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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Novel analysis methods of dynamic properties for vehicle pantographs
PublicationTransmission of electrical energy from a catenary system to traction units must be safe and reliable especially for high speed trains. Modern pantographs have to meet these requirements. Pantographs are subjected to several forces acting on their structural elements. These forces come from pantograph drive, inertia forces, aerodynamic effects, vibration of traction units etc. Modern approach to static and dynamic analysis should...
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Principles and Developments of Solid-Phase Microextraction
PublicationSample preparation has been commonly considered a critical step of the analytical process. In this sense, remarkable efforts have been made to develop efficient sample preparation techniques which could overcome the limitations of conventional approaches. Since its inception in the early 1990’s, solid-phase microextraction (SPME) has become a widespread miniaturized sample preparation technique for extraction and preconcentration...
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Styrene epoxidation over heterogeneous manganese(III) complexes
PublicationThe manganes(III) complex functionalised with 2,3-dihydropyridazine has been encapsulated in the supercages of the NaY zeolite using two different procedures, flexible ligand and in situ complex. The parent zeolite and the encapsulated manganese(III) complexes were screened as catalysts for styrene oxidation by using t-BOOH as the oxygen source in acetonitrile. Under the optimized conditions, the catalysts exhibited moderate activity...
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Nonlinear fuzzy control of the dissolved oxygen in activated sludge processes
PublicationWastewater treatment plant is generally a complex, multivariable, time varying and nonlinear large scale industrial system. Moreover, interactions between the components are very strong. The dissolved oxygen tracking problem is one of the most complex and fundamental issues of biological processes. Air for the aerated tanks is supplied by aeration system (blowers, pipes, diffusers). It is a complex dynamic system. The new control...
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Adaptabilność obiektów architektonicznych we współczesnym projektowaniu / The adaptability of architectural objects in contemporary design
PublicationThe article discusses the issue of adaptability - the ability to modify modern architectural objects to a changing context - as an important element of contemporary design. Adaptability can take on different forms. It is most commonly understood as a change in the architectural form in reaction to various stimuli from the environment through transformative structures, or as an object's ability to adapt to climatic conditions, providing...
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Composite as a Material of the Future in the Era of Green Deal Implementation Strategies
PublicationComposite materials have become synonymous with modernity, desired in nearly every aspect of our daily lives, from simple everyday objects to sanitary facilities, pipelines, the construction of modern sewer networks, their renovation, water supply, and storage reservoirs, to complex structures—automotive, planes, and space science. Composites have seen a considerable rise in attention owing to their characteristics, durability,...
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Quality of limes juices based on the aroma and antioxidant properties
PublicationKaffir (Citrus hystrix) and Key (Citrus aurantifolia) limes juices were investigated and compared. Two dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC-TOF-MS) was applied to assess the botanical origin of Kaffir and Key limes juices, based on volatile substances. The biggest differences in the contents of selected terpenes in Kaffir and Key limes occur in chemical compounds such as Limonene,...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublicationTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Numerical estimation of the pile toe and shaft unit resistances during the installation process in sands
PublicationNumerical simulations of a pile jacking were carried out. A Coupled Eulerian–Lagrangian (CEL) formulation was used to treat with large deformation problems. An Abaqus, a commercial Finite Element Method software suit, was used as a computing environment. The Mohr–Coulomb constitutive model was applied and the Coulomb model of friction was used to describe pile-soil interaction. Calculations were made for three different pile diameters....
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Synthesis and biological activity of mycophenolic acid-amino acid derivatives
PublicationIn search of new immunosuppressants, mycophenolic acid (MPA) was coupled with amino acid methyl esters followed by hydrolysis to analogs bearing free carboxylic groups. The obtained compunds were tested in vitro as growth inhibitors of lymphoid cell line (Jurkat) and human peripheral blood mononuclear cells (PBMC) from healthy donors. According to obtained results recovering of free carboxylic group increased their activity. Additionally,...
