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Search results for: NONINTEGER ORDER MODELING
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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A hypothesis for GPCR activation
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Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublicationWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublicationPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Heavy Duty Vehicle Fuel Consumption Modelling Based on Exploitation Data by Using Artificial Neural Networks
PublicationOne of the ways to improve the fuel economy of heavy duty trucks is to operate the combustion engine in its most efficient operating points. To do that, a mathematical model of the engine is required, which shows the relations between engine speed, torque and fuel consumption in transient states. In this paper, easy accessible exploitation data collected via CAN bus of the heavy duty truck were used to obtain a model of a diesel...
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A novel hybrid adaptive framework for support vector machine-based reliability analysis: A comparative study
PublicationThis study presents an innovative hybrid Adaptive Support Vector Machine - Monte Carlo Simulation (ASVM-MCS) framework for reliability analysis in complex engineering structures. These structures often involve highly nonlinear implicit functions, making traditional gradient-based first or second order reliability algorithms and Monte Carlo Simulation (MCS) time-consuming. The application of surrogate models has proven effective...
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Variable Data Structures and Customized Deep Learning Surrogates for Computationally Efficient and Reliable Characterization of Buried Objects
PublicationIn this study, in order to characterize the buried object via deep-learning-based surrogate modeling approach, 3-D full-wave electromagnetic simulations of a GPR model has been used. The task is to predict simultaneously and independent of each characteristic parameters of a buried object of several radii at different positions (depth and lateral position) in various dispersive subsurface media. This study has analyzed variable...
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Szybka identyfikacja harmonicznych na podstawie oszczędnego próbkowania
PublicationW pracy przedstawiono implementację szybkiego algorytmu rekonstrukcji sygnału, opartego na teorii oszczędnego próbkowania, który może wykrywać harmoniczne w sygnale wejściowym. Zagadnienie rekonstrukcji sygnału jest problemem optymalizacyjnym rozwiązywanym za pomocą algorytmu programowania liniowego. Dodatkowo, aby przyspieszyć zbieżność rozwiązania zastosowano w rzadkiej dziedzinie sygnału filtr typu K-rank-order. Przeprowadzona...
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TECHNIKI CAD W INŻYNIERII ELEKTRYCZNEJ - WYBRANE ZAGADNIENIA
PublicationW pracy przedstawiono różne techniki CAD (ang. Computer Aided Design) wykorzystywane w inżynierii elektrycznej dla potrzeb komputerowego modelowania 3D przetworników elektromechanicznych. Wirtualne modele 3D różnych urządzeń są użyteczne nie tylko przy opracowywaniu dokumentacji technicznej ale są także wykorzystywane w obliczeniach inżynierskich:...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublicationCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Design and distribution of air nozzles in the biomass boiler assembly
PublicationDue to energy crisis as well as increasing pollution of the environment, renewable energy sources usage increases all over the world. These facts encouraged authors to start research over developing a uniform biomass boiler calculation model. This paper presents a design of biomass boiler assembly created for ORC (Organic Rankine Cycle) unit since these systems could achieve strong position in energy industry....
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Flow Process Models for Pipeline Diagnosis
PublicationThis chapter examines the problem of modeling and parameterization of the transmission pipeline flow process. First, the base model for discrete time is presented, which is a reference for other developed models. Then, the diagonal approximation (AMDA) method is proposed, in which the tridiagonal sub-matrices of the recombination matrix are approximated by their diagonal counterparts, which allows for a simple determination of...
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Comparison of state feedback and PID control of pressurizer water level in nuclear power plant
PublicationThe pressurizer water level control system in nuclear power plant with pressurized water reactor (PWR) is responsible for coolant mass balance. The main control goal is to stabilize the water level at a reference value and to suppress the effect of time-varying disturbances (e.g. coolant leakage in primary circuit pipeline system). In the process of PWR power plant operation incorrect water level may disturb pressure control or...
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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...
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Interaction Between Storm Water Conduit Flow and Overland Flow for Numerical Modelling of Urban Area Inundation
PublicationNowadays we can observe increasing frequency of inundations in cities. This makes accurate predicting of inundations more important than ever. Numerical modeling of this issue requires complex approach with simultaneous calculations of pipe flow and surface flow. In this paper, after a short review of known methods used for solving pipe and surface flow, we will try to answer the question if presented methods would be sufficiently...
