Filters
total: 148
filtered: 139
Search results for: COMPUTATIONAL TECHNIQUES
-
A GPU Solver for Sparse Generalized Eigenvalue Problems with Symmetric Complex-Valued Matrices Obtained Using Higher-Order FEM
PublicationThe paper discusses a fast implementation of the stabilized locally optimal block preconditioned conjugate gradient (sLOBPCG) method, using a hierarchical multilevel preconditioner to solve nonHermitian sparse generalized eigenvalue problems with large symmetric complex-valued matrices obtained using the higher-order finite-element method (FEM), applied to the analysis of a microwave resonator. The resonant frequencies of the low-order...
-
Reduced-Cost Microwave Modeling Using Constrained Domains and Dimensionality Reduction
PublicationDevelopment of modern microwave devices largely exploits full-wave electromagnetic (EM) simulations. Yet, simulation-driven design may be problematic due to the incurred CPU expenses. Addressing the high-cost issues stimulated the development of surrogate modeling methods. Among them, data-driven techniques seem to be the most widespread owing to their flexibility and accessibility. Nonetheless, applicability of approximation-based...
-
Cost-Efficient Surrogate Modeling of High-Frequency Structures Using Nested Kriging with Automated Adjustment of Model Domain Lateral Dimensions
PublicationSurrogate models are becoming popular tools of choice in mitigating issues related to the excessive cost of electromagnetic (EM)-driven design of high-frequency structures. Among available techniques, approximation modeling is by far the most popular due to its versatility. In particular, the surrogates are exclusively based on the sampled simulation data with no need to involve engineering insight or problem-specific knowledge....
-
Expedited Optimization of Passive Microwave Devices Using Gradient Search and Principal Directions
PublicationOver the recent years, utilization of numerical optimization techniques has become ubiquitous in the design of high-frequency systems, including microwave passive components. The primary reason is that the circuits become increasingly complex to meet ever growing performance demands concerning their electrical performance, additional functionalities, as well as miniaturization. Nonetheless, as reliable evaluation of microwave device...
-
Machine learning-based prediction of seismic limit-state capacity of steel moment-resisting frames considering soil-structure interaction
PublicationRegarding the unpredictable and complex nature of seismic excitations, there is a need for vulnerability assessment of newly constructed or existing structures. Predicting the seismic limit-state capacity of steel Moment-Resisting Frames (MRFs) can help designers to have a preliminary estimation and improve their views about the seismic performance of the designed structure. This study improved data-driven decision techniques in...
-
Reduced-Cost Two-Level Surrogate Antenna Modeling using Domain Confinement and Response Features
PublicationElectromagnetic (EM) simulation tools have become indispensable in the design of contemporary antennas. Still, the major setback of EM-driven design is the associated computational overhead. This is because a single full-wave simulation may take from dozens of seconds up to several hours, thus, the cost of solving design tasks that involve multiple EM analyses may turn unmanageable. This is where faster system representations (surrogates)...
-
Multi-objective design optimization of antenna structures using sequential domain patching with automated patch size deter-mination
PublicationIn this paper, a simple yet efficient and reliable technique for fully automated multi-objective design optimization of antenna structures using sequential domain patching (SDP) is discussed. The optimization procedure according to SDP is a two-step process: (i) obtaining the initial set of Pareto-optimal designs representing the best possible trade-offs between considered conflicting objectives, and (ii) Pareto set refinement...
-
Synteza i badania strukturalne związków kompleksowych miedzi(I) i rtęci(II) z wybranymi ligandami tioamidowymi
PublicationPrzedstawiona rozprawa doktorska poświęcona jest związkom tiokarbonylowym (wybranym tioamidom i tiomocznikom) oraz ich połączeniom kompleksowym z halogenkami miedzi(I) i rtęci(II). Istota i cel takich badań przedstawione są we wstępie pracy. W części teoretycznej opisane zostały kluczowe pierwiastki wchodzące w skład syntezowanych związków kompleksowych (siarka, miedź i rtęć), jak również tioamidy i tiomoczniki. Szczególna uwaga...
-
Tolerance-Aware Optimization of Microwave Circuits by Means of Principal Directions and Domain-Restricted Metamodels
PublicationPractical microwave design is most often carried out in the nominal sense. Yet, in some cases, performance degradation due to uncertainties may lead to the system failing to meet the prescribed specifications. Reliable uncertainty quantification (UQ) is therefore important yet intricate from numerical standpoint, especially when the circuit at hand is to be evaluated using electromagnetic (EM) simulation tools. Tolerance-aware...