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Funcionality assessment of Citrus Hysteria peel as a protective barrier using gas chromatography
PublicationThe aim of this study was to analyse the volatile fractions of fruit peel and pulp using two-dimensional gas chromatography technique coupled with mass spectrometry. The isolation of the compounds was achieved by microextraction to the stationary phase from the headspace of the sample (HS-SPME). Mass spectrometry with time-of-flight analyser (TOF-MS) was used to identify the chemical compounds. There are no reports in the literature...
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Development of the sound field 3D intensity probe based on miniature microphones
PublicationThe engineered measuring probe uses three pairs of miniature microphones coupled. The signals from the microphones after an initial amplification are fed to differential circuits. Due to the required symmetry of the circuit it was necessary to select electronic components very carefully. Moreover, additional digital signal processing techniques were applied to avoid amplitude and phase mismatch. The view of the engineered probe...
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Analysis of pesticide residue in tomato samples using analytical protocol based on application of QuEChERS technique and GC-ECD system
PublicationQuEChERS sample preparation method was used for the determination of 10 pesticides and their metabolites in tomato samples, coupled to gas chromatography with electron capture detector (GCECD). The experimental parameters including oven temperature program, amount of the sample and purifying agent were optimized. The GC-ECD method was validated in terms of linearity, selectivity and recovery. The limits of detection (LODs) of the...
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Deterministic Rendezvous in Restricted Graphs
PublicationIn this paper we consider the problem of synchronous rendezvous in which two anonymous mobile entities (robots) A and B are expected to meet at the same time and point in a graph G = (V;E). Most of the work devoted to rendezvous in graphs assumes that robots have access to the same sets of nodes and edges, where the topology of connections may be initially known or unknown. In our work we assume the movement of robots is restricted...
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Experimental test results of the 150kVA 18-pulse diode rectifier with series active power filter
PublicationThe paper presents the control system and selected results of experimental tests of the ac/dc power converter consisting of 18-pulse diode rectifier on the basis of coupled reactors and a serial active power filter. Three configurations of the 150kVA converter were tested experimentally and compared: 18-pulse diode rectifier with and without additional grid reactor and the rectifier integrated with the active power filter. The...
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Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublicationPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...
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Preparation and characterization of natural rubber composites highly filled with brewers' spent grain/ground tire rubber hybrid reinforcement
PublicationBrewers' spent grain (BSG) and ground tire rubber (GTR) were applied as low-cost hybrid reinforcement natural rubber (NR). The impact of BSG/GTR ratio (in range: 100/0, 75/25, 50/50, 25/75 and 0/100 phr) on processing and performance properties of highly filled natural rubber composites was evaluated by oscillating disc rheometer, Fourier-transform infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy,...
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Reactions of lithiated diphosphanes R2P-P(SiMe3)LiTHF (R = tBu, iPr) with [(PNP)TiCl2]. Two different coordination types of phosphanylphosphido ligand to the metal center.
Publication[(PNP)TiCl2] (PNP = N[2-PiPr2-4-methylphenyl]2) reacts with one equivalent of lithium derivative of diphosphane R2P-P(SiMe3)LinTHF (R = tBu, iPr) in toluene and forms the first complex with g1-coordination [(PNP)Ti(Cl){g1-P(SiMe3)-PtBu2}] (1) and complex with g2-coordination [(PNP)Ti(Cl){g2-P(SiMe3)-PiPr2}] (2) of phosphanylphosphido ligands to the titanium center. The similar reaction with two equivalents of tBu2P-P(SiMe3)LinTHF...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Tackling microplastics pollution in global environment through integration of applied technology, policy instruments, and legislation
PublicationMicroplastic pollution is a serious environmental problem that affects both aquatic and terrestrial ecosystems. Small particles with size of less than 5 mm, known as microplastics (MPs), persist in the environment and pose serious threats to various species from micro-organisms to humans. However, terrestrial environment has received less attention than the aquatic environment, despite being a major source of MPs that eventually...