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The publication of the European Commission's guidelines in an official language of a new Member State as a condition for their application.Case comment to the order of the Polish Supreme Court of 3 September 2009 (Ref. No. III SK 16/09) to refer a preliminary question to the Court of Justice of the European Union (C-410/99 Polska Telefonia Cyfrowa sp. z o.o. v Prezes Urzędu Komunikacji Elektronicznej)
PublicationThe case comment concentrates on two issues. In the first place, it contains an analysis of the legal character of the European Commission Guidelines on market analysis and the assessment of significant market power under the Community regulatory framework for electronic communications networks and services. Secondly, it analyses the consequences of the lack of publication of those Guidelines in Polishlanguage in the Official Journal...
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Recent advances in 3D bioprinted tumor models for personalized medicine
PublicationCancerous tumors are among the most fatal diseases worldwide, claiming nearly 10 million lives in 2020. Due to their complex and dynamic nature, modeling tumors accurately is a challenging task. Current models suffer from inadequate translation between in vitro and in vivo results, primarily due to the isotropic nature of tumors and their microenvironment's relationship. To address these limitations, hydrogel-based 3D bioprinting...
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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublicationThis paper presents a new approach for variability analysis of microwave devices with a high dimension of uncertain parameters. The proposed technique is based on modeling an approximation of system by its poles and residues using several modeling methods, including ordinary kriging, Adaptive Polynomial Chaos (APCE), and Support Vector Machine Regression (SVM). The computational cost is compared with the traditional Monte-Carlo...
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Port-based approach to distributed transfer function method
PublicationIn the paper there is presented an uniform, port-based approach to modeling of both lumped and distributed parameter systems. Port-based model of distributed system has been defined by application of distributed transfer function method (DTFM). The approach proposed combines versatility of port - based modeling and accuracy of distributed transfer function method. It enables to formulate appropriate input data for computer analysis...
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Uproszone modelowanie sieci dystrybucyjnej na potrzeby analiz przyłączeniowych
PublicationW artykule przedstawiono rozważania na temat sposobu modelowania sieci średniego (SN) i niskiego (nn) napięcia na potrzeby wykonywania analiz przyłączeniowych przez operatorów sieci dystrybucyjnej. Przeprowadzono dyskusję na temat możliwych do wykonania uproszczeń w modelowaniu sieci, które są do zaakceptowania z punktu widzenia uzyskiwanego wyniku końcowego. Głównym elementem wymuszającym uproszenia w modelowaniu jest środowisko...
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Combining Road Network Data from OpenStreetMap with an Authoritative Database
PublicationComputer modeling of road networks requires detailed and up-to-date dataset. This paper proposes a method of combining authoritative databases with OpenStreetMap (OSM) system. The complete route is established by finding paths in the graph constructed from partial data obtained from OSM. In order to correlate data from both sources, a method of coordinate conversion is proposed. The algorithm queries road data from OSM and provides...
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Multi-Fidelity Local Surrogate Model for Computationally Efficient Microwave Component Design Optimization
PublicationIn order to minimize the number of evaluations of high-fidelity (“fine”) model in the optimization process, to increase the optimization speed, and to improve optimal solution accuracy, a robust and computational-efficient multi-fidelity local surrogate-model optimization method is proposed. Based on the principle of response surface approximation, the proposed method exploits the multi-fidelity coarse models and polynomial interpolation...
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Hazards of a flooding event in the city of Gdansk and possible forms of preventing the phenomenon – case study
PublicationThe main objective is to examine the urban flood hazard in the city of Gdansk and to determine the possibilities of preventing this phenomenon. Hydrological and hydraulic modeling was used for the case study analysis of urban flood in Strzyża basin, applying the HEC-HMS and HEC-RAS systems. The result of modeling with the assumption of torrential rainfall with a duration of t = 1 h (from 35 to 58 mm) is the probability of pluvial...
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Problemy modelowania liczby podróży generowanych i absorbowanych na przykładzie Gdańska
PublicationJedną z podstawowych danych niezbędnych do planowania elementów systemu transportowego jest informacja o liczbie podróży odbywanych na analizowanym obszarze. Dane te uzyskiwane są najczęściej za pomocą symulacyjnych modeli transportowych. Jednym z istotnych elementów i pierwszym etapem najczęściej stosowanego, klasycznego modelu czterostopniowego jest modelowanie liczby podróży generowanych i absorbowanych, podczas którego to...
