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Search results for: RATE CONSTANTS
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublicationRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Systems, Environments, and Soliton Rate Equations: Toward Realistic Modeling
PublicationIn order to solve a system of nonlinear rate equations one can try to use some soliton methods. The procedure involves three steps: (1) find a ‘Lax representation’ where all the kinetic variables are combined into a single matrix ρ, all the kinetic constants are encoded in a matrix H; (2) find a Darboux–Bäcklund dressing transformation for the Lax representation iρ˙=[H,f(ρ)], where f models a time-dependent environment; (3) find...
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Modeling of Transient Photocurrent in Organic Semiconductors Incorporating the Annihilation of Excitons on Charge Carriers
PublicationThe role of the annihilation of excitons on charge carriers has been theoretically investigated in organic semiconductors. We have developed the numerical drift-diffusion model by incorporation terms which describe the annihilation process. The transient photocurrent has been calculated for different injection barrier heights, exciton mobilities, and annihilation rate constants. We have demonstrated that the annihilation has a...
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SORPTION OF SELECTED CHLORINATED SOLVENTS ON PLANT DEBRIS COLLECTED IN A CITY PARK
PublicationDebris from deciduous trees in the form of park green waste was investigated as a potential biosorbent for the removal of chlorinated solvents from water. The sorption properties of beech leaves and cupules, oak leaves and acorns, birch leaves and lime leaves (all tree species common for a moderate climate) in a non-modified form were investigated with regard to the removal of perchloroethylene, 1,1,2-trichloroethane and 1,1,1,2-tetrachlorothane....
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The application of Monod equation to denitrification kinetics description in the moving bed biofilm reactor (MBBR)
PublicationIn this paper, the kinetic constants Vmax and KCOD occurring in the Monod equation, which describe the denitrification process in the moving bed, are determined. For this purpose, a laboratory moving bed biofilm reactor (MBBR) was used. The filling of the reactor consisted of EvU Perl carriers. The experiment was carried out with an excess of nitrate, and denitrification rate was dependent on the concentration of external organic...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Simultaneous Removal of Al, Cu and Zn Ions from Aqueous Solutions Using Ion and Precipitate Flotation Methods
PublicationThis paper presents the results of investigations concerning the simultaneous removal of Al(III), Cu(II), and Zn(II) from dilute aqueous solutions using ion and precipitate flotation methods. The effects of initial solution pH, surface active substance concentration, and the gas velocity on the flotations’ efficiency and course are studied. Experimental results are discussed in terms of physicochemical aspects related to aqueous...
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Organic matter removal efficiency in treatment wetlands simulation by COD fractions
PublicationThe objective of this paper was to investigate the organic fraction (colloidal, particulate, and dissolved) in sewage treatment in treatment wetland. Performance of TWs was simulated well with a simple first order model k – C* based on monitoring data. In this investigation background or residual concentration (C*) was assumed to be equal concentration of input influent organic matter in particulate (CODp). Calculated reaction...
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HYDROGEN PRODUCTION PERFORMANCE IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF NI3AL
PublicationThe main aim of the following paper is mathematical modelling for momentum, heat and mass transfer, which is accompanied by chemical surface reactions of the flow of the mixture helium and methanol. The thermocatalytic devices used for decomposition of hydrocarbons incorporate vertical microchannels coupling at the ends and heated to 500 oC at the walls. The results of the experiment were compared with CFD calculations to calibrate...
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Optical and chemical characterization of thin TiNx films deposited by DC-magnetron sputtering
PublicationThin titanium nitride (tinx) films were deposited on silicon substrates by means of a reactive dc-magnetron plasma. Layers were synthesized under various conditions of discharge power and nitrogen flows in two operation modes of the magnetron (the so-called "balanced" and "unbalanced" modes). The optical constants of the tinx films were investigated by spectroscopic ellipsometry (se). X-ray photoelectron spectroscopy (xps) was...
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Modification of structured bio‑carbon derived from spongin-based scaffolds with nickel compounds to produce a functional catalyst for reduction and oxidation reactions: Potential for use in environmental protection
PublicationThree different 3D fibrous-like NiO/Ni(OH)2/Ni‑carbonized spongin-based materials were prepared via a simple sorption–reduction method. Depending on the support used, the catalysts were composed of carbon, nickel oxide, nickel hydroxide and zero-valent nickel, with the surface content of the nickel-containing phase in the range 15.2–26.0 wt%. Catalytic studies showed promising activity in the oxidation of phenolic compounds in water...
