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Search results for: XRD MOLECULAR STRUCTURES
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Assembly of 1D Granular Structures from Sulfonated Polystyrene Microparticles
PublicationBeing able to systematically modify the electric properties of nano- and microparticles opens up new possibilities for the bottom-up fabrication of advanced materials such as the fabrication of one-dimensional (1D) colloidal and granular materials. Fabricating 1D structures from individual particles offers plenty of applications ranging from electronic sensors and photovoltaics to artificial flagella for hydrodynamic propulsion....
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Hybrid Method Analysis of Unshielded Guiding Structures
PublicationA combination of mode matching, finite element methods and generalized impedance matrix is presented in a context of propagation problems for open guiding structures. The computational domain is divided into two regions: the first one is a circular cylinder containing whole guiding structure and the second one surrounds this artificial cylinder. The impedance matrix is calculated with the use of finite element method in the first...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublicationThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Reshaping of Coastlines as the Beginning of Urban Structures Changes in North Poland
PublicationThis article discusses the problem of strategies concerning the processes of re-shaping the Baltic Sea southern coastline applied recently in North Poland. The undertaken research is an attempt to identify the relationship between the modifications of coastline forms and the positive changes of urban structures. It can be seen that these modifications are needed because of the problems of existing shoreline erosion. It can be also...
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Visible light activity of rare earth metal doped (Er3+, Yb3+ or Er3+/Yb3+) titania photocatalysts
PublicationA series of Er3+-TiO2, Yb3+-TiO2 and Er3+/Yb3+-TiO2 photocatalysts were obtained via sol-gel method, using rare earth metal (RE) precursor ranging from 0.25 to 10 mol%. The experiments demonstrated that phenol in aqueous solutions was successfully degraded under visible light (> 450 nm) using RE3+-TiO2. The as-prepared samples were characterized by X-ray diffraction (XRD), X-ray photoelectron emission spectroscopy (XPS), UV-Vis...
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublicationThe organic ligand 2,5-piperazinedione-1,4-diaceticacid (H2PDA) was synthesized under hydrothermal conditions starting from the iminodiacetic acid and catalyzed by oxalic acid. The X-ray powder diffraction data indicates that the compound crystallizes in the P21/c space group as reported in the literature. The ligand was also characterized by elemental analysis, magnetic nuclear resonance, infrared spectroscopy and thermogravimetric...
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Local ordering of nano-structured Pt probed by multiple-scattering XAFS
PublicationW pracy przedstawiono wyniki analizy MS EXAFS krystalicznej platyny i nanostruktur platyny (klastry o rozmiarach od 1nm do 7nm). Rezultaty analizy masowej platyny (uwzględniające rozkłady dwu i trój-ciałowe) są zgodne z wcześniejszymi danymi strukturalnymi i wibracyjnymi i stały się podstawą do realistycznej analizy EXAFS nanocząstek Pt realizownej w połączeniu z wynikami pomiarów TEM, SEM i XRD. Badaniom poddano nanocząstki Pt...
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Structural and electrical transport properties of Pr-doped SrTi0.93Co0.07O3-δ a novel SOEC fuel electrode materials
PublicationSolid Oxide Electrolyzer Cells (SOECs) are very promising electrochemical devices for the production of syngas (H2/CO) by H2O and CO2 co-electrolysis. The structure, microstructure and electrical properties of the fuel electrode material play a crucial role in the performance of the whole cell and efficiency of electrocatalytic reduction of steam into hydrogen. In the present work, a novel Co and Pr co-doped SrTiO3-δ material attracted...
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From Structure to Luminescent Properties of B2O3-Bi2O3-SrF2 Glass and Glass-Ceramics Doped with Eu3+ Ions
PublicationGlass-ceramics with the composition B2O3 -Bi2O3 -SrF2 were synthesized by the conventional melt-quenching technique and subsequent crystallization of the parental glasses. The temperature at which the ceramization was carried out was selected based on differential scanning calorimetry (DSC) analysis. The structure of the studied materials and the formation of SrF2 nanocrystals were confirmed by the Fourier-transform infrared spectroscopy...
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Studies on novel BiyXz-TiO2/SrTiO3 composites: Surface properties and visible light-driven photoactivity
PublicationA series of novel BiyXz-TiO2/SrTiO3 composites were prepared by multistep synthesis route. The asprepared photocatalysts were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), diffuse reflectance spectroscopy (DRS), Fourier transform infrared (FT-IR), Raman spectra and BET analysis. The photocatalytic activity test was performed in aqueous solution of phenol under...
