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Wyniki wyszukiwania dla: struktury pierscieniowe
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublikacjaThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Analysis of pavement structure sensitivity to passage of oversized heavy duty vehicle in terms of bearing capacity
PublikacjaOversized heavy duty vehicles occur in traffic very rarely but they reach extremely high weights, even up to 800 tonne. The detrimental impact of these vehicles on pavement structure is much higher than in case of commercial vehicles that comprise typical traffic, thus it is necessary to assess the sensitivity of pavement structure to passage of oversized vehicles. The paper presents results of sample calculations of load equivalency factor...
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Electrochemical degradation of textile dyes in a flow reactor: effect of operating conditions and dyes chemical structure
PublikacjaIn this study, electrochemical oxidation of five azo dyestuffs (Yellow D-5GN, Red D-B8, Ruby F-2B, Blue D-5RN, Black DN), that are widely used in the textile industry, was investigated in a flow reactor. BDD electrode with a high boron doping level (C/B = 10 000) was prepared and used. Two configurations of reactor were considered, i.e., one with the undivided cell, and the other with the cell divided by anodic and cathodic compartments....
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublikacjaEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Structure and superconductivity of VN-SiO2 films obtained by thermal nitridation of sol-gel derived coatings
PublikacjaPraca prezentuje wyniki badań strukturalnych oraz właściwości nadprzewodzących cienkich warstw xVN-(100-x)SiO2, gdzie x = 90, 80, 70, 60 mol%. Warstwy zostały wykonane metodą termicznego azotowania z użyciem amoniaku cienkich warstw tlenkowych otrzymanych metodą zol-żel. Badania struktury przeprowadzono metodami XRD oraz XPS, natomiast właściwości nadprzewodzące badano metodą MMMA. Właściwości nadprzewodzące warstw zależą zarówno...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Numerical Investigation on Dynamic Performance of a Multi-storey Steel Structure Model and Comparison with Experimental Results
PublikacjaShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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New lanthanide–CB[6] coordination compounds: relationships between the crystal structure and luminescent properties
PublikacjaThe reaction between cucurbit[6]uril (CB[6]) and lanthanide chlorides (Eu, Sm, Tb and Tm) in acidic aqueous media led to four new structures. The compounds obtained are isostructural with general formula [Ln2(H2O)12(H2O@CB[6])]Cl6(H2O)4 (Ln = Eu3+ (1), Sm3+ (2), Tb3+ (3) and Tm3+ (4)) and crystallize in the P21/c space group. For the complexes with Eu3+, Sm3+ and Tb3+, the luminescent properties in the solid state and aqueous media...
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Eu3+ doped tellurite glass ceramics containing SrF2 nanocrystals: Preparation, structure and luminescence properties
PublikacjaEu3+ doped tellurite glass ceramics containing SrF2 nanocrystals were prepared using melt quenching technique and subsequent heat treatment of glass in 370 °C for different time periods. Thermal properties of glass matrix have been determined based on DSC measurements. XRD and XPS results confirmed formation of SrF2 nanocrystals in glass matrices after annealing at 370 °C. FTIR studies revealed absorption bands in the range of...
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Behaviour of Colliding Multi-Storey Buildings under Earthquake Excitation Considering Soil-Structure Interaction
PublikacjaThis paper investigates the coupled effect of the supporting soil flexibility and pounding between neighbouring, insufficiently separated buildings under earthquake excitation. Two adjacent three-storey structures, modelled as inelastic lumped mass systems with different structural characteristics, have been considered in the study. The models have been excited using the time history of the Kobe earthquake of 1995. A nonlinear...
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Emplying set of experience knowledge structure and decisional DNA to enhance industrial design: conceptual approach
PublikacjaZaprezentowano koncepcje wspomagania projektowania przemyslowego przy pomocy nowoczenego podejscia do reprezentacji wiedzy w postaci SOEKS oraz Decyzyjnego DNA
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Enhancing set of experiance knowledge structure (SOEKS) with w nearest neighbour algorithm Relief-F
PublikacjaPrzedstawiono koncepcje uzupelnienia i wpsomagania struktury wiedzy opartej na SOEKS przy pomocy algorytmu przypisujacego wagi atrybutow.
