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Search results for: COMPUTATIONAL METHODS
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Consequences of New Approach of Chemical Stability Tests of Active Pharmaceutical Ingredients (APIs)
PublicationThere is a great need of broaden look on stability tests of active pharmaceuticalingredients (APIs) in comparison with current requirements contained in pharmacopeia.By usage of many modern analytical methods the conception of monitoring the changesof APIs during initial stage of their exposure to harmful factors has been developed. Newknowledge must be acquired in terms of identification of each degradation...
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Study the impact of design method preference on the usefulness of concrete and on CO2 emissions
PublicationPurpose – The research investigates the impact of concrete design methods on performance, emphasizing environmental sustainability. The study compares the modified Bolomey method and Abrams’ law in designing concretes. Significant differences in cement consumption and subsequent CO2 emissions are revealed. The research advocates for a comprehensive life cycle assessment, considering factors like compressive strength, carbonation...
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Polynomial Chaos Expansion in Bio-and Structural Mechanics
PublicationThis monograph presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the...
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Polynomial Chaos Expansion in Bio- and Structural Mechanics
PublicationThis thesis presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the repair...
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Analiza obudowy wykopu dla budynku z kondygnacją podziemną
PublicationW pracy poruszono tematykę analizy obudowy wykopu dla budynku z jedną kondygnacją podziemną, zlokalizowanego w gęstej zabudowie śródmiejskiej. Obliczenia przeprowadzono za pomocą dwóch programów obliczeniowych: GEO5 (moduł: Ściana analiza) i Autodesk Robot Structural Analysis Professional. Całość wyników podsumowano, a wnioski sformułowano w odniesieniu do obecnej sytuacji na rynku budowlanym, charakteryzującej się coraz to trudniejszymi...
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High-Efficacy Global Optimization of Antenna Structures by Means of Simplex-Based Predictors
PublicationDesign of modern antenna systems has become highly dependent on computational tools, especially full-wave electromagnetic (EM) simulation models. EM analysis is capable of yielding accurate representation of antenna characteristics at the expense of considerable evaluation time. Consequently, execution of simulation-driven design procedures (optimization, statistical analysis, multi-criterial design) is severely hindered by the...
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Knowledge-based performance-driven modeling of antenna structures
PublicationThe importance of surrogate modeling techniques in the design of modern antenna systems has been continuously growing over the recent years. This phenomenon is a matter of practical necessity rather than simply a fashion. On the one hand, antenna design procedures rely on full-wave electromagnetic (EM) simulation tools. On the other hand, the computational costs incurred by repetitive EM analyses involved in solving common tasks...
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Tools, Methods and Services Enhancing the Usage of the Kepler-based Scientific Workflow Framework
PublicationScientific workflow systems are designed to compose and execute either a series of computational or data manipulation steps, or workflows in a scientific application. They are usually a part of a larger eScience environment. The usage of workflow systems, however very beneficial, is mostly not irrelevant for scientists. There are many requirements for additional functionalities around scientific workflows systems that need to be...
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Machine learning-based seismic fragility and seismic vulnerability assessment of reinforced concrete structures
PublicationMany studies have been performed to put quantifying uncertainties into the seismic risk assessment of reinforced concrete (RC) buildings. This paper provides a risk-assessment support tool for purpose of retrofitting and potential design strategies of RC buildings. Machine Learning (ML) algorithms were developed in Python software by innovative methods of hyperparameter optimization, such as halving search, grid search, random...
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Neural Architecture Search for Skin Lesion Classification
PublicationDeep neural networks have achieved great success in many domains. However, successful deployment of such systems is determined by proper manual selection of the neural architecture. This is a tedious and time-consuming process that requires expert knowledge. Different tasks need very different architectures to obtain satisfactory results. The group of methods called the neural architecture search (NAS) helps to find effective architecture...
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Fast Re-Design of Multi-Band Antennas by Means of Orthogonal-Direction Geometry Scaling and Local Parameter Tuning
PublicationApplication-driven design of antenna systems fosters a reuse of structures that have proven competitive in terms of their electrical and field performance, yet have to be re-designed for a new application area. In practice, it most often entails relocation of the operating frequencies or bandwidths, which is an intricate endeavor, normally requiring utilization of numerical optimization techniques. If the center frequencies of...
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Rapid Yield Optimization of Miniaturized Microwave Passives by Response Features and Variable-Fidelity EM Simulations
PublicationThe operation of high-frequency devices, including microwave passive components, can be impaired by fabrication tolerances but also incomplete knowledge concerning operating conditions (temperature, input power levels) and material parameters (e.g., substrate permittivity). Although the accuracy of manufacturing processes is always limited, the effects of parameter deviations can be accounted for in advance at the design phase...