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Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate
PublicationIn this work, we present a simple method of the formation of MoO3 microstructures via an electrochemical anodization of Mo plate carried out under varied conditions. The morphology, composition and structure of samples were investigated by SEM, EDX, XRD and Raman spectroscopy. The band gap energy was estimated using the Kubelka–Munk function and was found to be 2.87 eV. Finally, the photocatalytic activities of MoO3 samples were...
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New light on the photocatalytic performance of NH4V4O10 and its composite with rGO
PublicationSolar-driven photocatalysis has shown great potential as a sustainable wastewater treatment technology that utilizes clean solar energy for pollutant degradation. Consequently, much attention is being paid to the development of new, efficient and low-cost photocatalyst materials. In this study, we report the photocatalytic activity of NH4V4O10 (NVO) and its composite with rGO (NVO/rGO). Samples were synthesized via a facile one-pot...
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Photocatalytic and Antimicrobial Properties of Ag2O/TiO2 Heterojunction
PublicationAg2O/TiO2 heterojunctions were prepared by a simple method, i.e., the grinding of argentous oxide with six different titania photocatalysts. The physicochemical properties of the obtained photocatalysts were characterized by diffuse-reflectance spectroscopy (DRS), X-ray powder diffraction (XRD) and scanning transmission electron microscopy (STEM) with an energy dispersive X-ray spectroscopy (EDS). The photocatalytic activity was...
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Microwave-assisted synthesis of a TiO2-CuO heterojunction with enhanced photocatalytic activity against tetracycline
PublicationA microwave method was used for the synthesis of TiO2-CuO oxide systems. A detailed investigation was made of the effect of the molar ratio of components (TiO2:CuO=9:1, 7:3, 5:5, 3:7, 1:9) on the crystalline structure and morphology. Transmission electron microscopy (TEM) confirmed the presence of octahedral and rod-shaped titania particles and sheet copper(II) oxide particles; moreover, HRTEM analysis indicated the presence of...
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Magnetic semiconductor photocatalysts for the degradation of recalcitrant chemicals from flow back water
PublicationIn the present study treatability of persistent organic compounds from the flow back water after hydrauling fracturing was investigated. The combination of TiO2 photocatalyst and magnetic oxide nanoparticles enhance the separation and recoverable property of nanosized TiO2 photocatalyst. Fe3O4/ TiO2 and Fe3O4@SiO2/TiO2 nanocomposites were prepared by heteroagglomeration. The photocatalysts’ characteristics by X-ray diffractometry...
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Photosensitive and pH-dependent activity of pyrazine-functionalized carbazole derivative as promising antifungal and imaging agent
PublicationCarbazole skeleton plays a significant role as a structural scaffold of many pharmacologically active compounds. Pyrazine-functionalized carbazole derivative was constructed by coupling 2-amino-5-bromo-3-methylaminepyrazine (ABMAP) into 3 and 6 positions of the carbazole ring. Multi-experimental methods were used, e.g., potentiometric, spectroscopic (ATR, UV, XRD powder,1H and13C NMR), electrochemical (cyclic voltammetry), and...
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Enhanced electrochemical kinetics of highly-oriented (111)-textured boron-doped diamond electrodes induced by deuterium plasma chemistry
PublicationNovel highly-oriented (111)-textured boron-doped diamond electrodes (BDDD) featuring high electrochemical activity and electrode stability toward electrochemical analytics were fabricated by deuterium-rich microwave plasma CVD. The high flux deuterium plasma-induced preferential formation of (111)-faceted diamond as revealed by XRD. The highly-oriented diamond surface exhibited improved boron dopant incorporation and activation,...
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Curing epoxy with ethylenediaminetetraacetic acid (EDTA) surface-functionalized Co Fe3-O4 magnetic nanoparticles
PublicationIn this work, the bulk and surface composition of Fe3O4 supermagnetic nanoparticles were modified for efficient epoxy curing. The bare, ethylenediaminetetraacetic acid (EDTA) capped, and cobalt (Co)-doped EDTA capped Fe3O4 nanoparticles were synthesized electrochemically. The crystalline structure and phase information, surface capping, morphology and magnetization behavior of nanoparticles were studied by X-Ray diffraction (XRD),...