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Opportunities and challenges for exploiting drones in agile manufacturing systems
PublicationDrones have become an advanced supply chain implementation instrument, especially in connecting warehouses to outlet points or even individual customers. However, their potential application in an intra-logistics framework has not been studied, let alone explored so far. Modeling and simulations in virtual environments can help explore and evaluate the opportunities for practical and profitable applications of drones in manufacturing...
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The Effect of Online Reviews on Consumer-Based Brand Equity: Case-Study of the Polish Restaurant Sector
PublicationPurpose: This paper focuses on the effects of positive and negative online reviews (eWOM) on the metrics of consumer-based brand equity (CBBE) in the context of the Polish restaurant sector. Methodology: The dedicated online survey was completed by 777 consumers, which we then analyzed with structural equation modeling. Each catering outlet was to allow to order meals online. We used descriptive analysis, confirmatory factor analysis,...
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Numerical Solution of the Two-Dimensional Richards Equation Using Alternate Splitting Methods for Dimensional Decomposition
PublicationResearch on seepage flow in the vadose zone has largely been driven by engineering and environmental problems affecting many fields of geotechnics, hydrology, and agricultural science. Mathematical modeling of the subsurface flow under unsaturated conditions is an essential part of water resource management and planning. In order to determine such subsurface flow, the two-dimensional (2D) Richards equation can be used. However,...
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On ship roll resonance frequency
PublicationThe paper deals with the problem of modeling of rolling motion under a variety of excitation parameters. Special emphasis is put on the analysis and prediction of the frequency of the resonant mode of rolling, since it is often an essential issue in terms of motion of a ship related to her safety against capsizing or excessive amplitudes of roll. The research is performed for both free rolling and excited rolling and it is based...
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A Low-Profile 3-D Printable Metastructure for Performance Improvement of Aperture Antennas
PublicationIn order to increase the radiation performance of aperture-type antennas, this paper demonstrates a low-profile, planar, single-layer, three-dimensional (3-D) printable metastructure. The proposed hybridized metastructure is highly transparent as it is made out of novel hybrid meta-atoms having transmission coefficient magnitudes greater than -0.72 dB and fully complies with the near-field phase transformation principle. The hybridized...
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CAUSALITY IN MODELS OF THERMAL PROCESSES IN SHIP ENGINE ROOMS WITH THE USE OF BOND GRAPH (BG) METHOD
PublicationWith a single approach to modeling elements of different physical nature, the method of Bond Graph (BG) is particularly well suited for modeling energy systems consisting of mechanical, thermal, electrical and hydraulic elements that operate in the power system engine room. The paper refers to the earlier presented new concept of thermal process modeling using the BG method. The authors own suggestions for determining causality...
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Modeling of flow phenomena on the mould plastic interface associated withpolymer injection. Trends Production Technol.**2002 Bd 3 s. 122-137, 11 rys Proceedings of the International Colloquium on Production Science. Gdańsk, April 15th 2002. Ed. D. Spaht. Modelowanie zjawisk zachodzących podczas wtrysku w strefie tworzywo-forma.
PublicationPodczas wtrysku występują w warstwie tworzywa przy ściance formy zjawiska,które są źródłem wad. Opisano powyższe zjawiska oraz zaprezentowano model zachowania się tworzywa w strefie przyściennej z wykorzystaniem symulacji komputerowej procesu wtrysku. Symulację wykonano na komputerach CI TASK przyuzyciu programu FIDAP. Ponadto przedstawiono wyniki badań doświadczalnych w postaci fotografii i profilogramów powierzchni, które...
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Virtual designs and reconstructions of amber works: Amber craftsman simulator
PublicationThis paper presents the concept of visualization of amber works in a virtual reality cave. It describes problems encountered during the acquisition, modeling and rendering of geometrical objects distinguished by heterogeneous transparency.
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Multi-Objective Genetic Algorithm (MOGA) As a Feature Selecting Strategy in the Development of Ionic Liquids’ Quantitative Toxicity–Toxicity Relationship Models
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Isomerization and Decomposition of 2-Methylfuran with External Forces
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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A Maximum-Likelihood Approach to Force-Field Calibration
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Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
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Evaluation of Eucalyptus leaves as an adsorbent for decolorization of Methyl Violet (2B) dye in contaminated waters: Thermodynamic and Kinetics model
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Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Role of Oligosaccharide Chain Polarity in Protein–Glycosaminoglycan Interactions
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Chirality Measures of α-Amino Acids
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...