type (NaBH4or N2H4), TiO2matrix type (P-25, ST-01, TiO-5, TiO2nano-tubes or TiO2obtained by TIP hydrolysis) as well as calcination temperature (from 350 to 650◦C) weresystematically investigated. Obtained...
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Studies on Silver Ions Releasing Processes and Mechanical Properties of Surface-Modified Titanium Alloy Implants
PublicationDispersed silver nanoparticles (AgNPs) on the surface of titanium alloy (Ti6Al4V) and titanium alloy modified by titania nanotube layer (Ti6Al4V/TNT) substrates were produced by the chemical vapor deposition method (CVD) using a novel precursor of the formula [Ag5(O2CC2F5)5(H2O)3]. The structure and volatile properties of this compound were determined using single crystal X-ray diffractometry, variable temperature IR spectrophotometry...
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Shape-dependent enhanced photocatalytic effect under visible light of Ag3PO4 particles
PublicationSilver phosphate (Ag3PO4) could be considered as visible light induced photocatalyst for pollutants degradation, due to its narrow band gap (∼2.4 eV). However, Ag3PO4 photoactivity depends on surface properties and synthesis route. In this study, differently shaped Ag3PO4 photocatalysts have been synthesized through the precipitation, ion exchange, soft-chemical or hydrothermal method. To correlate surface properties with photoactivity all...
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Effects of Micro-Arc Oxidation Process Parameters on Characteristics of Calcium-Phosphate Containing Oxide Layers on the Selective Laser Melted Ti13Zr13Nb Alloy
PublicationTitania-based films on selective laser melted Ti13Zr13Nb have been formed by micro-arc oxidation (MAO) at different process parameters (voltage, current, processing time) in order to evaluate the impact of MAO process parameters in calcium and phosphate (Ca + P) containing electrolyte on surface characteristic, early-stage bioactivity, nanomechanical properties, and adhesion between the oxide coatings and substrate. The surface...
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Physicochemical and Mechanical Performance of Freestanding Boron-Doped Diamond Nanosheets Coated with C:H:N:O Plasma Polymer
PublicationThe physicochemical and mechanical properties of thin and freestanding heavy boron-doped diamond (BDD) nanosheets coated with a thin C:H:N:O plasma polymer were studied. First, diamond nanosheets were grown and doped with boron on a Ta substrate using the microwave plasma-enhanced chemical vapor deposition technique (MPECVD). Next, the BDD/Ta samples were covered with nylon 6.6 to improve their stability in harsh environments and...
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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublicationThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Genetic Determinants and Biofilm Properties Useful in Estimation of UTI Pathogenicity of the Escherichia coli Strains Isolated from Free-Living Birds
PublicationBackground/Objectives: According to the One Health concept, wild birds can be indicators of ecosystem pollution and disease incidence. Escherichia coli strains are widespread worldwide, but there are still few reports on the association of human infections with a potential reservoir of highly pathogenic human strains in wild birds. Fecal E. coli with uropathogenic potential (UPEC) can be transmitted between birds and humans and...
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Enhancing Internal Cooling Channel Design in Inconel 718 Turbine Blades via Laser Powder Bed Fusion: A Comprehensive Review of Surface Topography Enhancements
PublicationInconel 718, a widely utilized Ni-based superalloy in the aerospace industry, is renowned for its exceptional mechanical properties, high-temperature corrosion resistance, and thermal stability, making it an ideal material for turbine blades operating under extreme conditions of up to 2200 °C and high-pressure. Traditional single crystal casting, the prevalent manufacturing method for turbine blades, poses inflexibility challenges....
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublicationA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
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Solvothermal synthesis and structural characterization of three polyoxotitanium-organic acid clusters
PublicationThree new titanium oxo-clusters Ti4O2(OiPr)10(OOCPhMe)2 (I), Ti6O4(OEt)8(OOCPhMe)8 (II) and Ti6O6(OEt)6(OOCCHPh2)6 (III) were obtained by easy one-step solvothermal reactions of titanium(IV) isopropoxide, alcohols and carboxylic acids. The three compounds were characterized by single-crystal and powder X-ray diffraction, TGA/DSC, optical and electron microscopy, and FTIR and NMR spectroscopy. X-ray powder diffraction and spectroscopy...
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Glucosamine-6-phosphate synthase with an oligoHis insert
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase known also as L-Glutamine: D-fructose-6-phosphate aminotransferase (EC 2.6.1.16), catalyzes the first committed step in the amino sugar biosynthetic pathway in prokaryotic and eukaryotic organisms. The final product of this pathway is an activated precursor of numerous macromolecules containing amino sugars, including chitin and mannproteins in fungi, peptydoglican and lipopolysaccharides...
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Synthesis and Structure of Novel Hybrid Compounds Containing Phthalazin-1(2H)-imine and 4,5-Dihydro-1H-imidazole Cores and Their Sulfonyl Derivatives with Potential Biological Activities
PublicationA novel hybrid compound—2-(4,5-dihydro-1H-imidazol-2-yl)phthalazin-1(2H)-imine (5) was synthesized and converted into di-substituted sulfonamide derivatives 6a–o and phthalazine ring opening products—hydrazonomethylbenzonitriles 7a–m. The newly prepared compounds were characterized using elemental analyses, IR and NMR spectroscopy, as well as mass spectrometry. Single crystal X-ray diffraction data were collected for the representative...
