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Wyniki wyszukiwania dla: CHEMICAL STRUCTURE
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Recent Developments in Data-Assisted Modeling of Flexible Proteins
PublikacjaMany proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this...
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Granulometric analysis to etimate influence of anionic surfactrant on activated sludge structure
PublikacjaThe work concerns the evaluation of the possibility of using laser diffraction analyzer to determine changes in the distribution of sludge floc size in the presence of anionic surfactant. As a model of surfactant linear alkylbenzyne sulphonate (LAS) was used. The granulometric analysis showed that the pure activated sludge was composed of particles with a size of 0,001 to 2 mm. The largest and fastest changes in the distribution...
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The New Elastomeric Compounds Made of Butyl Rubber Filled with Phyllosilicates, Characterized by Increased Barrier Properties and Hydrophobicity and Reduced Chemical Degradation
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Comparison of Headspace Solid-phase Microextraction, Headspace Single-drop Microextraction and Hydrodistillation for Chemical Screening of Volatiles in Myrtus Communis L
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Effect of protein-xanthophylls (PX) concentrate of alfalfa supplementation on physico-chemical properties of turkey breast and thigh muscles during ageing
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Trypsin inhibitor, antioxidant and antimicrobial activities as well as chemical composition of potato sprouts originating from yellow- and colored-fleshed varieties
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From ashes to porous hierarchical nanocarbon electrode: Upcycling secondary waste materials through self-catalytic chemical vapour deposition
PublikacjaMetal and metal oxide particles are abundant in various ash-based wastes. Utilizing these as catalyst sources for the fabrication of carbon nanomaterials could present a valuable approach to reduce our reliance on non-renewable and costly catalyst sources, thereby facilitating large-scale nanomaterial production. In this context, secondary waste materials (SWMs) are by-products resulting from the (complete or partial) combustion...
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Chemical pollution and toxicity of water samples from stream receiving leachate from controlled municipal solid waste (MSW) landfill
PublikacjaThe present study was aimed to determine the impact of municipal waste landfill on the pollution level of surface waters, and to investigate whether the choice and number of physical and chemical parameters monitored are sufficient for determining the actual risk related to bioavailability and mobility of contaminants. In 2007–2012, water samples were collected from the stream flowing through the site at two sampling locations,...
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In silico study on the effects of carbonyl groups on chemical equilibrium of reactions with a polar product occurring under confinement in pores of activated carbons
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How to Improve Physico-Chemical Properties of Silk Fibroin Materials for Biomedical Applications?—Blending and Cross-Linking of Silk Fibroin—A Review
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Trypsin inhibitors from the garden four o’clock (Mirabilis jalapa) and spinach (Spinacia oleracea) seeds: Isolation, characterization and chemical synthesis
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Corrosion Inhibition of Aluminium Alloy AA6063-T5 by Vanadates: Local Surface Chemical Events Elucidated by Confocal Raman Micro-Spectroscopy
PublikacjaChemical interactions between aqueous vanadium species and aluminium alloy AA6063-T5 were investigated in vanadate-containing NaCl solutions. Confocal Raman and X-ray photoelectron spectroscopy experiments were utilised to gain insight into the mechanism of corrosion inhibition by vanadates. A greenish-grey coloured surface layer, consisting of V+4 and V+5 polymerized species, was seen to form on the alloy surface, especially on...
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Chemical Composition of Atmospheric Air in Nemoral Scots Pine Forests and Submountainous Beech Forests: The Potential Region for the Introduction of Forest Therapy
PublikacjaStudies show that forests are one of the main recreational destinations. This can be explained by their beneficial effects on the health of their visitors, which can be attributed to compounds from the terpene group. The aim of this research was to determine the chemical composition of air in the interiors of Nemoral Scots pine forests and submountainous beech forests, with the determination of compounds of the terpene group. Samples...