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Study on polymer modified road asphalt mixture
PublicationThe formulation of ternary asphalt-additives blend composed of crumb rubber : low-density polyethylene (CR : LDPE) and crumb rubber : textile fiber (CR : TF) couples, and quaternary asphalt additives-blend composed of (CR : LDPE : TF) triplets on the virgin asphalt to optimize the asphalt basic and rheological properties and to use the extrusion process of two or three additives to obtain composite materials of them, as well as...
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Comparative analysis of switched reluctance motor control algorithms
PublicationПредмет исследования. Развитие микропроцессорной техники и силовой электроники позволило создавать недорогие и эффективные системы управления различными электромеханическими объектами, которые ранее широко не использовались из-за сложности управления. К таким устройствам можно отнести вентильно-индукторные электрические машины. Данные машины широко применяются в различных практических разработках, например, в тяговом электроприводе,...
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Comparative analysis of switched reluctance motor control algorithms
PublicationПредмет исследования. Развитие микропроцессорной техники и силовой электроники позволило создавать недорогие и эффективные системы управления различными электромеханическими объектами, которые ранее широко не использовались из-за сложности управления. К таким устройствам можно отнести вентильно-индукторные электрические машины. Данные машины широко применяются в различных практических разработках, например, в тяговом электроприводе,...
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Process zone in the Single Cantilever Beam under transverse loading. - Part II: Experimental
PublicationThis paper describes an experimental arrangement to evaluate stress/strain fields in the process zone of asymmetric adhesively bonded joints. A transparent polycarbonate flexible beam was bonded to an aluminium alloy rigid block with an epoxy adhesive in a Single Cantilever Beam (SCB) configuration. The flexible adherend was loaded in the direction parallel to the initial crack front at constant rate. To monitor strains induced...
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Structural and spectroscopic investigation of new luminescent hybrid materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln = Gd, Tb or Eu)
PublicationLanthanide-calixarene hybrid materials are of particular interest due to the combination of the interesting properties of the ligand cavity-like structure and the luminescent features of lanthanides. The aim of this study was to synthesize and investigate the photophysical properties of Eu3+, Tb3+ and Gd3+ hybrids based on calix[4]arene-tetracarboxylate. The preparation of two structurally different...
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Research Platform for Monitoring, Control and Security of Critical Infrastructure Systems
PublicationSustainable operation of Critical Infrastructure Systems (CISs) is of a major concern to modern societies. Monitoring, control and security of such systems plays a key role in guaranteeing continuous, reliable and above all secure access to the resources provided by these systems. Development of adequate software and hardware structures, as well as algorithms to perform such functions cannot be done apart from the operational conditions...
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Using Statistical Methods to Estimate The Worst Case Response Time of Network Software Running on Indeterministic Hardware Platforms
PublicationIn this paper we investigate whether the statistical Worst Case Execution Time (WCET) estimation methods devised for embedded platforms can be successfully applied to find the Worst Case Response Time (WCRT) of a network application running on a complex hardware platform such as a contemporary commercial off-the-shelf (COTS) system. Establishing easy-to-use timing validation techniques is crucial for real-time applications and...
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The Distribution of Glucosinolates in Different Phenotypes of Lepidium peruvianum and Their Role as Acetyl- and Butyrylcholinesterase Inhibitors—In Silico and In Vitro Studies
PublicationThe aim of the study was to present the fingerprint of different Lepidium peruvianum tu- ber extracts showing glucosinolates-containing substances possibly playing an important role in preventinting dementia and other memory disorders. Different phenotypes of Lepidium peruvianum (Brassicaceae) tubers were analysed for their glucosinolate profile using a liquid chromatograph coupled with mass spectrometer (HPLC-ESI-QTOF-MS/MS platform)....