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Synthesis, Structure and Properties of Poly(ester-Urethane-Urea)s Synthesized Using Biobased Diamine
PublikacjaModern polymer science and technology is focused on the development of partial or fully green polymers. This focus is related to green chemistry trends, which propose using natural and renewable resources as monomers in the synthesis of polymers. In this study, biobased diamine was used as a chain extender of ester-urethane prepolymer. Obtained poly(ester-urethane-urea) contains 16 wt% of biobased diamine. There is mention of an...
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Local Structure and Stability of SEI in Graphite and ZFO Electrodes Probed by As K-edge Absorption Spectroscopy
PublikacjaThe evolution of the solid electrolyte interphase (SEI) during the first Li uptake in advanced Li-ion electrodes is studied by X-ray absorption spectroscopy (XAS). The As atoms present in the electrolyte solution were used as a local probe for monitoring the SEI growth on different electrodes. High-quality As K-edge spectra were collected in fluorescence mode for a set of graphite and carbon-coated ZnFe2O4 electrodes. XAS measurements...
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublikacjaNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Fe local structure in Pt-free nitrogen-modified carbon based electrocatalysts: XAFS study
PublikacjaThe paper presents a new results on the bonding environment (coordination number and geometry) and on oxidation states of Fe in nitrogen-modified Fe/C composites used as Pt-free catalysts for oxygen reduction in Direct Hydrogen Fuel Cells. Starting from glucose or fructose, two catalysts displaying different electrochemical performance were prepared and studied in the form of pristine powder and thin catalytic layer of electrode...
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Chemical structure, thermal and mechanical characterization of bio-based polyurethane composites filled with microcrystalline cellulose
PublikacjaOver the past several decades, the interest in replacing the synthetic components used in the production of polymers and composites with their natural counteparts has been growing. Biocomposites belong to the group of materials produced with the use of renewable raw materials. There has been a recent surge of interest in the industrial applications of composites containing natural fibres reinforced with biopolymers. Biopolymers...
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Structure-property relationships disclosed in the family of acridinium esters – chemiluminogenic molecules of great practical importance
PublikacjaAcridinium esters (AE), since their introduction to the analytics 30 years ago, make one of the most important groups of chemiluminogenic (CL) systems, that have been employed in medical diagnostics and environmental analysis today. So far, however, no systematic studies on the structureproperty relationships were carried out in this family of compounds. The latter features likely determine their practical utility and facilitate...
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Structure and thermoelectric properties of Bi–Te alloys obtained by novel method of oxide substrates reduction
PublikacjaA novel method of thermoelectric materials fabrication has been developed. Oxide reagents have been melted at high temperature in air, quenched, milled to powder and reduced in hydrogen to form Bi–Te alloys. Structural and thermoelectric properties of samples have been investigated depending on initial composition and temperature of reduction process. Sample 25Bi2O3–75TeO2 reduced at 340 °C for 10 h has been found to be a p-type...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublikacjaA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Damaged plasticity model - seismic analysis of structure of the Petronas Twin Towers (Kuala Lumpur) in Malaysia
PublikacjaThe article presents numerical simulations for the modelling of seismic impact on the structure of Petronas Twin Towers (Kuala Lumpur) in Malaysia with application of two methods. The Response Spectrum method, in which a spectrum of the structure's responses to an earthquake's impact is generated and the Acceletogram (BETA) method, in which we generate dynamic load in the form of a diagram of the connection between acceleration...
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Niederschalgswasser-Management in Polen. Aufgaben und organisatorische Strukturen am Beispiel der Stadt Danzig
PublikacjaDie wirksame Trennung der Abwasserströme sowie die extrem komplexen räumlichen Bedingungen sind das Hauptproblem der Niederschlagswasserbewirtschaftung in Danzig. In der Stadt gibt es sowohl Berg- als auch Tieflagen. Die bestehende Situation führte zu der Notwendigkeit, eine eigene kommunale Betriebsorganisation zu gründen, die sich um alle Bestandteile der Niederschlagswasserinfrastruktur (Kanäle im Innen- und Außenbereich, Bäche,...
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NUMERICAL MODEL QUALITY ASSESSMENT OF OFFSHORE WIND TURBINE SUPPORTING STRUCTURE BASED ON EXPERIMENTAL DATA
PublikacjaAs a structure degrades some changes in its dynamical behavior can be observed, and inversely, observation and evaluation of these dynamical changes of the structure can provide information of structural state of the object. Testing of the real structure, besides of being costly, can cover only limited working states. It is particularly considerable in case of hardly accessible, and randomly/severely dynamically loaded offshore...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Justifying the prolongation of the service life of the bearing structure of a tank car when using Y25 bogies
PublikacjaThis paper substantiates the use of Y25 bogies under tank cars in order to prolong their service life. The reported study has been carried out for a tank car with rated parameters, as well as the actual ones, registered during full-scale research. Mathematical modeling was performed to determine the basic indicators of the tank car dynamics. The differential equations of motion were solved by a Runge-Kutta method using the Mathcad...