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Nuclear Power Plant Steam Turbine - Modeling for Model Based Control Purposes
PublicationThe nature of the processes taking place in a nuclear power plant (NPP) steam turbine is the reason why their modeling is very difficult, especially when the model is intended to be used for on-line optimal model based process control over a wide range of operating conditions, caused by changing electrical power demand e.g. when combined heat and power mode of work is utilized. The paper presents three nonlinear models of NPP steam...
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Variable Resolution Machine Learning Optimization of Antennas Using Global Sensitivity Analysis
PublicationThe significance of rigorous optimization techniques in antenna engineering has grown significantly in recent years. For many design tasks, parameter tuning must be conducted globally, presenting a challenge due to associated computational costs. The popular bio-inspired routines often necessitate thousands of merit function calls to converge, generating prohibitive expenses whenever the design process relies on electromagnetic...
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Antenna Optimization Using Machine Learning with Reduced-Dimensionality Surrogates
PublicationIn modern times, antenna design has become more demanding than ever. The escalating requirements for performance and functionality drive the development of intricately structured antennas, where parameters must be meticulously adjusted to achieve peak performance. Often, global adjustments to geometry are necessary for optimal results. However, direct manipulation of antenna responses evaluated with full-wave electromagnetic (EM)...
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Expedited Metaheuristic-Based Antenna Optimization Using EM Model Resolution Management
PublicationDesign of modern antenna systems heavily relies on numerical opti-mization methods. Their primary purpose is performance improvement by tun-ing of geometry and material parameters of the antenna under study. For relia-bility, the process has to be conducted using full-wave electromagnetic (EM) simulation models, which are associated with sizable computational expendi-tures. The problem is aggravated in the case of global optimization,...
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Accelerated Parameter Tuning of Antenna Structures by Means of Response Features and Principal Directions
PublicationPopularity of numerical optimization has been steadily on the rise in the design of modern antenna systems. Resorting to mathematically rigorous parameter tuning methods is a matter of practical necessity as interactive techniques (e.g., parameter sweeping) are no longer adequate when handling several performance figures over multi-dimensional parameter spaces. The most common design scenarios involve local tuning since decent...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Artificial Neural Networks as an architectural design tool- generating new detail forms based on the Roman Corinthian order capital
PublicationThe following paper presents the results of the research in the field of the machine learning, investigating the scope of application of the artificial neural networks algorithms as a tool in architectural design. The computational experiment was held using the backward propagation of errors method of training the artificial neural network, which was trained based on the geometry of the details of the Roman Corinthian order capital....
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Design-Oriented Two-Stage Surrogate Modeling of Miniaturized Microstrip Circuits with Dimensionality Reduction
PublicationContemporary microwave design heavily relies on full-wave electromagnetic (EM) simulation tools. This is especially the case for miniaturized devices where EM cross-coupling effects cannot be adequately accounted for using equivalent network models. Unfortunately, EM analysis incurs considerable computational expenses, which becomes a bottleneck whenever multiple evaluations are required. Common simulation-based design tasks include...
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On Fast Multi-objective Optimization of Antenna Structures Using Pareto Front Triangulation and Inverse Surrogates
PublicationDesign of contemporary antenna systems is a challenging endeavor, where conceptual developments and initial parametric studies, interleaved with topology evolution, are followed by a meticulous adjustment of the structure dimensions. The latter is necessary to boost the antenna performance as much as possible, and often requires handling several and often conflicting objectives, pertinent to both electrical and field properties...
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On Computationally-Efficient Reference Design Acquisition for Reduced-Cost Constrained Modeling and Re-Design of Compact Microwave Passives
PublicationFull-wave electromagnetic (EM) analysis has been playing a major role in the design of microwave components for the last few decades. In particular, EM tools allow for accurate evaluation of electrical performance of miniaturized structures where strong cross-coupling effects cannot be adequately quantified using equivalent network models. However, EM-based design procedures (parametric optimization, statistical analysis) generate...
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Constrained multi-objective optimization of compact microwave circuits by design triangulation and pareto front interpolation
PublicationDevelopment of microwave components is an inherently multi-objective task. This is especially pertinent to the design closure stage, i.e., final adjustment of geometry and/or material parameters carried out to improve the electrical performance of the system. The design goals are often conflicting so that the improvement of one normally leads to a degradation of others. Compact microwave passives constitute a representative case:...