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Ultrasound-assisted wet-impregnation of Ag–Co nanoparticles on cellulose nanofibers: Enhanced catalytic hydrogenation of 4-nitrophenol
PublicationIn this study, a novel nanocomposite of bimetallic Ag–Co nanoparticles supported on cellulose nanofibers (CNFs) was synthesised using the ultrasound-assisted wet-impregnation method for catalytic applications. CNFs were prepared from cellulose acetate using the electrospinning technique. Fourier transform infrared spectroscopy (FTIR) analysis confirmed the successful synthesis of CNFs. Further, scanning electron microscopy (SEM)...
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β-cyclodextrin-containing polymer based on renewable cellulose resources for effective removal of ionic and non-ionic toxic organic pollutants from water
PublicationA novel, bio-derived cyclodextrin-based trifunctional adsorbent has been successfully synthesized for efficient, rapid and simultaneous removal of a broad-spectrum of toxic ionic (anionic and cationic dyes) and non-ionic organic pollutants from water. The composition, morphology and the presence of functional groups in the obtained sorption material were characterized by elemental analysis, XRD, SEM, and FTIR spectroscopy. The...
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Novel sugar-based nickel-tungsten carbide catalysts for dry reforming of hydrocarbons
PublicationThe search for new materials for dry reforming of hydrocarbons with high activity, stability, and ease of synthesis is still one of the main directions of research in the field of heterogeneous catalysis. Traditional methods of carbide synthesis require the use of combustible gases of petrochemical origin. The search for new catalysts based on renewable and safe carbon sources is highly demanded. Therefore, we report WC and Ni-WC...
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The effect of PEDOT morphology on hexavalent chromium reduction over 2D TiO2/PEDOT photocatalyst under UV–vis light
PublicationThe present study represents an approach to apply organic-inorganic hybrid materials for photocatalytic removal of heavy metals from the aqueous environment. The photocatalytic activity of the semiconductor modified with the conjugated polymer may depends on the conjugated polymer type, its amount and morphology. Therefore, in the present study the effect of poly (3, 4-ethylenedioxythiophene) (PEDOT) morphology on adsorption and photoreduction...
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Behaviour of asymmetric structures with base isolation made of Polymeric Bearings
PublicationEarthquake-induced ground motions are the most severe and unpredictable threats to the structures all around the world. Seismic excitations cause a lot of damage in a wide variety of ways, leaving thousands of casualties in their wake. During the last few years alone, the world has witnessed many major earthquakes, five of which have caused far-reaching consequences of a national scale for Haiti (January 2010), Chile (February...
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Lightweight glass and metal roof structures in the 19th century. Architecture and construction.
PublicationThe 19th century brought new construction possibilities. The usage of metal elements in mesh structures, filled in with glass, resulted in creating entirely new types of objects. They have distinguished themselves in architecture and technical solutions. The envelope structures giving spatial interiors were arising very quickly. They have been enabling large light penetration, triggering them extremely bright. Thus these building...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Using argument structures to create a measurement plan
PublicationWhile planning an experiment the same question always arises: What are the goals of the experiment and which measurements are needed to demonstrate that the goals have been achieved? Deciding about the extent of raw data to be collected, the metrics to be constructed on those data and the interpretation of the metrics with respect to the assumed goals is by no means a trivial task. In this paper we show how a well known Gal-Question-Metrics...
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublicationFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Metropolitan dimension of Tri-City: Development of the new harbor structures
PublicationThis article deals with the phenomenon of urban waterfront transformation. The special focus is on the Tri-City area in Poland. Both the transformation of port structures and redevelopment of the post-harbor areas are presented.
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Performance-Driven Surrogate Modeling of High-Frequency Structures
PublicationThe development of modern high-frequency structures, including microwave and antenna components, heavily relies on full-wave electromagnetic (EM) simulation models. Notwithstanding, EM-driven design entails considerable computational expenses. This is especially troublesome when solving tasks that require massive EM analyzes, parametric optimization and uncertainty quantification be-ing representative examples. The employment of...
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Shape and force control of cable structures with minimal actuators and actuation
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PROBLEMS OF COLLISIONS BETWEEN ADJACENT STEEL STRUCTURES UNDER EARTHQUAKE EXCITATION
PublicationNowadays, the high level of urbanization forces the engineers to design closely-separated structures and to take into account many factors influencing their response, including collisions between them due to insufficient separation distance during moderate to strong ground motions. Recent observations as well as experimental and numerical investigations have confirmed that interactions...
