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Wyniki wyszukiwania dla: VARIABLE-FIDELITY MODELING
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Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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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
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublikacjaPraca 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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The effective elastic properties of human trabecular bone may be approximated using micro-finite element analyses of embedded volume elements.
PublikacjaBoundary conditions (BCs) and sample size affect the measured elastic properties of cancellous bone. Samples too small to be representative appear stiffer under kinematic uniform BCs (KUBCs) than under periodicity-compatible mixed uniform BCs (PMUBCs). To avoid those effects, we propose to determine the effective properties of trabecular bone using an embedded configuration. Cubic samples of various sizes (2.63, 5.29, 7.96, 10.58...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublikacjaThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-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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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene 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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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
PublikacjaIn 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
PublikacjaWe 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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Young’s modulus distribution in the FEM models of bone tissue
PublikacjaThis paper presents how differences of Young’s modulus in adjacent finite elements typical for organic materials such as bone tissue, influence stress calculating. Emphasizing high computational cost of variable Young’s modulus in parts of the model, where the number of finite elements has been raised, the authors wants to prove that new model of finite element which has variable Young’s modulus in its volume needs to be created....
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Computationally Efficient Multi-Objective Optimization of and Experimental Validation of Yagi-Uda Antenna
PublikacjaIn this paper, computationally efficient multi-objective optimization of antenna structures is discussed. As a design case, we consider a multi-parameter planar Yagi-Uda antenna structure, featuring a driven element, three directors, and a feeding structure. Direct optimization of the high-fidelity electromagnetic (EM) antenna model is prohibitive in computational terms. Instead, our design methodology exploits response surface...
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TECHNIKI CAD W INŻYNIERII ELEKTRYCZNEJ - WYBRANE ZAGADNIENIA
PublikacjaW 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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Linear Micropolar Elasticity Analysis of Stresses in Bones Under Static Loads
PublikacjaWe discuss the finite element modeling of porous materials such as bones using the linear micropolar elasticity. In order to solve static boundary-value problems, we developed new finite elements, which capture the micropolar behavior of the material. Developed elements were implemented in the commercial software ABAQUS. The modeling of a femur bone with and without implant under various stages of healing is discussed in details
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Quantum superadditivity in linear optics networks: Sending bits via multiple-access Gaussian channels
PublikacjaSuperadditivity effects of communication capacities are known in the case of discrete variable quantum channels. We describe the continuous variable analog of one of these effects in the framework of Gaussian multiple access channels (MACs). Classically, superadditivity-type effects are strongly restricted: For example, adding resources to one sender is never advantageous to other senders in sending their respective information...
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Analysis of possible application of high-temperature nuclear reactors to contemporary large-output steam power plants on ships
PublikacjaThis paper is aimed at analysis of possible application of helium to cooling high-temperature nuclear reactor to be used for generating steam in contemporary ship steam-turbine power plants of a large output with taking into account in particular variable operational parameters. In the first part of the paper types of contemporary ship power plants are presented. Features of today applied PWR reactors and proposed HTR reactors...
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Interaction Between Storm Water Conduit Flow and Overland Flow for Numerical Modelling of Urban Area Inundation
PublikacjaNowadays 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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Recent advances in 3D bioprinted tumor models for personalized medicine
PublikacjaCancerous 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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Experimental study of the post tensioned prestressed concrete corbels
PublikacjaThe results of experimental investigation of 6 symmetrical double prestressed corbels of variable shear span to depth ratio and variable location of prestressing bars are presented in the paper. The post ten- sioned corbels were prestressed with Macalloy 1030 bars of 25 mm in diameter. The results of the tests were compared with the cracking and load carrying capacity of corbels reinforced with passive reinforce- ment. As a result...
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Port-based approach to distributed transfer function method
PublikacjaIn 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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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublikacjaThis 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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Hazards of a flooding event in the city of Gdansk and possible forms of preventing the phenomenon – case study
PublikacjaThe 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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Uproszone modelowanie sieci dystrybucyjnej na potrzeby analiz przyłączeniowych
PublikacjaW 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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Homoclinic orbits for an almost periodically forced singular Newtonian system in R^3
Publikacja. This work uses a variational approach to establish the existence of at least two homoclinic solutions for a family of singular Newtonian systems in R^3 which are subjected to almost periodic forcing in time variable
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Problemy modelowania liczby podróży generowanych i absorbowanych na przykładzie Gdańska
PublikacjaJedną 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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Effect of tube bundle arrangement on performance of shell-and-tube latent heat storage system
PublikacjaThis work presents the results of experimental investigation on charging and discharging of latent heat storage systems (LHSS) in the form of shell-and-tube heat exchangers with a variable arrays of the tube bundles. The tests included two tube arrangements – in-line and triangular (staggered), a variable number of tubes in a bundle, two pitch ratios, and different tube positions in a bundle. Three commercial products (LTP56, RT54HC,...
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On Adaptive Spectrum Estimation of Multivariate Autoregressive Locally Stationary Processes
PublikacjaAutoregressive modeling is a widespread parametricspectrum estimation method. It is well known that, in the caseof stationary processes with unknown order, its accuracy canbe improved by averaging models of different complexity usingsuitably chosen weights. The paper proposes an extension of thistechnique to the case of multivariate locally stationary processes.The proposed solution is based on local autoregressive...
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Bounded solutions of odd nonautonomous ODE
PublikacjaBorsuk-Ulam type argument is used in order to prove exstence of nontrivial bounded solutions to some nonautonomous differential euations which are odd with respect to the spatial variable. A Poincare compactification trick is also applied.
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Workers, Firms and Task Heterogeneity in International Trade Analysis: An Example of Wage Effects of Trade Within GVC.