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Parallel implementation of background subtraction algorithms for real-time video processing on a supercomputer platform
PublicationResults of evaluation of the background subtraction algorithms implemented on a supercomputer platform in a parallel manner are presented in the paper. The aim of the work is to chose an algorithm, a number of threads and a task scheduling method, that together provide satisfactory accuracy and efficiency of a real-time processing of high resolution camera images, maintaining the cost of resources usage at a reasonable level. Two...
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Derivation of continuous explicit two-step Runge-Kutta methods oforder three
PublicationW pracy podana jest konstrukcja ciągłych rozszerzeń dla nowych reprezentacji dwukrokowych metod Rungego-Kutty rzędu trzeciego. Podane zostały metody oceny błędu lokalnego metody oraz opisany został sposób implementacji tych metod dla zmiennego kroku. Przeprowadzono szereg eksperymentów numerycznych pokazujących ich efektywność i konkurencyjność dla programu dde23 z Matlabu.
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Metodyka projektowania i eksploatacji dróg szynowych z wykorzystaniem mobilnych pomiarów satelitarnych
PublicationW pracy zostały przedstawione aplikacyjne możliwości metody mobilnych pomiarów satelitarnych w projektowaniu i eksploatacji dróg szynowych. Pokazano wizualizację położenia toru kolejowego, omówiono sposoby oceny odcinków prostych toru i odcinków położonych w łuku oraz tworzenie poligonu kierunków głównych trasy. Szczególną uwagę poświęcono opracowanej analitycznej metodzie projektowania, omawiając jej algorytmy obliczeniowe: projektowania...
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Experimental and computational study on the reactivity of 2,3-bis[(3-pyridylmethyl)amino]-2(Z)-butene-1,4-dinitrile, a key intermediate for the synthesis of tribenzoporphyrazine bearing peripheral methyl(3-pyridylmethyl)amino substituents
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Jan Daciuk dr hab. inż.
PeopleJan Daciuk received his M.Sc. from the Faculty of Electronics of Gdansk University of Technology in 1986, and his Ph.D. from the Faculty of Electronics, Telecommunications and Informatics of Gdańsk University of Technology in 1999. He has been working at the Faculty from 1988. His research interests include finite state methods in natural language processing and computational linguistics including speech processing. Dr. Daciuk...
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A low complexity double-talk detector based on the signal envelope
PublicationA new algorithm for double-talk detection, intended for use in the acoustic echo canceller for voice communication applications, is proposed. The communication system developed by the authors required the use of a double-talk detection algorithm with low complexity and good accuracy. The authors propose an approach to doubletalk detection based on the signal envelopes. For each of three signals: the far-end speech, the microphone...
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A Simplistic Downlink Channel Estimation Method for NB-IoT
PublicationThis paper presents a downlink channel estimation method intended for a Narrowband Internet of Things (NB-IoT) access link. Due to its low computational complexity, this method is well suited for energy-efficient IoT devices, still providing acceptable reception quality in terms of signal-to-noise (SNR) performance. This paper describes the physical layer of NB-IoT within the scope of channel estimation, and also reviews existing...
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Negative CO2 Emission Gas Power Plant As Technology for Utilization of Sewage Sludge, Production of Electrical Energy, and CO2 Capture - Case of Chamber Under Transpiration Cooling
PublicationThis work focuses on the concept developed in the nCO2PP project, which aims to demonstrate a technology that allows to achieve negative CO2 emissions through Carbon Capture and Storage (CCS) applied to sewage sludge. A feedstock is first gasified, then the resulting syngas is burned in a semi-closed oxy-fuel gas turbine with pure oxygen and water, using the advantages of oxy-combustion, to ease the capture of CO2 in the resulting...
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Bio-mitigation of organic pollutants using horseradish peroxidase as a promising biocatalytic platform for environmental sustainability
PublicationA wide array of environmental pollutants is often generated and released into the ecosystem from industrial and human activities. Antibiotics, phenolic compounds, hydroquinone, industrial dyes, and Endocrine-Disrupting Chemicals (EDCs) are prevalent pollutants in water matrices. To promote environmental sustainability and minimize the impact of these pollutants, it is essential to eliminate such contaminants. Although there are...
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Reduced-cost surrogate modelling of compact microwave components by two-level kriging interpolation
PublicationFull-wave electromagnetic (EM) analysis is a versatile tool for evaluating the performance of high-frequency components. Its potential drawback is its high computational cost, inhibiting the execution of EM-driven tasks requiring massive simulations. The applicability of equivalent network models is limited owing to the topological complexity of compact microstrip components because of EM cross-coupling effects. Development of...
