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Search results for: STRUCTURAL EQUATION MODELLING
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Structural analogues of reactive intermediates as inhibitors of glucosamine-6-phosphate synthase and phosphoglucose isomerase
PublicationCentra aktywne izomerazy fosfoglukozowej (PGI) oraz domeny izomerazowej (HPI) syntazy glukozamino-6-fosforanu (GlcN-6-P), wykazują podobieństwo ułożenia przestrzennego kluczowych reszt aminokwasowych, z wyjątkiem reszty Arg272 PGI i reszt Lys603 i Lys485 HPI. Dziesięć pochodnych D-heksitolo-6-P, kwasu 5-fosfoarabonowego i kwasu 6-fosfoglukonowego, strukturalnych analogów cis-enolaminy lub cis-enolanu, przypuszczalnych stanów przejściowych...
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Model angular distribution functions in CA3, CA4 and CA6 structural units of glassy systems
PublicationMetodą Monte Carlo wyliczono funkcje rozkładu kątów pomiędzykrawędziami w losowo deformowanych jednostkach strukturalnychCA_3, CA_4 i CA_6, gdzie C oznacza centralny kation,a A - wierzchołkowy anion. Uzyskane dane mogą być wykorzystanejako dane referencyjne do ilościowej oceny stopnia nieporządkuw materiałach symulowanych numerycznie, głównie szkłachtlenkowych. W pracy podano przykłady takiego zastosowania.
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Structural Studies of Thyroid Peroxidase Show the Monomer Interacting With Autoantibodies in Thyroid Autoimmune Disease
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Force-induced structural changes in non-sulfated carrageenan based oligosaccharides – a theoretical study
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Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides)
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AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective
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Structural Disorder in High-Spin {CoII9WV6} (Core)-[Pyridine N-Oxides] (Shell) Architectures
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Lamb wave based structural damage detection using cointegration and fractal signal processing
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Cointegration and wavelet-analysis-based approach for Lamb-wave-based structural damage detection
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Characterization of Structural and Energetic Differences between Conformations of the SARS-CoV-2 Spike Protein
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Polymeric bisphosphonate derivative of ciprofloxacin – synthesis, structural analysis and antibacterial activity of the prospective conjugate
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Effect of ground tire rubber on structural, mechanical and thermal properties of flexible polyurethane foams
PublicationFlexible polyurethane foams were modified with two kinds of ground tire rubber, untreated and thermo-mechanically reclaimed. A reclamation process was performed in auto-thermal conditions, which reduced the cost of the process and decreased the environmental impact of devulcanization (e.g., emission of gases). The reclamation process was carried out in a continuous manner using a co-rotating twin screw extruder. The foams were...
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Structural and electrical properties of Sr(Ti,Fe)O3-δ materials for SOFC cathodes
PublicationW niniejszym artykule, dwa związki SrTiO3 domieszkowanego Fe przebadano pod względem przydatności na katody w tlenkowych ogniwach paliwowych. SrTi0.65Fe0.35O3 i SrTi0.5Fe0.5O3 zostały przebadane pod względem reaktywności chemicznej z elektrolitem YSZ. Stwierdzono, że przewodnictwo elektryczne tych związków jest stosunkowo niskie: 0,4 S/cm i 2 S/cm odpowiednio dla STF35 i STF50.
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An application of neural network for Structural Health Monitoring of an adaptive wing with an array of FBG sensors
PublicationW pracy przedstwiono możliwości zastoswania sieci czujników FBG i sztucznych sieci neuronowych do detekcji uszkodzeń w poszyciu adaptacyjnego skrzydła.
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Structural, physico-chemical and antioxidant characteristics of 2,2′-bipyridyl(iminodiacetato)oxidovanadium(IV) dihydrate
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A Comparison between MD and EXAFS extracted Structural Data for TernaryRbBr(1-x)Ix.
PublicationStrukturę trójskładnikowych soli poddano analizie za pomocą metody EXAFS i symulacji M-D. Przedyskutowano przydatność używanego w symulacjach potencjału oddziaływań międzyatomowych.
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Structural, functional, and stability change predictions in human telomerase upon specific point mutations,
PublicationOverexpression of telomerase is one of the hallmarks of human cancer. Telomerase is important for maintaining the integrity of the ends of chromosomes, which are called telomeres. A growing number of human disease syndromes are associated with organ failure caused by mutations in telomerase (hTERT or hTR). Mutations in telomerase lead to telomere shortening by decreasing the stability of the telomerase complex, reducing its accumulation,...
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Prediction of the fatigue lifetime of PUR structural elements using a combined experimental-numerical approach
PublicationThis paper presents a method for estimating the fatigue life of polyurethane elastomeric components. A rubber replacement - polyurethane of hardness 80ShA commonly used in vibration damping systems, for example, in motor vehicle suspensions, was used for the study. A metal-rubber bushing component was selected for analysis, and numerical analysis was carried out along with a fatigue model proposal based on a modification of the...