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Gold(III) complexes with chloride and cyanopyridines: Facilitated hydrolysis of nitrile ligand to amide and antibacterial activity
PublicationA range of novel simple gold(III) compounds has been synthesized in their monocrystalline form, including two previously unknown chloro-complexes of Au3+ with 2-cyanopyridine or 3-cyanopyridine, respectively. Our investigations have revealed the intricate nature of the reaction between 2-cyanopyridine and tetrachloroauric acid, yielding at least three distinct products. The main product, obtained in high yield, is a salt featuring...
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Immunosuppressive properties of amino acid and peptide derivatives of mycophenolic acid
PublicationMycophenolic acid (MPA) was coupled with amino acids and biologically active peptides including derivatives of tuftsin to modify its immunosuppressive properties. Both amino acid unit in the case of simple MPA amides and modifications within peptide moiety of MPA - tuftsin conjugates influenced the observed activity. Antiproliferative potential of the obtained conjugates was investigated in vitro and MPA amides with threonine methyl...
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Data Partitioning and Task Management in the Clustered Server Layer of the Volunteer-based Computation System
PublicationWhile the typical volunteer-based distributed computing system focus on the computing performance, the Comcute system was designed especially to keep alive in the emergency situations. This means that designers had to take into account not only performance, but the safety of calculations as well. Quadruple-layered architecture was proposed to separate the untrusted components from the core of the system. The main layer (W) consists...
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A Dual-Polarized 39 GHz 4x4 Microstrip Antenna Array for 5G MU-MIMO Airflight Cabin Connectivity
PublicationThis paper presents the design, fabrication, and experimental validation of a 39 GHz dual-polarized 4x4 microstrip antenna array. The array consists of 16 slot coupled circular microstrip patches, fed through SMPS connectors. The procedure requiring a reduced number of cables for measurement of the uniformly excited antenna array is also presented. The array exhibits 18 dBi peak gain and 2.9 GHz reflection bandwidth and is intended...
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Dynamics of Ice Jam Formation and Release
PublicationThe numerical model DynaRICE and its application to ice jam formation and release is presented. The model is a two-dimensional coupled flow and ice dynamic model. The ice dynamic component, which includes both the internal ice resistance and boundary friction on ice motion, uses a Lagrangian SPH method. The hydrodynamic component of the model uses a streamline upwind finite element method, which is capable of simulating trans-critical...
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Synthesis and biological activity of ester derivatives of mycophenolic acid and acridines/acridones as potential immunosuppressive agents
PublicationImproved derivatives of mycophenolic acid (MPA) are necessary to reduce the frequency of adverse effects, this drug exerts in treated patients. In this study, MPA was coupled with N-(x-hydroxyalkyl)-9-acridone-4-carboxamides or N-(x-hydroxyalkyl)acridine-4-carboxamides to give respective ester conjugates upon Yamaguchi protocol. This esterification required protection of phenol group in MPA. Designed conjugates revealed higher...
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Vibrational excitation of acetylene by positron impact
PublicationVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Determination of Pesticide Residues in Honey using the GC×GC-TOFMS Technique
PublicationIn this study, a QuEChERS method and gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOFMS) was developed for rapid extraction and simultaneous determination of 12 pesticide residues in honey. The GCxGC-TOFMS method was validated according to the SANCO guidance in terms of linearity, selectivity, reproducibility and recovery. Regarding the results, recovery rates ranged between 70-120% with relative standard...
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A handwritten signature verification method employing a tablet
PublicationA signature verification system based on static features and time-domain functions of signals obtained using a tablet has been presented in the paper. The signature verification method, based mainly on dynamic time warping coupled with some signature image features, has been described. The FRR measures reflecting the method's efficiency have been evaluated for verification attempts performed directly after obtaining model signatures...
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Platelet RNA Sequencing Data Through the Lens of Machine Learning
PublicationLiquid biopsies offer minimally invasive diagnosis and monitoring of cancer disease. This biosource is often analyzed using sequencing, which generates highly complex data that can be used using machine learning tools. Nevertheless, validating the clinical applications of such methods is challenging. It requires: (a) using data from many patients; (b) verifying potential bias concerning sample collection; and (c) adding interpretability...