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Checkpointing of Parallel MPI Applications using MPI One-sided API with Support for Byte-addressable Non-volatile RAM
PublicationThe increasing size of computational clusters results in an increasing probability of failures, which in turn requires application checkpointing in order to survive those failures. Traditional checkpointing requires data to be copied from application memory into persistent storage medium, which increases application execution time as it is usually done in a separate step. In this paper we propose to use emerging byte-addressable...
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QUEUE I
EventsFaculty of Applied Physics and Mathematics of Gdańsk Tech invites international students to the next summer school - Quantum and Molecules I (QUEUE I), organized within the ScienceApp project.
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Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublicationPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...
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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...
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Optimization of the Hardware Layer for IoT Systems using a Trust Region Method with Adaptive Forward Finite Differences
PublicationTrust-region (TR) algorithms represent a popular class of local optimization methods. Owing to straightforward setup and low computational cost, TR routines based on linear models determined using forward finite differences (FD) are often utilized for performance tuning of microwave and antenna components incorporated within the Internet of Things systems. Despite usefulness for design of complex structures, performance of TR methods...
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Topological-numerical analysis of a two-dimensional discrete neuron model
PublicationWe conduct computer-assisted analysis of a two-dimensional model of a neuron introduced by Chialvo in 1995 [Chaos, Solitons Fractals 5, 461–479]. We apply the method of rigorous analysis of global dynamics based on a set-oriented topological approach, introduced by Arai et al. in 2009 [SIAM J. Appl. Dyn. Syst. 8, 757–789] and improved and expanded afterward. Additionally, we introduce a new algorithm to analyze the return times...
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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.,...
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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...
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublicationThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...
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Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide
PublicationThis study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the best-performing regression models trained on available experimental data, and their hyperparameters were optimized using a newly...
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Non-Gaussian Resistance Fluctuations in Gold-Nanoparticle-Based Gas Sensors: An Appraisal of Different Evaluation Techniques
PublicationVolatile organic compounds, such as formaldehyde, can be used as biomarkers in human exhaled breath in order to non-invasively detect various diseases, and the same compounds are of much interest also in the context of environmental monitoring and protection. Here, we report on a recently-developed gas sensor, based on surface-functionalized gold nanoparticles, which is able to generate voltage noise with a distinctly non-Gaussian...
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Model-Free Controller Tuning Based on DFT Processing: Application to Induction Motor Drives
PublicationIn this paper, we present a new approach based on discrete Fourier transform (DFT) analysis for controller tuning of the closed-loop system with unknown plant. The DFT analysis is used to process the closed-loop measurements collected online to derive the frequency response of an initial closed-loop system that does not provide a good performance. Based on the closed-loop frequency response data, we propose two methods for tuning PID...
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Finger Vein Presentation Attack Detection Method Using a Hybridized Gray-Level Co-Occurrence Matrix Feature with Light-Gradient Boosting Machine Model
PublicationPresentation Attack Detection (PAD) is crucial in biometric finger vein recognition. The susceptibility of these systems to forged finger vein images is a significant challenge. Existing approaches to mitigate presentation attacks have computational complexity limitations and limited data availability. This study proposed a novel method for identifying presentation attacks in finger vein biometric systems. We have used optimal...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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Analiza przepływu oleju przez rowek smarowy wzdłużnego łożyska ślizgowego z wykorzystaniem komputerowej dynamiki płynów (CFD) = Analysis of the lubricant flow through the hydrodynamic thrust bearings groove with the use of computational fluid dynamic
PublicationSmarowanie zanurzeniowe jest tradycyjnym sposobem smarowania wzdłużnych łożysk ślizgowych. Jednak rozwiązanie to wykazuje umiarkowaną skuteczność w zapewnieniu optymalnie niskich temperatur w filmie smarowym a ponadto jest przyczyną strat mocy związanych z mieszaniem oleju w obudowie łożyska, co jest szczególnie widoczne w łożyskach szybkoobrotowych. Obecnie wymagania stawiane nowym konstrukcjom łożysk ślizgowych to zwiększanie...
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Construction of highly stable parallel two-step Runge-Kutta methods for delay differential equations
PublicationW pracy pokazano, że każda A-stabilna dwukrokowa metoda Rungego-Kutty dla równań różniczkowych zwyczajnych rzędu p1 i rzędu etapowego q=p1 może być uogólniona do P-stabilnej metody dla równań różniczkowych z opóźnieniem zbieżnej jednostajnie z rzędem p=p1.