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FEM simulations applied to the failure analysis of RC structure under the influence of municipal sewage pressure
PublikacjaThe paper discusses a failure mechanism of reinforced concrete (RC) structure with steel cover that failed under the influence of municipal sewage pressure. To explain the reasons of failure, in-situ measurements, laboratory experiments and comprehensive Finite Element Method (FEM) computations were performed. Non-destructive in-situ scanning tests were carried out to determine quantity and cover thickness of embedded reinforcement...
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Simulation of fluid structure interaction in a novel design of high pressure axial piston hydraulic pump
PublikacjaA novel type of an axial, piston-driven high pressure hydraulic pump with variable capacity marks a significant improvement in the area of the hydraulic machinery design. Total discharge from hydrostatic forces eliminates a need for a servomechanism, thus simplifying operation, reducing weight and introducing the possibility of the pump displacement control by computer. PWK-type pumps, invented in the Gdansk University of Technology,...
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Power control system structure of doubly‐fed induction generator connected to current source converter
PublikacjaThe power control system structures for a doubly-fed generator (DFIG) are proposed. The classical field oriented control and the feedback control with the multi-scalar variables were considered. The generator is working in the AC grid connection mode. The rotor side of the generator is connected to the current source converter (CSC); the stator is directly related to the AC grid. The static feedback linearization using the multi-scalar...
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Structure-Property Relationship and Multiple Processing Studies of Novel Bio-Based Thermoplastic Polyurethane Elastomers
PublikacjaCurrently, the growing demand for polymeric materials has led to an increased need to develop effective recycling methods. This study focuses on the multiple processing of bio-based thermoplastic polyurethane elastomers (bio-TPUs) as a sustainable approach for polymeric waste management through mechanical recycling. The main objective is to investigate the influence of two reprocessing cycles on selected properties of bio-TPUs....
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Graphene-Coated PVDF Membranes: Effects of Multi-Scale Rough Structure on Membrane Distillation Performance
PublikacjaGraphene-coated membranes for membrane distillation have been fabricated by using a wet-filtration approach. Graphene nanoplatelets have been deposited onto PVDF membrane surfaces. Morphology and physicochemical properties have been explored to evaluate the changes in the surface topography and related effects on the membrane performance in water desalination. The membranes have been tested in membrane distillation plants by using...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublikacjaThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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The effect of Sr and Mg substitutions on structure, mechanical properties and solubility of fluorapatite ceramics for biomedical applications
PublikacjaIonic substitutions play important role in the modifications of biological apatites. Recently, attention has been focused on the co-doping effects on the functional properties of apatite-based biomaterials. In this research work, the dense samples of fluorapatites, Ca10(PO4)6F2 and Ca8MgSr(PO4)6F2, were produced after sintering at 1250 °C for 6 h in air. Structural characterization carried out with XRD, IR, Raman and SEM, confirmed...
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The interplay between dopant and a surface structure of the photocatalyst – The case study of Nb-doped faceted TiO2
PublikacjaAnatase nanoparticles, exposing the majority of the {0 0 1}, {1 0 0} and {1 0 1} facets were synthesized and doped with different niobium amount to investigate the self-trapping of the excess electrons and resulting photocatalytic activity. Photocatalyst structure and presence of excess electrons inside the obtained Nb-doped anatase samples was confirmed by the combination of structural and spectroscopic analyses. Only for the...
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Analysis of the structure of the atomized fuel spray with marine diesel engine injector in the early stage of injection
PublikacjaThis paper presents the results of the experimental research of the atomized fuel spray with the marine diesel engine injector in the constant volume chamber. The specificity of the phenomena occurring in the marine engine cylinder was the reason to use the optical visualisation method in the studies – the Mie scattering technique. This work presents an analysis of the influence of different geometry of outlet orifice and opening...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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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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Multi-objective optimization of the cavitation generation unit structure of an advanced rotational hydrodynamic cavitation reactor
PublikacjaHydrodynamic cavitation (HC) has been widely considered a promising technique for industrial-scale process intensifications. The effectiveness of HC is determined by the performance of hydrodynamic cavitation reactors (HCRs). The advanced rotational HCRs (ARHCRs) proposed recently have shown superior performance in various applications, while the research on the structural optimization is still absent. The present study, for the...