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Mathematical modeling of hydrogen production performance in thermocatalytic reactor based on the intermetallic phase of Ni3Al
PublicationThe main goal of the following work is to adjust mathematical modelling for mass transfer, to specific conditions resulting from presence of chemical surface reactions in the flow of the mixture consisting of helium and methanol. The thermocatalytic devices used for decomposition of organic compounds incorporate microchannels coupled at the ends and heated to 500 oC at the walls regions. The results of the experiment were compared...
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Ti/TiO2 nanotubes sensitized PbS quantum dots as photoelectrodes applied for decomposition of anticancer drugs under simulated solar energy
PublicationOne of the challenges in research into photoelectrocatalytic (PEC) degradation of pollutants is finding the appropriate photoanode material, which has a significant impact on the process efficiency. Among all others, photoelectrodes based on an ordered TiO2 nanotube arrays are a promising material due to well-developed surface area and efficient charge separation. To increase the PEC activity of this material, the SILAR method was...
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High-Temperature Oxidation of Heavy Boron-Doped Diamond Electrodes: Microstructural and Electrochemical Performance Modification
PublicationIn this work, we reveal in detail the effects of high-temperature treatment in air at 600 °C on the microstructure as well as the physico-chemical and electrochemical properties of boron-doped diamond (BDD) electrodes. The thermal treatment of freshly grown BDD electrodes was applied, resulting in permanent structural modifications of surface depending on the exposure time. High temperature affects material corrosion, inducing...
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Equilibrium constants (Keq) of reforming reactions
Open Research DataThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Role of the disulfide bond in stabilizing and folding of the fimbrial protein DraE from uropathogenic Escherichia coli
PublicationDr fimbriae are homopolymeric adhesive organelles of uropathogenic Escherichia coli composed of DraE subunits, responsible for the attachment to host cells. These structures are characterized by enormously high stability resulting from the structural properties of an Ig-like fold of DraE. One feature of DraE and other fimbrial subunits that makes them peculiar among Ig-like domain-containing proteins is a conserved disulfide bond...
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Addressing challenges of BiVO4 light-harvesting ability through vanadium precursor engineering and sub-nanoclusters deposition for peroxymonosulfate-assisted photocatalytic pharmaceuticals removal
PublicationIn this study, we present a complex approach for increasing light utilisation and peroxymonosulfate (PMS) activation in BiVO4-based photocatalyst. This involves two key considerations: the design of the precursor for BiVO4 synthesis and interface engineering through CuOx sub-nanoclusters deposition. The designed precursor of ammonium methavanadate (NH4VO3, NHV) leads to reduction in particle size, better dispersion and improved light...
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Cost-effective methods of fabricating thin rare-earth element layers on SOC interconnects based on low-chromium ferritic stainless steel and exposed to air, humidified air or humidified hydrogen atmospheres
PublicationMost oxidation studies involving interconnects are conducted in air under isothermal conditions, but during real-life solid oxide cell (SOC) operation, cells are also exposed a mixture of hydrogen and water vapor. For this study, an Fe–16Cr low-chromium ferritic stainless steel was coated with different reactive element oxides – Gd2O3, CeO2, Ce0.9Y0.1O2 – using an array of methods: dip coating, electrodeposition and spray pyrolysis....
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Effective degradation of sulfide ions and organic sulfides in cavitation-based Advanced Oxidation Processes (AOPs)
PublicationThe paper presents the results of investigations on the effectiveness and reaction rate constants of the oxidation of sulfide ions and organic sulfides in real industrial effluents from the production of bitumens (2000 mg S2- L-1) using hydrodynamic and acoustic cavitation. The content of the effluents was analysed in terms carbon disulfide, dimethyl sulfide, and di-tert-butyl disulfide concentration. A possibility of complete...
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Process Control and Investigation of Oxidation Kinetics of Postoxidative Effluents Using Gas Chromatography with Pulsed Flame Photometric Detection (GC-PFPD)
PublicationThis article presents the results of investigations on the use of headspace analysis and gas chromatography with pulsed flame photometric detection (HSA-GC-PFPD) to evaluate the effectiveness of oxidation of postoxidative effluents from the production of bitumens. Samples of effluents from the bitumen oxidation unit were used in the experiments. In addition, the kinetics of effluent oxidation was also investigated. The content...
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Investigation of the electrochemical behaviour of AA1050 aluminium alloy in aqueous alkaline solutions using Dynamic Electrochemical Impedance Spectroscopy
PublicationThe paper presents the electrochemical behaviour of aluminium alloy AA1050 in aqueous alkaline media in the pH range 14–8.5. Electrochemical study was applied in order to obtain comprehensive information on the mechanism and kinetics of the process of anodic dissolution of aluminium, supplemented by monitoring of surface topography using an electron microscope. The corrosion rate of AA1050 increases with increasing concentration...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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Tables of Physical and Chemical Constants
Open Research DataFile contains short tables of physical and chemical constants that might be of use during the physics laboratory classes run in the Institute of Naval Architecture and Ocean Engineering.