PublikacjaObjective: The main aim of this article is to present how the heterogeneity of workers, firms, and tasks can be incorporated into empirical international trade analysis. In particular, we provide an empirical example in which we aim to quantify the reliance on foreign value added (FVA) within Global Value Chains (GVC) on wages. Research Design & Methods: We estimate a Mincerian wage model augmented with a measure of foreign value...
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Simulations of freshwater lens recharge and salt/freshwater interfaces using the HYDRUS and SWI2 packages for MODFLOW
PublikacjaThe paper presents an evaluation of the combined use of the HYDRUS and SWI2 packages for MODFLOW as a potential tool for modeling recharge in coastal aquife rs subject to saltwater intrusion. The HYDRUS package for MODFLOW solves numerically the one-dimensional form of the Richards equation describing water flow in variably- saturated media. The code computes groundwater recharge to or...
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Effect of Tube Bundle Arrangement on the Performance of PCM Heat Storage Units
PublikacjaThe results of comprehensive study on charging and discharging of latent heat storage systems (LHSS) are presented. The multi tube shell-and-tube unit with a variable layouts of the tube bundles are examined. Two tube arrangements – in-line and staggered are tested. A variable number of tubes and different tube positions in a bundle are investigated. Moreover, two pitch ratios are studied. Three commercially available substances...
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Taq DNA polymerase fused with DNA binding protein with increased resistance to inhibitors from clinical samples
PublikacjaNowadays PCR method is commonly used in molecular diagnostic. However, in many cases PCR is limited, by the presence of inhibitory substances in biological, soil or food samples Efficiency and fidelity of amplification is strongly connected with DNA polymerase and reaction conditions. To meet the requirements of modern diagnostic methods it is essential to seeking for new DNA polymerases with better properties useful in these field....
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CAUSALITY IN MODELS OF THERMAL PROCESSES IN SHIP ENGINE ROOMS WITH THE USE OF BOND GRAPH (BG) METHOD
PublikacjaWith 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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Computationally efficient two-objective optimization of compact microwave couplers through corrected domain patching
PublikacjaFinding an acceptable compromise between various objectives is a necessity in the design of contemporary microwave components and circuits. A primary reason is that most objectives are at least partially conflicting. For compact microwave structures, the design trade-offs are normally related to the circuit size and its electrical performance. In order to obtain comprehensive information about the best possible trade-offs, multi-objective...
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Computer animation system based on rough sets and fuzzy logic
PublikacjaA fuzzy logic inference system was created, based on the analysis of animated motion features. The objective of the system is to facilitate the creation of high quality animation by analyzing personalized styles contained in numerous animations. Sequences portraying a virtual character acting with a differentiating personalized style (natural or exaggerated) and various levels of fluidity were prepared and subjectively evaluated....
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Probabilistic sensitivity of limit states of structures. The Monte Carlo simulation
PublikacjaDesign sensitivity deals with the variation of structural response, implicitly dependent on the design variables of the problem. An attempt is made to implement probabilistic notation in engineering sensitivity analysis. The procedure to implement the sensitivity of a structural limit state to a given basic variable is described in the paper - its main idea, depicted by a flowchart and numerical examples of engineering analysis....
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Stereo image visualization for a VISROBOT system
PublikacjaThe article describes a novel approach to robotic vision in mobile robot systems. The system implements a Visrobot system which implements a generic idea of using mobile robots for exploring an indoor environment. The task of such a robot is to visualize a stereo image properly for an operator. The system uses different stereo baseline values. Variable baseline can result in increasing depth resolution for distant objects. We assume...
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On analytical solution of stationary two dimensional boundary problem of natural convection
PublikacjaApproximate analytical solution of two dimensional problem for sta- tionary Navier-Stokes, continuity and Fourier-Kirchho equations describ- ing free convective heat transfer from isothermal surface of half innite vertical plate is presented. The problem formulation is based on the typ- ical for natural convection assumptions: the uid noncompressibility and Boussinesq approximation. We also assume that orthogonal to the plate component...
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An Empirical System Loss Model for Body Area Networks in a Passenger Ferry Environment
PublikacjaThis paper presents a general empirical system loss model for estimating propagation loss in Body Area Networks in off-body communications at 2.45 GHz in a passenger ferry environment. The model is based on measurements, which were carried out in dynamic scenarios in the discotheque passenger ferry environment. The model consists of three components: mean system loss, attenuation resulting from the variable antenna position on...
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An Empirical System Loss Model for Body Area Networks in a Passenger Ferry Environment
PublikacjaThis paper presents a general empirical system loss model for estimating propagation loss in Body Area Networks in off-body communications at 2.45 GHz in a passenger ferry environment. The model is based on measurements, which were carried out in dynamic scenarios in the discotheque passenger ferry environment. The model consists of three components: mean system loss, attenuation resulting from the variable antenna position on...
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Infedeltà nel trasferimento delle collocazioni nella traduzione dei romanzi di Michel Houellebecq dal francese all’italiano
PublikacjaBuilding on my PhD project, this paper explores fidelity challenges in the transfer of verb-nominal collocations (VNC) in the Italian translations of seven of Michel Houellebecq’s novels. I examine various kinds of infidelity, such as omissions, errors, incongruence in constituent transmission, incoherence in recurrent VNC transmission, and infidelity at the level of phraseological coverage. The accurate transfer...
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A commonly-accessible toolchain for live streaming music events with higher-order ambisonic audio and 4k 360 vision
PublikacjaAn immersive live stream is especially interesting in the ongoing development of telepresence tools, especially in the virtual reality (VR) or mixed reality (MR) domain. This paper explores the remote and immersive way of enabling telepresence for the audience to high-fidelity music performance using freely-available and easily-accessible tools. A functional VR live-streaming toolchain, comprising 360 vision and higher-order ambisonic...