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Crystal structure and physical properties of a novel ternary compound La15Mo Ge9
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A selection of the optimal eluent components for separation of carnivorous plants metabolites by planar chromatography chromatography
PublikacjaAbstract: The development of the new procedures of the separation components with the complicated chemical structure from natural complex matrix by column chromatography is very difficult and in many cases expensive. Therefore to pre-select the conditions of the separation process the use of thin layer chromatography (TLC) is proffered. The possibility of proceeding the chromatographic process for several mixtures on single plate,...
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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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Characteristics of silver-dopped carbon nanotube coating destined for medical applications
PublikacjaCarbon nanotubes are materials demonstrating outstanding mechanical, chemical, and physical properties and are considered coatings of titanium implants. The present research is aimed to characterize the microstructure and properties of the multi-wall carbon nanotubes (MWCNTs) layer decorated with silver nanoparticles (Ag NPs) on the Ti13Nb13Zr alloy destined for long-term implants. The electrophoretic deposition of coatings...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Novel, Fully Biobased Semicrystalline Polyamides
PublikacjaNovel, semicrystalline polyamides and co(polyamides) were synthesized from biobased sebacic acid (SA), 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydroiditol (diaminoisoidide, DAII) as well as from 1,4-diaminobutane (DAB), also known as putrescine in nature. Low molecular weight polyamides were obtained by melt polycondensation of the salts based on these monomers or by interfacial polycondensation. In order to increase their molecular...
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Elucidating the impact of enzymatic modifications on the structure, properties, and applications of cellulose, chitosan, starch and their derivatives: a review
PublikacjaPolysaccharides, as one of the most prominent natural biopolymers, display numerous biological activities and industrial applications. Nevertheless, some polysaccharides lack biological properties or display weak biological activities. Besides, practical usages of polysaccharides still remain challenging because of their poor solubility and inappropriate hydrophilic/hydrophobic balance. Hence, enzymatic or chemical modifications...
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Review on robust laser light interaction with titania – Patterning, crystallisation and ablation processes
PublikacjaTitanium dioxide is regarded as a very promising semiconducting material that is widely applied in many everyday-use products, devices, and processes. In general, those applications can be divided into energy or environmental categories, where a high conversion rate, and energy and power density are of particular interest. Therefore, many efforts are being put towards the elaboration of novel production routes, and improving the...
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Fabrication and characterization of composite TiO2 nanotubes/ boron-doped diamond electrodes towards enhanced supercapacitors
PublikacjaThe composite TiO2 nanotubes / boron-doped diamond electrodes were deposited using Microwave Plasma Enhanced Chemical Vapor Deposition resulting in the improved electrochemical performance. This composite electrode can deliver high specific capacitance of 7.46 mF cm‐− 2 comparing to boron-doped diamond (BDD) deposited onto flat Ti plate (0.11 mF cm‐− 2).The morphology and composition of composite electrode were characterized...
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Modeling lignin extraction with ionic liquids using machine learning approach
PublikacjaLignin, next to cellulose, is the second most common natural biopolymer on Earth, containing a third of the organic carbon in the biosphere. For many years, lignin was perceived as waste when obtaining cellulose and hemicellulose and used as a biofuel for the production of bioenergy. However, recently, lignin has been considered a renewable raw material for the production of chemicals and materials to replace petrochemical resources....