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Deposition and Electrical and Structural Properties of La0.6Sr0.4CoO3 Thin Films for Application in High-Temperature Electrochemical Cells
PublicationLow-temperature deposition of electroceramic thin films allows the construction of new devices and their integration with existing large-scale fabrication methods. Developing a suitable low-cost deposition method is important to further advance the development of microdevices. In this work, we deposited a 1-lm-thick La0.6Sr0.4CoO3d (LSC) perovskite with high electrical conductivity on sapphire substrates at 400C and analyzed its...
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Design considerations for compact microstrip resonant cells dedicated to efficient branch-line miniaturization
PublicationA conventional compact microstrip resonant cell (CMRC)has been thoroughly investigated to enhance its slow-wave properties and subsequently ensure an efficient miniaturization of a microstrip circuit. The geometry of a classic CMRC has been improved in terms of slowwave effect in two progressive steps: (i) a single-element topology has been replaced with a double-element one and (ii) a high-impedance section has been refined by...
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Proposal of a method for effective tasks distribution in the execution of compolex problems
PublicationAn access to a great number of various services allows for decomposition of complex problems into smaller and less complex tasks. Those tasks can be presented in a form of a dependency graph. This paper shows an idea of executing such a problem using cooperating autonomous agents. Main focus of this work is cooperation covering effective tasks distribution among executors. This paper presents an algorithm for dynamic executor selection...
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Analytical predictions for the buckling of a nanoplate subjected to non-uniform compression based on the four-variable plate theory
PublicationIn the present study, the buckling analysis of the rectangular nanoplate under biaxial non-uniform compression using the modified couple stress continuum theory with various boundary conditions has been considered. The simplified first order shear deformation theory (S-FSDT) has been employed and the governing differential equations have been obtained using the Hamilton’s principle. An analytical approach has been applied to obtain...
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Protection and renovation of public areas in a modernist city: the case of three streets in the historic City Centre of Gdynia
PublicationThis article concerns issues related to the preservation and restoration of public space in Gdynia’s city centre, which was designed and built mainly in the 1920s and 1930s. In 2007, a major part of the city centre was entered into the register of monuments asa historic complex of urban architecture. Moreover, in 2015, the area was declared a Monument of History. Protection of a complex of urban architecture covers not only the...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Thermal analysis of Magnetohydrodynamics (MHD) Casson fluid with suspended Iron (II, III) oxide-aluminum oxide-titanium dioxide ternary-hybrid nanostructures
PublicationThis study is carried out to enhance and analyze the thermal performance of non-Newtonian Casson fluid by immersing Ternary hybrid nanoparticles Fe3O4-Al2O3-TiO2 uniformly. To model the behaviour of such complex phenomena mathematically, a system of complex transport differential equations is developed by utilizing a non-Fourier heat transfer model for energy transport. The non-dimensional system of transport equations involving...
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Stability analysis of interconnected discrete-time fractional-order LTI state-space systems
PublicationIn this paper, a stability analysis of interconnected discrete-time fractional-order (FO) linear time-invariant (LTI) state-space systems is presented. A new system is formed by interconnecting given FO systems using cascade, feedback, parallel interconnections. The stability requirement for such a system is that all zeros of a non-polynomial characteristic equation must be within the unit circle on the complex z-plane. The obtained...
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New Generation of Water lubricated Foil bearing - Numerical Models and Experimental Verification
PublicationIn the paper a new idea of foil water lubricated bearing and methodology of hydrodynamic characteristics calculations is presented. To assesses the theoretical characteristics of these bearings two different computer models were built. First is structural model coupled with fluid model. It takes into account: fluid flow in the deformed fluid gap, specific design of bearing support and friction in bearing support. The second is...
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublicationSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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Superconducting properties and electronic structure of NaBi
PublicationResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...