-
Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
-
Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
-
Synthesis and biological evaluation of fluorinated N-benzoyl and N-phenylacetoyl derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as steroid sulfatase inhibitors
PublicationIn the present work, we report convenient methods for the synthesis of 3-(4-aminophenyl)-coumarin-7-O-sulfamate derivatives N-acylated with fluorinated analogues of benzoic or phenylacetic acid as steroid sulfatase (STS) inhibitors. The design of these potential STS inhibitors was supported by molecular modeling techniques. Additionally, computational docking methods were used to determine the binding modes of the synthesized inhibitors...
-
Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
-
Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
-
Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
-
Low-Cost and Highly-Accurate Behavioral Modeling of Antenna Structures by Means of Knowledge-Based Domain-Constrained Deep Learning Surrogates
PublicationThe awareness and practical benefits of behavioral modeling methods have been steadily growing in the antenna engineering community over the last decade or so. Undoubtedly, the most important advantage thereof is a possibility of a dramatic reduction of computational expenses associated with computer-aided design procedures, especially those relying on full-wave electromagnetic (EM) simulations. In particular, the employment of...
-
Low-Cost Yield-Driven Design of Antenna Structures Using Response-Variability Essential Directions and Parameter Space Reduction
PublicationQuantifying the effects of fabrication tolerances and uncertainties of other types is fundamental to improve antenna design immunity to limited accuracy of manufacturing procedures and technological spread of material parameters. This is of paramount importance especially for antenna design in the industrial context. Degradation of electrical and field properties due to geometry parameter deviations often manifests itself as, e.g.,...
-
The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
-
Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
-
Low-cost performance-driven modelling of compact microwave components with two-layer surrogates and gradient kriging
PublicationUtilization of electromagnetic (EM) simulation tools has become indispensable for reliable evaluation of microwave components. As the cost of an individual analysis may already be considerable, the computational overhead associated with EM-driven tasks that require massive simulations (e.g., optimization) may turn prohibitive. One of mitigation methods is the employment of equivalent network models. Yet, they are incapable of accounting...
-
Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
-
Novel steroid sulfatase inhibitors based on N ‐thiophosphorylated 3‐(4‐aminophenyl)‐coumarin‐7‐O‐sulfamates
PublicationIn the present work, we described convenient methods for the synthesis ofN-thiophosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates as steroid sulfatase(STS) inhibitors. To design the structures of the potential STS inhibitors, molecularmodeling techniques were used. A computational docking method was used to deter-mine the binding modes of the synthesized inhibitors as well as to identify potentialinteractions between specified...
-
Processing of Satellite Data in the Cloud
PublicationThe dynamic development of digital technologies, especially those dedicated to devices generating large data streams, such as all kinds of measurement equipment (temperature and humidity sensors, cameras, radio-telescopes and satellites – Internet of Things) enables more in-depth analysis of the surrounding reality, including better understanding of various natural phenomenon, starting from atomic level reactions, through macroscopic...
-
Rapid Design Centering of Multi-Band Antennas Using Knowledge-Based Inverse Models and Response Features
PublicationAccounting for manufacturing tolerances as well as uncertainties concerning operating conditions and material parameters is one of the important yet often neglected aspects of antenna development. Appropriate quantification of uncertainties allows for estimating the fabrication yield but also to carry out robust design (e.g., yield maximization). For reliability reasons, statistical analysis should be executed at the accuracy level...
-
Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
-
On Accelerated Metaheuristic-Based Electromagnetic-Driven Design Optimization of Antenna Structures Using Response Features
PublicationDevelopment of present-day antenna systems is an intricate and multi-step process requiring, among others, meticulous tuning of designable (mainly geometry) parameters. Concerning the latter, the most reliable approach is rigorous numerical optimization, which tends to be re-source-intensive in terms of computing due to involving full-wave electromagnetic (EM) simu-lations. The cost-related issues are particularly pronounced whenever...
-
Accurate Modeling of Antenna Structures by Means of Domain Confinement and Pyramidal Deep Neural Networks
PublicationThe importance of surrogate modeling techniques has been gradually increasing in the design of antenna structures over the recent years. Perhaps the most important reason is a high cost of full-wave electromagnetic (EM) analysis of antenna systems. Although imperative in ensuring evaluation reliability, it entails considerable computational expenses. These are especially pronounced when carrying out EM-driven design tasks such...