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Desensitization of glucosamine-6-phosphate synthase to inhibition by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase, known also as L-Glutamine: D-fructose-6-phosphate amidotransferase, catalyzes the first committed step in the pathway leading to the ultimate formation of UDP-GlcNAc. The final product of this pathway is an activated precursor of numerous macromolecules containing amino sugars, including chitin and mannproteins in fungi, peptidoglycan and lipopolysaccharides in bacteria, and glycoproteins...
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Ruthenium(II) and Iridium(III) Complexes as Tested Materials for New Anticancer Agents
PublicationThe oncological use of cisplatin is hindered by its severe side eects and a very important resistance problem. To overcome these problems, scientists have attempted to design new generation transition-metal anticancer complexes. In this study, we present new complexes, ruthenium(II) [(6-p-cymene)RuCl(py2CO)]PF6 (1), iridium(III) [(5-Cp)IrCl(py2CO)]PF6 (2), and NH4[IrCl4(py2CO)]H2O (3), based on di-2-pyridylketone (py2CO). The prepared...
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An Easy and Ecological Method of Obtaining Hydrated and Non-Crystalline WO3−x for Application in Supercapacitors
PublicationIn this work, we report the synthesis of hydrated and non-crystalline WO3 flakes (WO3−x) via an environmentally friendly and facile water-based strategy. This method is described, in the literature, as exfoliation, however, based on the results obtained, we cannot say unequivocally that we have obtained an exfoliated material. Nevertheless, the proposed modification procedure clearly affects the morphology of WO3 and leads to loss...
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Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
PublicationMagnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed...
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Structural phase transitions in multicomponent La0.2Nd0.2Sm0.2Gd0.2RE50.2NbO4 (RE5 = Ho, Y, Tb, Eu, Pr) oxides
PublicationIn this work, the influence of compositional complexity on the structural and thermal properties of multicomponent rare-earth ortho-niobates from the La0.2Nd0.2Sm0.2Gd0.2RE50.2NbO4 (RE5 = Ho, Y, Tb, Eu, Pr) series have been investigated. Based on X-ray powder diffraction studies using synchrotron radiation, it was found that all tested materials were pure single-phase compositions and showed stability in the monoclinic I2/c crystal...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6
PublicationWe have studied alkaline-earth-metal-doped Y3GaO6 as a new family of oxide-ion conductor. Solid solutions of Y3GaO6 and 2% −Ca2+-, −Sr2+-, and −Ba2+-doped Y3GaO6, i.e., Y(3−0.06)M0.06GaO6−δ (M = Ca2+, Sr2+, and Ba2+), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc21 space group. Scanning electron...
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Interactions of selected mono- and disaccharides with precipitated calcium carbonate particles
PublicationCalcium carbonate is a widespread compound in nature and it can be produced by living organisms in the biomineralization process. Calcite, aragonite and vaterite are anhydrous polymorphic forms of calcium carbonate, wherein the calcite is the most thermodynamically stable. Vaterite is the metastable crystalline phase, which can be a precursor of calcite and aragonite, because it can easily transformed by dissolution and re crystallization...
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Monometallic nanoparticles decorated and rare earth ions doped KTaO3/K2Ta2O6 photocatalysts with enhanced pollutant decomposition and improved H2 generation
PublicationNew, monometallic nanoparticles (MNPs) decorated surface and rare earth (RE) ions doped lattice of perovskite-type (KTaO3)/pyrochlore-type (K2Ta2O6) photocatalysts were successfully prepared by facile hydrothermal incorporation of RE ions into KTaO3/K2Ta2O6 lattices followed by photodeposition of MNPs. The impact of noble metal type (MNPs = Au, Pt, Rh) and rare earth dopant type (RE = Er, Pr) on the physicochemical properties correlated...
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Applications of nanosorbents in dispersive solid phase extraction/microextraction approaches for monitoring of synthetic dyes in various types of samples: A review
PublicationNanosorbents are frequently used in analytical chemistry for their various applications, including extraction and microextraction of synthetic dyes. Synthetic dyes pose a threat to living organisms, particularly humans, due to their worldwide use in a variety of industries. The removal and quantification of synthetic dyes from various matrices is becoming increasingly important. The use of nanosorbents in dispersive solid phase...
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The use of Preston equation to determine material removal during lap-grinding with electroplated CBN tools
PublicationGrinding executed in a lapping configuration is an alternative finishing process benefiting from both grinding and free-abrasive machining, while minimizing the heat effect impact. Electroplated tools can be effectively used in different abrasive processes, including high-speed grinding, however, the assessment of machining performance over time is a key factor in their correct use to achieve satisfactory technological results....
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublicationCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Oxidation step in the preparation of benzocamalexin: The crystallographic evidence
PublicationThe study of oxidation step in the preparation of benzocamalexin by the α-amidoalkylation–oxidation sequence revealed the formation of perchloro-1,2-phenylene dibenzoate as the product of transformation of tetrachloro- 1,2-benzoquinone applied as the oxidant. The structures of benzocamalexin and perchloro-1,2-phenylene dibenzoate were confirmed by X-ray diffraction analysis. The extraction step in the final isolation of benzocamalexin...
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Nanoparticles preparation using microemulsion systems
PublicationMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...