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A comparative study on the decolorization of Tartrazine, Ponceau 4R, and Coomassie Brilliant Blue using persulfate and hydrogen peroxide based Advanced Oxidation Processes combined with Hydrodynamic Cavitation
PublicationDecolorization of Ponceau 4R, Tartrazine, and Coomassie Brilliant Blue (CBB) was studied using hybrid processes of hydrodynamic cavitation (HC) with potassium persulfate (KPS) and hydrogen peroxide (H2O2). The different properties of these dyes such as hydrophobicity, molecular structures, and molecular weights provided this opportunity to investigate the effects of these factors by comparing the decolorization values of the dyes....
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High-performance activation of ozone by sonocavitation for BTEX degradation in water
PublicationThis work presents a novel advanced oxidation process (AOP) for degradation of emerging organic pollutants – benzene, toluene, ethylbenzene and xylenes (BTEXs) in water. A comparative study was performed for sonocavitation assisted ozonation under 40–120 kHz and 80–200 kHz dual frequency ultrasounds (DFUS). Based on the obtained results, the combination of 40–120 kHz i.e., low-frequency US (LFDUS) with O3 exhibited excellent oxidation...
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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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Phototransformation of three selected pharmaceuticals, naproxen, 17α-Ethinylestradiol and tetracycline in water: Identification of photoproducts and transformation pathways
PublicationTransformation products (TPs) may be formed during various processes, however, it was proved that one of the main mechanisms responsible for degradation of pharmaceuticals in natural waters is photolysis. Three compounds were selected, tetracycline (TC), 17-α-ethinylestradiol (EE2) and naproxen (NAP), for degradation experiments which were performed using a xenon lamp emitting light with a spectrum closely approximating that of...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublicationTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
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Application of the chromatographic retention index system for the estimation of the calibration constants of permeation passive samplers with polydimethylsiloxane membranes
PublicationThe paper presents the results of research on the calibration of permeation passive samplers equipped with polydimethylsiloxane (PDMS) membranes using the physico-chemical properties of the analytes. Strong correlations were found between the calibration constants of the samplers and the linear temperature-programmed retention indices of the analytes determined on columns coated with pure PDMS (r2 = 0.914). These correlations...
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Analytical method of determining dynamic properties of thermocouples used in measurements of quick – changing temperatures of exhaust gases in marine diesel engines
PublicationThe article presents selected issues of mathematical modeling of heat exchange between the thermocouple and the exhaust gas flowing them, in unsteady conditions. On the way of energy balancing consideration of thermodynamic processes developed differential equations describing the dynamic properties for three versions of the design sheathed thermocouples: with weld isolated from the sheath, with weld welded the sheath and with...
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The equations for interactions of polarization modes in optical fibres including the kerr effect
PublicationWe have derived coupled nonlinear Schro¨ dinger equations (CNLSE) for arbitrary polarized light propagation in a single-mode fibre employing electromagnetic field complete description. We used a basis of transverse eigenmodes with appropriate projecting; hence, the nonlinear constants depend on the waveguide geometry. Accounting for a weak nonlinearity, which is connected to the Kerr effect, we have given explicit expressions for...
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Lower Rim Substituted p-tert-Butyl-Calix[4]arene. Part 16. Synthesis of 25, 26, 27, 28-tetrakis(piperidinethiocarbonylmethylene)-p-tert-butylcalix[4]arene and its interaction with metal ions
PublicationThe synthesis, characterisation and X-ray crystal structures of p-tert-butyl-calix[4]arenethioamide L and its complex with lead L-Pb2+ is reported. The cation-binding properties in solution have been assessed by liquid-liquid extraction of the metal picrates from water into dichloromethane and by stability constants determination in acetonitrile using UV-absorption spectrophotometry or potentiometry. The compound was used as active...
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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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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublicationThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Pure cross-anisotropy for geotechnical elastic potentials
PublicationThe pure cross-anisotropy is understood as a special scaling of strain (or stress). The scaled tensor is used as an argument in the elastic stiffness (or compliance). Such anisotropy can be overlaid on the top of any elastic stiffness, in particular on one obtained from an elastic potential with its own stress-induced anisotropy. This superposition does not violate the Second Law. The method can be also applied to other functions...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Numerical Analysis of Mice Carotid Arteries’ Response Emphasizing the Importance of Material Law Constants’ Validation
PublicationIn this paper, a detailed validation of the passive material properties of mice carotid arteries and constants of the Fung and Holzapfel hyperelastic material laws is conducted by means of static nonlinear FEM analyses. The response of the carotid arteries in an inflation test is studied here for the following mouse models: wild-type, mdx, sgcd−/−, Eln+/+, Eln+/−, Fbln5+/+, and Fbln5−/−. All FEM computations are conducted on models...
