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Wyniki wyszukiwania dla: THEORY AND MODELING
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Low-Cost Modeling of Microwave Components by Means of Two-Stage Inverse/Forward Surrogates and Domain Confinement
PublikacjaFull-wave electromagnetic (EM) analysis is one of the most important tools in the design of modern microwave components and systems. EM simulation permits reliable evaluation of circuits at the presence of cross-coupling effects or substrate anisotropy, as well as for accounting for interactions with the immediate environment. However, repetitive analyses required by EM-driven procedures, such as parametric optimization or statistical...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 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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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Dynamic analysis of the impact of the wind spectrum according to the theory of Davenport for lightweight structures of the roof in sports hall Czyzyna in Cracow.
PublikacjaThe main aim of this analysis is to characterize numerical simulations connected with modeling dynamic influence of wind on the lightweight structures of the roof in sports hall – “Czyżyna”. This hall is built in Cracow. The article also involves the proposals of the solutions connected with dynamic influence of the wind – Davenport’s method has been used. These proposals have not been taken into consideration at the detailed engineering...
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Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation
PublikacjaThe 21st century has already brought us a plethora of new threats related to viruses that emerge in humans after zoonotic transmission or drastically change their geographic distribution or prevalence. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first spotted at the end of 2019 to rapidly spread in southwest Asia and later cause a global pandemic, which paralyzes the world since then. We have designed novel...
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Temperature influences on shear stability of a nanosize plate with piezoelectricity effect
PublikacjaPurpose The purpose of this paper is to predict the mechanical behavior of a piezoelectric nanoplate under shear stability by taking electric voltage into account in thermal environment. Design/methodology/approach Simplified first-order shear deformation theory has been used as a displacement field. Modified couple stress theory has been applied for considering small-size effects. An analytical solution has been taken into account...
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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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Rapid Yield Estimation and Optimization of Microwave Structures Exploiting Feature-Based Statistical Analysis
PublikacjaIn this paper, we propose a simple, yet reliable methodology to expediteyield estimation and optimization of microwave structures. In our approach,the analysis of the entire response of the structure at hand (e.g., $S$-parameters asa function of frequency) is replaced by response surface modeling of suitablyselected feature points. On the one hand, this is sufficient to determinewhether a design satisfies given performance specifications....
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On-line Search in Two-Dimensional Environment
PublikacjaWe consider the following on-line pursuit-evasion problem. A team of mobile agents called searchers starts at an arbitrary node of an unknown network. Their goal is to execute a search strategy that guarantees capturing a fast and invisible intruder regardless of its movements using as few searchers as possible. We require that the strategy is connected and monotone, that is, at each point of the execution the part of the graph...
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Electro-thermal buckling of elastically supported double-layered piezoelectric nanoplates affected by an external electric voltage
PublikacjaPurpose Thermal buckling of double-layered piezoelectric nanoplates has been analyzed by applying an external electric voltage on the nanoplates. The paper aims to discuss this issue. Design/methodology/approach Double-layered nanoplates are connected to each other by considering linear van der Waals forces. Nanoplates are placed on a polymer matrix. A comprehensive thermal stress function is used for investigating thermal buckling....
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublikacjaPartition 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...
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MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublikacjaIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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The Design of Cavity Resonators and Microwave Filters Applying Shape Deformation Techniques
PublikacjaThis article introduces shape deformation as a new approach to the computer-aided design (CAD) of high-frequency components. We show that geometry deformation opens up new design possibilities and offers additional degrees of freedom in the 3-D modeling of microwave structures. Such design flexibility is highly desirable if the full potential of additive manufacturing (AM) is to be exploited in the fabrication of RF and microwave...
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Globalized Parametric Optimization of Microwave Passive Components Using Simplex-Based Surrogates
PublikacjaOptimization-based parameter adjustment involving full-wave electromagnetic (EM) simulation models is a crucial stage of present-day microwave design process. In fact, rigorous optimization is the only reliable mean permitting to simultaneously handle multiple geometry/material parameters, objectives, and constraints. Unfortunately, EM-driven design is a computationally intensive endeavor. While local tuning is usually manageable,...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Low-Cost Design Optimization of Microwave Passives Using Multi-Fidelity EM Simulations and Selective Broyden Updates
PublikacjaGeometry parameters of contemporary microwave passives have to be carefully tuned in the final stages of their design process to ensure the best possible performance. For reliability reasons, the tuning has to be to be carried out at the level of full-wave electromagnetic (EM) simulations. This is because traditional modeling methods are incapable of quantifying certain phenomena that may affect operation and performance of these...
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Crystallization kinetics study of dynamically vulcanized PA6/NBR/HNTs nanocomposites by nonisothermal differential scanning calorimetry
PublikacjaInvestigation of crystallization behavior and kinetics of thermoplastic elastomer nanocomposites was the subject of limited works because of complexities associated with semiexperimental modeling of such phenomenon in a system containing components having completely different behavior in the molten state. Nonisothermal crystallization kinetics of dynamically vulcanized PA6/NBR/HNTs thermoplastic elastomer nanocomposites was mathematically...