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Coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol – Crystal structures and formation constants in aqueous solution
PublicationStability constants were determined for a series of coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol in aqueous solution. The tendency of histaminol to form chelate complexes has been confirmed by the isolation of several complex species in the monocrystalline form and determination of their molecular structures.
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Design and implementation principles of FIReWORK ONLINE - the VHDL autogenerator for hardware structures
PublicationThe paper presents an aspects of remote autogeneration of hardware structures. The solution is an online application, that is running on the server side and allows to design a particular filters and other selected hardware and generate its structure in the form of VHDL, dedicated to FPGA design environments. The paper also addresses the problem of parameterization of algorithms used to generate the hardware structures and current...
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Using Container Structures in Architecture and Urban Design
PublicationAbstract. The paper presents the use of shipping containers in architecture and urban design. Even today, houses and apartments are still too expensive. Since 1923 architects have been improving the living conditions of citizens by building very simple, repeatable forms. With prefabrication technology it became possible to build quicker, causing house prices to decrease. Apartments in block of flats became affordable to more and...
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Three-dimensional Weyl topology in one-dimensional photonic structures
PublicationTopological features, in particular distinct band intersections known as nodal rings, usually requiring three-dimensional structures, have now been demonstrated experimentally in an elegantly simple one-dimensional photonic crystal.
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublicationAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Numerical analysis of elastic wave propagation in unbounded structures
PublicationThe main objective of this paper is to show the effectiveness and usefulness of the concept of an absorbing layer with increasing damping (ALID) in numerical investigations of elastic wave propagation in unbounded engineering structures. This has been achieved by the authors by a careful investigation of three different types of structures characterised by gradually increasing geometrical and mathematical description complexities....
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Modelling of high frequency dynamic responses of engineering structures
PublicationModelling of high frequency dynamic responses of engineering structures, especially those related to wave propagation, is a real numerical challenge. Nowadays most of numerical models, used for that purpose, are based on the application of various finite element techniques. However, finite element discrete models may also be considered as possessing certain periodic structures, which may manifest themselves in particular scenarios....
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Analytical studies of spectrum broadcast structures in quantum Brownian motion
PublicationSpectrum broadcast structures are a new and fresh concept in the quantum-to-classical transition, introduced recently in the context of decoherence and the appearance of objective features in quantum mechanics. These are specific quantum state structures, responsible for the objectivization of the decohered state of a system. Recently, they have been demonstrated by means of the well-known quantum Brownian motion model of the recoilless...
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Real-Time PCR: molecular technique of many applications
PublicationReal-Time PCR is a sensitive DNA amplification technique initially applied in genetics and molecular biology. It enables in vivo copying of the selected DNA fragment (flanked by two primers) by the thermostable polymerase (in the presence of magnesium ions and deoxynucleotide triphosphates) and simultaneous measurement of the fluorescence. For one or more specific sequences in a DNA sample, real-time PCR enables both detection...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Probabilistic sensitivity of limit states of structures : The Monte Carlo simulation
PublicationThe main issue of the paper is the probabilistic sensitivity of the limit states of structures with respect to selected input design variables. Attempt to the problem is done by the dedicated Monte Carlo simulation procedure. Basic design variables are random variables of given probability distributions, presented in the form of random numbers. Uni-parametrical increment of the dominant basic variable (basic variables) is done,...
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Sustainability of Civil Structures through the Application of Smart Materials: A Review
PublicationEvery year, structural flaws or breakdowns cause thousands of people to be harmed and cost billions of dollars owing to the limitations of design methods and materials to withstand extreme earthquakes. Since earthquakes have a significant effect on sustainability factors, there is a contradiction between these constraints and the growing need for more sustainable structures. There has been a significant attempt to circumvent...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublicationThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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A higher order shell element for wave propagation in isotropic shell structures
PublicationThe presents the new multi mode higher order shell element for wave propagation problems in shell structures.
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A Numerical Model Study on Grasse River Ice Control Structures
PublicationIce jams in the Grasse River have caused the erosion of capping material designed to prevent the resurfacing of the bed sediment in the PCB-contaminated area. Two in-stream ice-control structures are proposed to avoid the jam-induced erosion of the capping material. These two ice-control options are a pier-type ice-control structure and a reconstruction of a small hydropower dam upstream of the capping site. A numerical model study...