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N-Alkyl Derivatives of L-Glutamine As Inhibitors of Glutamine - Utilizing Enzymes
PublicationA general facile method to synthesize the N-gamma-alkyl and N-gamma,N-gamma-dialkyl derivatives of L-glutamine (1a-d) from L-glutamic acid as a starting substrate is presented. The obtained compounds are shown to inhibit three diferent glutamine-utilizing enzymes, namely: glutaminase, gamma-glutamyl transpeptidase, and glucosamine-6-phosphate synthase, with inhibitory constants within the milimolar range.
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Modeling of Composite Shells in 6-Parameter Nonlinear Theory with Drilling Degree of Freedom
PublicationWithin the framework of a 6-parameter nonlinear shell theory, with strain measures of Cosserat type, constitutive relations are proposed for thin elastic composite shells. The material law is expressed in terms of five engineering constants of classical anisotropic continuum plus an additional parameter accounting for drilling stiffness. The theory allows for unlimited displacements and rotations. A number of examples are presented...
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A procedure for the identification of effective mechanical parameters of additively manufactured elements using integrated ultrasonic bulk and guided waves
PublicationThe subject of the current work was a simple but robust novel two-stage procedure for the non-destructive determination of effective elastic constants using ultrasonic wave propagation. First, ultrasonic bulk wave velocities measured on cubic samples were used to calculate most of the elements of the stiffness matrix. Secondly, the remaining elements were determined using the dispersion curves of elastic guided waves measured on...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publication2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model
PublicationAnalytical form of quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model is obtained through zeta function regularisation with account of all rest variables of a d-dimensional theory. Qualitative dependence of quantum corrections on parameters of the classical systems is also evaluated for a much broader class of potentials u(x) = b^2 f(bx) + C with b and C as arbitrary real constants
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Geometrically nonlinear FEM analysis of 6-parameter resultant shell theory based on 2-D Cosserat constitutive model
PublicationWe develop the elastic constitutive law for the resultant statically and kinematically exact, nonlinear, 6-parameter shell theory. The Cosserat plane stress equations are integrated through-the- thickness under assumption of the Reissner-Mindlin kinematics. The resulting constitutive equations for stress resultant and couple resultants are expressed in terms of two micropolar constants: the micropolar modulus Gc and the micropolar...
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Laminated plates and shells - first ply failure analysis within 6-parameter shell theory
PublicationThis work describes Tsai-Wu and Hashin criteria modifications, dictated by nonlinear 6-parameter shell theory with asymmetric strain measures and drilling rotation. The material law is based on standard orthotropic elastic constants for a non-polar continuum, under plane state of stress. First ply failure loads of cylindrical panel subjected to pressure and flat compressed plate are estimated by means of Finite Element Analysis....
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Numerical analysis of the carpentry joints applied in the traditional wooden structures
PublicationThe paper concerns the numerical analysis of the carpentry joints made from spruce wood. The material parameters of the wood have been calculated on the basis of nine independent material constants (an orthotropic material). The contact zone between the individual elements of the connection has been determined using Contact Tables in the MSC.Marc software. Five types of carpentry joints have been analyzed. The main aim of the research...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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3D Computer Model of the Hip Joint Cartilage
PublicationThis paper presents 3D computer model of the hip joint cartilage in the ANSYS program. Model is made on the basis of anatomy and collected data on the material constants of bone and cartilage components. Analysis and comparison of biochemical model, viscoelastic and molecular mixed - aggregation serves to facilitate the creation of the next model of reality, which could be used in the design of joint prostheses. The correctness...
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Satellite Laser Ranging technique as a tool for the determination of the Schwarzschild, de Sitter and Lense-Thirring effects
PublicationSatellite Laser Ranging (SLR) is a modern technique used in various research areas and applications related to geodesy and geodynamics. It is commonly used for tasks such as establishing the International Terrestrial Reference Frame (ITRF), monitoring Earth Orientation Parameters (EOP), determining the geocenter, measuring fundamental physical constants, calibrating microwave tracking techniques, conducting time transfer experiments,...
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Linear viscoelastic transversely isotropic model based on the spectral decomposition of elasticity tensors
PublicationThe linear viscoelasticity is still a useful model in the engineering for studying the behavior of materials loaded with different loading rates (frequencies). Certain types of materials reveal also an anisotropic behavior: fiber reinforced composites, asphalt concrete mixtures, or wood, to name a few. In general, researchers try to identify experimentally the dependence of engineering constants like: directional Young’s moduli...