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Temperature and potential-dependent structural changes in Pt cathode electrocatalyst viewed by in situ XAFS
PublicationW pracy przedstawiono wyniki badań widm absorpcji promieniowania rentgenowskiego nano-platyny używanej jako katalizator w katodach polimerowych ogniw paliwowych (PEM FC). Badania XAFS realizowane były w warunkach pracy ogniwa paliwowego. Wysokiej jakości widma, uzyskane za pomocą specjalnie przygotowanej do pomiarów XAFS in situ komórki FC, umożliwiły przeprowadzenie zaawansowanej analizy obrazującej zmiany w lokalnej strukturze...
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Mg2+ Doping Effects on the Structural and Dielectric Properties of CaCu3Ti4O12 Ceramics Obtained by Mechanochemical Synthesis
PublicationIn this study, ceramic CaCu3Ti4O12 (CCTO) and CaCu3−xMgxTi4O12 solid solutions in which 0.1 ≤ x ≤ 0.5 were prepared by the mechanochemical method, realized by a high‐energy ball milling technique. The effects of the Mg2+ ion concentration and sintering time on the dielectric response in the prepared ceramics were investigated and discussed. It was demonstrated that, by the use of a sufficiently high energy of mechanochemical treatment,...
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Structural and Thermo-Mechanical Properties of Poly(ε-caprolactone) Modified by Various Peroxide Initiators
PublicationThe modification of poly(ε-caprolactone) (PCL) was successfully conducted during reactive processing in the presence of dicumyl peroxide (DCP) or di-(2-tert-butyl-peroxyisopropyl)-benzene (BIB). The peroxide initiators were applied in the various amounts of 0.5 or 1.0 pbw (part by weight) into the PCL matrix. The effects of the initiator type and its concentration on the structure and mechanical and thermal properties of PCL were...
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Structural Reliability Assessment Of Corroded Tanker Ship Based On Experimentally Estimated Ultimate Strength
PublicationThis work deals with the reliability assessment of a tanker ship hull structure subjected to a vertical bending moment and corrosion degradation. The progressive collapse and ultimate load carrying capacity are estimated based on experimentally tested scaled box-shaped-specimens. The translation of the strength estimate of the scaled specimen to the real tanker ship hull structure is performed based on the dimensional theory developing...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublicationTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublicationTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
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Torsional buckling and post-buckling of columns made of aluminium alloy
PublicationThe paper concerns torsional buckling and the initial post-buckling of axially compressed thin-walled aluminium alloy columns with bisymmetrical cross-section. It is assumed that the column material behaviour is described by the Ramberg–Osgood constitutive equation in non-linear elastic range. The stationary total energy principle is used to derive the governing non-linear differential equation. An approximate solution of the equation...
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Enterprise Modelling and Information Systems Architectures-An International Journal
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International Journal of Business Performance and Supply Chain Modelling
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Advances in modelling and analysis. A, general mathematical and computer tools
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Modal Adjustment of Rayleigh Based Structural Damping and Coordinate-Partitioning Algorithm Dedicated to Frictionless Contact Constraints between Multibody System and Structure Modelled with Finite Elements
PublicationThe paper presents a dedicated numerical algorithm. The algorithm is advantageous during investigations of the dynamics of a hybrid multibody / finite-elements system. We focus our attention on interactions resulting from mechanical contact. Pointwise contact connects a vertex of the multibody structure and a surface of the elastic reference body. Instead of a positive value of the relative penetration factor, constraint equations...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Chapter 1. Modelling of temperature field of cylindrical pool boiling heating section
PublicationPoddano analizie fundamentalny problem określania temperatury powierzchni, na której zachodzi wrzenie. Rozpatrzono dwa przypadki ogrzewania sekcji: z zastosowaniem grzejnika patronowego oraz użyciem sekcji jako elementu oporowego. Sformułowano i rozwiązano zagadnienia brzegowe 1D, 2D ORAZ 3D. Przedstawiono wyniki obliczeń numerycznych z zastosowaniem MES.
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Brain perfusion imaging with the use of parametric modelling basing on DSC-MRI data
PublicationW pracy do estymacji parametrów perfuzji mózgu: przepływu krwi mózgowej (cerebral blood flow, CBF), objętości krwi mózgowej (cerebral blood volume, CBV) oraz średniego czasu przejścia (mean transit time, MTT) wykorzystano pomiary DSC-MRI (Dynamic Susceptibility Contrast Magnetic Resonance Imaging). W modelowaniu danych MRI zastoswoano model trzykompartmentowy. Przedstawiono i porównano dwa podejścia do identyfikacji modelu różniące...
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Modelling of wave propagation in spatial frame elements - numerical simulations and experimental works
PublicationW pracy porównano rozwiązania propagacji fal sprężystych w ośrodku typu belka Timoszenki, uzyskane na drodze eksperymentalnej i numerycznej. Do obliczeń numerycznych wykorzystano wielowęzłowe spektralne elementy skończone klasy C0.Omówiono algorytm całkowania po czasie i sformułowano wnioski dotyczące liczby węzłów na długość fali.