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Hunting for the Magnesium(I) Species: Formation, Structure, andReactivity of some Donor-Free Grignard Compounds
PublikacjaMagnesium bromide radicals have to be prepared as high-temperature molecules and trapped as a metastable solution because a seemingly simple reduction of donor-free Grignard compounds failed. However, the essential role of magnesium(I) species during the formation of Grignard compounds could be demonstrated experimentally.
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Experimental analysis of the behaviour of different types of joints in the steel structure model subjected to earthquake loading
PublikacjaThe present paper reports the results of the experimental study performed to investigate the behaviour of two different types of joints (destroyed and welded ones) in the model of the steel structure under seismic excitations. The structure was subjected to three earthquakes, namely Kobe, Loma Prieta and Northridge, using the shaking table investigation. The results obtained from the study...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Computer-Aided Greenery Design—Prototype Green Structure Improving Human Health in Urban Ecosystem
PublikacjaIncreasing population and urbanization, with climate change consequences, such as rising temperatures, influence public health and well-being. The search to improve the quality of life in cities becomes one of the priority objectives. A solution can be found in the role of greenery in an urban environment and its impact on human health. This opens a path toward experimentation on microclimate green structures that can be inserted...
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Microcrystalline Cellulose Management in the Production of Poly(ether-urethane)s- Structure, Morphology, and Thermal Characteristic
PublikacjaIn response to the demand of polymer industry for reducing the use of synthetic chemicals, eco-friendly materials are investigated. In the presented study, bio-based poly(ether-urethane)s were prepared by using microcrystalline cellulose (MCC) and polyether polyol and 1,3-propanediol derived from corn sugar. A step towards sustainability was taken by incorporating bio-based compounds and cellulose, consequently, bio-waste are utilized...
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The effect of morphology and crystalline structure of Mo/MoO3 layers on photocatalytic degradation of water organic pollutants
PublikacjaMolybdenum oxide layers were formed by anodization of the Mo metallic foil in a water/ethylene glycol-based electrolyte containing fluoride ions. The as-prepared, amorphous samples were annealed in air at different temperatures in a range from 100 �C to 700 �C. The crystal phase and morphology of anodized and annealed MoO3 layers were investigated using X-ray diffraction, Raman spectroscopy, and scanning electron microscopy. The...
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Effect of the Cavitation Generation Unit Structure on the Performance of an Advanced Hydrodynamic Cavitation Reactor for Process Intensifications
PublikacjaThe advanced rotational hydrodynamic cavitation reactors (ARHCRs) that appeared recently have shown obvious advantages compared with conventional devices in process intensifications. In ARHCRs, the cavitation generation unit (CGU) located on the rotor and stator basically determines their performance. For the first time, the present study investigated the effect of the CGU structure on the performance of a representative ARHCR...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Effect of Nb and Al on in vitro dissolution behavior and structure of Na2O-MgO CaO-P2O5 glasses
PublikacjaIn vitro dissolution, structure, and thermal properties of the glass series Na2O-MgOsingle bondCaOsingle bondNb2O5 -Al2O3-P2O5 were studied. The dissolution behavior in phosphate-buffered saline (PBS) confirmed the potential bioactive properties of tested glasses. The dissolution process was found to depend on the Al, Nb, and Mg contents. Al, respectively, suppresses the Nb and accelerates the Mg release process from the glasses....
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Impact of the Finite Element Mesh Structure on the Solution Accuracy of a Two-Dimensional Kinematic Wave Equation
PublikacjaThe paper presents the influence of the finite element mesh structure on the accuracy of the numerical solution of a two-dimensional linear kinematic wave equation. This equation was solved using a two-level scheme for time integration and a modified finite element method with triangular elements for space discretization. The accuracy analysis of the applied scheme was performed using a modified equation method for three different...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Green thermoplastic poly(ether-urethane)s – synthesis, chemical structure and selected properties investigation
PublikacjaThis work aimed to characterize the effect of the monomers chemical structure on the selected properties of the green thermoplastic poly(ether-urethane)s. During synthesis two types of polyether biopolyols, 4,4′-diphenylmethane diisocyanate and bio-based 1,3-propanediol were employed. Materials were synthesized with the use of two step method and two different prepolymers, which were mixed together in equimolar quantities. Obtained...