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Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublikacjaSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
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Ionic liquids for nano- and microstructures preparation. Part 1: Properties and multifunctional role
PublikacjaIonic liquids (ILs) are a broad group of organic salts of varying structure and properties, used in energy conversion and storage, chemical analysis, separation processes, as well as in the preparation of particles in nano- and microscale. In material engineering, ionic liquids are applied to synthesize mainly metal nanoparticles and 3D semiconductor microparticles. They could generally serve as a structuring agent or as a reaction...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublikacjaA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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Isolation and characterization of stable nanofiber from turmeric spent using chemical treatment by acid hydrolysis and its potential as antimicrobial and antioxidant activities
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Influence of modification of the amino acids ionic liquids on their physico-chemical properties: Ionic liquids versus ionic liquids-supported Schiff bases
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Controlling of Structural Ordering and Rigidity of β-SiAlON:Eu through Chemical Cosubstitution to Approach Narrow-Band-Emission for Light-Emitting Diodes Application
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Anthropogenic enrichment of the chemical composition of bottom sediments of water bodies in the neighborhood of a non-ferrous metal smelter (Silesian Upland, Southern Poland)
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Synthesis, physical–chemical properties and in vitro photodynamic activity against oral cancer cells of novel porphyrazines possessing fluoroalkylthio and dietherthio substituents
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Chemical and biological characterization of Ocimum basilicum L. phenolic extract and essential oil derived through ultrasound and microwave-assisted extraction techniques
PublikacjaPlant-derived bioactive molecules are increasingly utilized in food processing as natural additives, driven by a growing interest in healthier lifestyles. This trend has spurred industries to reformulate products to meet the demands of health-conscious consumers. This study investigates the phenolic extract and essential oil of O. basilicum L. obtained via ultrasound-assisted extraction and microwave-assisted extraction, respectively. Characterization...
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The Effect of Mechanical Vibration during Transport under Model Conditions on the Shelf-Life, Quality and Physico-Chemical Parameters of Four Apple Cultivars
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Synergistic effect of carbon fibers and carbon nanotubes on improving thermal stability and flame retardancy of polypropylene: a combination of a physical network and chemical crosslinking
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Formaldehyde detection with chemical gas sensors based on WO3 nanowires decorated with metal nanoparticles under dark conditions and UV light irradiation
PublikacjaWe report results of formaldehyde gas (CH2O) detection under dark conditions and UV light irradiation with pristine tungsten trioxide nanowires (WO3 NWs) and metal nanoparticles decorated WO3 NWs gas sensing layers. The resistive layers were deposited by one step aerosol assisted chemical vapor deposition (AACVD) on commercial alumina substrates with 10-pair interdigitated platinum electrodes. The elaborated gas sensors, based...
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Interspecific distribution and co-associations of chemical elements in the liver tissue of marine mammals from the Polish Economical Exclusive Zone, Baltic Sea
PublikacjaPrzeprowadzono analizy próbek wątroby ssaków morskich z Polskiej Strefy Ekonomicznej Morza Bałtyckiego w celu oznaczenia szerokiej gamy pierwiastków (mikro- i makroelementy) z wykorzystaniem takich technik analitycznych jak ICP-MS, ICP-AES oraz CV-AAS.Badano zależności pomiędzy zawartością poszczególnych pierwiastków a wiekiem, płcią, miejscem bytowania, sposobem odżywiania i gatunkiem ssaków.
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iPP/HDPE blends compatibilized by a polyester: An unconventional concept to valuable products
PublikacjaPolyolefins are the most widely used plastics accounting for a large fraction of the polymer waste stream. Although reusing polyolefins seems to be a logical choice, their recycling level remains disappointingly low. This is mainly due to the lack of large-scale availability of efficient and inexpensive compatibilizers for mixed polyolefin waste, typically consisting of high-density polyethylene (HDPE) and isotactic polypropylene...
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublikacjaThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublikacjaWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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High-Temperature Structural and Electrical Properties of BaLnCo2O6 Positrodes
PublikacjaThe application of double perovskite cobaltites BaLnCo2O6−δ (Ln = lanthanide element) in electrochemical devices for energy conversion requires control of their properties at operating conditions. This work presents a study of a series of BaLnCo2O6−δ (Ln = La, Pr, Nd) with a focus on the evolution of structural and electrical properties with temperature. Symmetry, oxygen non-stoichiometry, and cobalt valence state have been examined...
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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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Analysis of features of stainless steels in dissimilar welded joints in chloride inducted corrosion
PublikacjaStainless steels of femtic-austenitic microstructure that means the duplex Cr-Ni-Mo steels, in comparison with austenitic steel includes less expensive nickel and has much better mechanical properties with good formability and corrosion resistance, even in environments containing chloride ions. Similar share of high chromium ferrite and austenite, which is characterized by high ductility, determines that the duplex steels have...