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Mathematical Modelling of a Seismic Isolation System to Protect Structures during Damaging Earthquakes
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Institutional Settings and their Impact on the IPO Activity: An Exploratory Study Based on Qualitative Modelling
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Selection of the most adequate trip-modelling tool for integrated transport planning system
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Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones
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Fractional Variable-Order Derivative and Difference Operators and Their Applications to Dynamical Systems Modelling
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Population Pharmacokinetic Modelling of Filgrastim in Healthy Adults following Intravenous and Subcutaneous Administrations
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Numerical modelling of asymetric double-layer Al-Cu plate rolling process
PublicationNiekorzystnym zjawiskiem towarzyszącym procesom walcowania płaskich wyrobów bimetalowych jest krzywizna pasma na wyjściu z kotliny walcowniczej wynikająca z nierównomierności odkształcenia warstw bimetalowej blachy. Możliwość szybkiego i łatwego przeciwdziałania temu zjawisku daje wprowadzenie asymetrii prędkości bądź średnic walców roboczych. W przedstawionym artykule zaprezentowano badania komputerowe procesu walcowania blach...
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Modelling the optimal delivery of spare parts to vessels: Comparison of three different scenarios
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Design, modelling and analysis of a new type of piezoelectric motor. Multicell piezoelectric motor
PublicationThis paper describes a new type of piezoelectric motor. The results, obtained in the field of piezoelectric motors, have pointed out that these motors have potentially high possibilities in the future special applications. The research work presents the design, simulations and parameters of the piezoelectric motor with three rotation-mode actuators. The motor is characterized by a high power, relative high speed and torque. The...
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Modelling of Curvature of the Railway Track Geometrical Layout Using Particle Swarm Optimization
PublicationA method of railway track geometrical layout design, based on application of cubic C-Bezier curves for describing the layout curvature is presented in the article. The control points of a cubic C-Bezier curve are obtained in an optimization process carried out using Particle Swarm Optimization algorithm. The optimization criteria are based on the evaluation of the dynamic interactions and satisfaction of geometrical design requirements.
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Modelling of the Baumann turbine stage operation Part II. Free and kinetic vibrations
PublicationIn this paper has been presented a methodology of validation a novel mathematical model dedicated to evaluation and prediction of material degradation and demage of steam turbine elements such as blades, valves and pipes due to three mechanisms: stress-corosion, high-temperature creep and low-cyclic fatigue. The validation concept is based on an experimental setup manufactured in the Laboratory of Faculty of Mechanical and Power...
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Effects of subfilter velocity modelling on dispersed phase in LES of heated channel flow
PublicationA non-isothermal turbulent flow with the dispersed phase is modelled using the Large Eddy Simulation (LES) approach for fluid, one-way coupled with the equations of point-particle evolution. The channel is heated at both walls and isoflux boundary conditions are applied for fluid. Particle velocity and thermal statistics are computed. Of particular interest are the r.m.s. profiles and the probability density function of particle...
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Guided wave propagation in structures. Modelling, experimental studies and application to damage detection
PublicationCelem niniejszej pracy są eksperymentalne i numeryczne analizy propagacji prowadzonych fal sprężystych w stalowych konstrukcjach prętowych, belkowych, ramowych, tarczowych i płytowych. W szczególności praca poświęcona jest: (a) modelowaniu propagacji fal z uwzględnieniem zjawiska dyspersji; (b) budowie modeli obliczeniowych w formalizmie metody elementów spektralnych; (c) eksperymentalnej weryfikacji zaproponowanych modeli; (d)...
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On modelling and non-linear elasto-plastic analysis of thin shells with deformable junctions
PublicationThe undeformed base surface of the irregular thin shell is modelled by the union of a finite number of regular smooth surface elements joined together along spatial curvilinear surface edges. The equilibrium conditions are formulated by postulating an appropriate form of the principle of virtual work, where also deformability of shell junctions is taken into account. The PVW is then discretised by C1 finite elements and the incremental-iterative...
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The Application of Polyethersulfone Ultrafiltration Membranes for Separation of Car Wash Wastewaters: Experiments and Modelling
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Dynamic stability and spatial heterogeneity in the indyvidual-based modelling of a Lotka-Volterra gas.
PublicationPrzedstawiono wyniki symulacji systemu drapieżnik-ofiara. Dynamika populacji jest opisana oddziaływaniami typu Lotki Volterry ala uzyskane efekty przestrzenne różnia się od rozwiązań równań Lotki Voltery. Do analizy wyników symulacji uzyto miary entropii i korelacji. Entropia oscyluje w rytmie zgodnym z całą populacją, zaś średnie wartości korelacji skrosnej są zależne od rozmiarów okna obserwacji.
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Molecular modelling of membrane activity of amphotericin B, a polyene macrolide antifungal antibiotic
PublicationPraca dotyczy różnego typu modelowań molekularnych cząsteczki przeciwgrzybowego antybiotyku (amfoterycyny B). Praca przeglądowa obejmuje opis badań nad właściwościami molekularnymi samej cząsteczki antybiotyku, jej oddziaływań z powierzchnią błony oraz struktur kanałowych jakie tworzą cząsteczki amfoterycyny wewnątrz błony lipidowej.