-
Empirical analysis of tree-based classification models for customer churn prediction
PublicationCustomer churn is a vital and reoccurring problem facing most business industries, particularly the telecommunications industry. Considering the fierce competition among telecommunications firms and the high expenses of attracting and gaining new subscribers, keeping existing loyal subscribers becomes crucial. Early prediction of disgruntled subscribers can assist telecommunications firms in identifying the reasons for churn and...
-
Buried Object Characterization by Data-Driven Surrogates and Regression-Enabled Hyperbolic Signature Extraction
PublicationThis work addresses artificial-intelligence-based buried object characterization using FDTD-based electromagnetic simulation toolbox of a Ground Penetrating Radar (GPR) to generate B-scan data. In data collection, FDTD-based simulation tool, gprMax is used. The task is to estimate geophysical parameters of a cylindrical shape object of various radii, buried at different positions in the dry soil medium simultaneously and independently...
-
A Review: Applications of the Spectral Finite Element Method
PublicationThe Spectral Finite Element Technique (SFEM) has Several Applications in the Sciences, Engineering, and Mathematics, which will be Covered in this Review Article. The Spectral Finite Element Method (SFEM) is a Variant of the Traditional Finite Element Method FEM that Makes use of Higher Order Basis Functions (FEM). One of the most Fundamental Numerical Techniques Employed in the Numerical Simulation is the SFEM, which Outperforms...
-
Self-Adaptive Mesh Generator for Global Complex Roots and Poles Finding Algorithm
PublicationIn any global method of searching for roots and poles, increasing the number of samples increases the chances of finding them precisely in a given area. However, the global complex roots and poles finding algorithm (GRPF) (as one of the few) has direct control over the accuracy of the results. In addition, this algorithm has a simple condition for finding all roots and poles in a given area: it only requires a sufficiently dense...
-
Categorization of emotions in dog behavior based on the deep neural network
PublicationThe aim of this article is to present a neural system based on stock architecture for recognizing emotional behavior in dogs. Our considerations are inspired by the original work of Franzoni et al. on recognizing dog emotions. An appropriate set of photographic data has been compiled taking into account five classes of emotional behavior in dogs of one breed, including joy, anger, licking, yawning, and sleeping. Focusing on a particular...
-
Low-Cost Modeling of Microwave Components by Means of Two-Stage Inverse/Forward Surrogates and Domain Confinement
PublicationFull-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...
-
Globalized Parametric Optimization of Microwave Passive Components Using Simplex-Based Surrogates
PublicationOptimization-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,...
-
Parametrized Local Reduced-Order Models With Compressed Projection Basis for Fast Parameter-Dependent Finite-Element Analysis
PublicationThis paper proposes an automated parametric local model-order reduction scheme for the expedited design of microwave devices using the full-wave finite-element method (FEM). The approach proposed here results in parameterized reduced-order models (ROMs) that account for the geometry and material variation in the selected subregion of the structure. In each subregion, a parameter-dependent projection basis is generated by concatenating...
-
Data-Driven Modeling of Mechanical Properties of Fiber-Reinforced Concrete: A Critical Review
PublicationFiber-reinforced concrete (FRC) is extensively used in diverse structural engineering applications, and its mechanical properties are crucial for designing and evaluating its performance. The compressive, flexural, splitting tensile, and shear strengths of FRCs are among the most important attributes, which have been discussed more extensively than other properties. The accurate prediction of these properties, which are required...
-
Supervised-learning-based development of multi-bit RCS-reduced coding metasurfaces
PublicationCoding metasurfaces have been introduced as efficient tools allowing meticulous control over the electromagnetic (EM) scattering. One of their relevant application areas is radar cross section (RCS) reduction, which principally relies on the diffusion of impinging EM waves. Despite its significance, careful control of the scattering properties poses a serious challenge at the level of practical realization. This article is concerned...
-
Machine-Learning-Powered EM-Based Framework for Efficient and Reliable Design of Low Scattering Metasurfaces
PublicationPopularity of metasurfaces has been continuously growing due to their attractive properties including the ability to effectively manipulate electromagnetic (EM) waves. Metasurfaces comprise optimized geometries of unit cells arranged as a periodic lattice to obtain a desired EM response. One of their emerging application areas is the stealth technology, in particular, realization of radar cross section (RCS) reduction. Despite...
-
Implementation of high-precision computation capabilities into the open-source dynamic simulation framework YADE
PublicationThis paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation framework to be used in many new fields such as quantum mechanics. The implementation details and associated gains in the accuracy of the results are discussed. Besides the "standard" double (64 bits)...