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Binder-induced surface structure evolution effects on Li-ion battery performance
PublikacjaA comparative investigation on binder induced chemical and morphological evolution of Li4Ti5O12 electrodes was performed via X-ray photoemission spectroscopy, scanning electron microscopy, and electrochemical measurements. Composite electrodes were obtained using three different binders (PAA, PVdF, and CMC) with 80:10:10 ratio of active material:carbon:binder. The electrochemical performances of the electrodes, were found to be...
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Influence of synthesis conditions on glass formation, structure and thermal properties in the Na 2 O-CaO-P 2 O 5 system doped with Si 3 N 4 and Mg
PublikacjaOxynitride phosphate glasses and glass-ceramics were prepared using new synthesis routes for phosphate glasses. Materials were melted from pre-prepared glass samples in the system Na-Ca-P-O with addition of Mg and/or Si3N4 powders under different preparation conditions. The melting process was conducted at 1000–1500 °C either under air or nitrogen atmosphere to obtain materials with different nitrogen content. Their topography...
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Exploring of electronic structure of nitrogen-modified TiO2 photocatalysts through photocurrent and surface photovoltage studies
PublikacjaPrzeprowadzono pomiary fotonapięcia powierzchniowego i fotoprądu w obecności różnych reduktorów celem otrzymania eksperymentalnego potwierdzenia położenia pasma walencyjnego w strukturze elektronowej tlenku tytanu(IV) modyfikowanego azotem. Zaobserwowano silne sprzężenie poziomów N 2p i O 2p, którego konsekwencją jest powstanie nowego pasma walencyjnego
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Cubane Like Structure of a Silanethiol Primary Amine Assembly a Novel, Unusual Hydrogen Bond Pattern.
PublikacjaMetodą rentgenowskiej analizy strukturalnej wyznaczono struktury krystaliczne i cząsteczkowe trzech soli amoniowych: (t-BuO)3SiS(-)H3N(+)Bu-t, (i-PrO)3SiS(-)H3N(+)Bu-t i (t-BuO)3SiS(-)H3N(+)(CH2)2CH(CH3)2. Wszystkie trzy związki w ciele stałym tworzą tetramery w których atomy S i N wyznaczają w przybliżeniu naroża sześcianu. Trwałość tych agregatów, oprócz sił elektrostatycznego przyciągania, zapewnia sieć wiązań wodorowych N-H
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Influence of Surface-Modified Montmorillonite Clays on the Properties of Elastomeric Thin Layer Nanocomposites
PublikacjaIn recent years, polyurethane nanocomposites have attracted more attention due to the massive demand for materials with increasingly exceptional mechanical, optical, electrical, and thermal properties. As nanofillers have a high surface area, the interaction between the nanofiller and the polymer matrix is an essential issue for these materials. The main aim of this study is to validate the impact of the montmorillonite nanofiller...
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Properties of nano-Fe3O4 incorporated epoxy coatings from Cure Index perspective
PublikacjaThe mission of an advanced epoxy-based nanocomposite coating is to provide a given substrate with protection against an unwelcome guest; e.g. corrosive molecules/media, environmental stress, flame, thermal degradation or microorganisms. In such systems, the degree to which superior properties can be guaranteed depends on the state of network formation in the epoxy in the presence of nanoparticles. For low-filled epoxy nanocomposite coatings,...
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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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Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?
PublikacjaThe large single crystals of SrSnP were prepared using Sn self-flux method. The superconductivity in the tetragonal SrSnP is observed with the critical temperature of ∼2.3 K. The results of a crystallographic analysis, superconducting characterization, and theoretical assessment of tetragonal SrSnP are presented. The SrSnP crystallizes in the CaGaN structure type with space group P4/nmm (S.G. 129, Pearson symbol tP6) according...