Filters
total: 2606
filtered: 2022
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: ITERATIVE SOLVERS
-
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...
-
Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
-
The dispersive micro-solid phase extraction method for MS-based lipidomics of human breast milk*
PublicationA simple and rapid microextraction method ensuring high lipidome coverage was developed for liquid chromatography mass spectrometry (LC-MS)-based lipidomics of human breast milk. The dispersive microsolid phase extraction (D-µ-SPE) technique, coupled with the design of experiment (DoE) method, enabled the study of the influence of several conditions (desorption solvent, stationary phase ratio, and sorption and desorption time)...
-
Noise and Electro-Ultrasonic Spectroscopy of Conducting PolymerThick Films
PublicationThick conducting films based on conducting polymer are characterized by DC conductivity and noise in temperature range 10 to 300 K. Conducting polymers could be used e.g. for the top electrode (cathode) in the solid tantalum or niobium capacitors. On the conducting polymer layer the top layer of carbon/graphite and/or silver polymer based pastes is applied in the capacitor technology. Our samples structure consists of conducting...
-
Antibacterial properties of laser-encapsulated titanium oxide nanotubes decorated with nanosilver and covered with chitosan/Eudragit polymers
PublicationTo provide antibacterial properties, the titanium samples were subjected to electrochemical oxidation in the fluoride-containing diethylene glycol-based electrolyte to create a titanium oxide nanotubular surface. Afterward, the surface was covered by sputtering with silver 5 nm film, and the tops of the nanotubes were capped using laser treatment, resulting in an appearance of silver nanoparticles (AgNPs) of around 30 nm in diameter...
-
Atomistic Surrogate-Based Optimization for Simulation-Driven Design of Computationally Expensive Microwave Circuits with Compact Footprints
PublicationA robust simulation-driven design methodology for computationally expensive microwave circuits with compact footprints has been presented. The general method introduced in this chapter is suitable for a wide class of N-port un-conventional microwave circuits constructed as a deviation from classic design solutions. Conventional electromagnetic (EM) simulation-driven design routines are generally prohibitive when applied to numerically...
-
Generalized Pareto ranking bisection for computationally feasible multi-objective antenna optimization
PublicationMulti-objective optimization (MO) allows for obtaining comprehensive information about possible design trade-offs of a given antenna structure. Yet, executing MO using the most popular class of techniques, population-based metaheuristics, may be computationally prohibitive when full-wave EM analysis is utilized for antenna evaluation. In this work, a low-cost and fully deterministic MO methodology is introduced. The proposed generalized...
-
STUDY ON THE RELATIONSHIP BETWEEN VEHICLE MAINTENANCE AND FUEL CONSUMPTION
PublicationA contemporary road vehicle (RV) is a rather complex system, consisting of a large number of subsystems, assemblies, units, and elements (parts). While operating, an RV interacts with the environment, and its elements interact with each other. Consequently, the properties (parameters) of these elements change in the process - hardness, roughness, size, relative position, gapping, etc. A partial solution to the presented problems...
-
Comparative analysis of mechanical conditions in bone union following first metatarsophalangeal joint arthrodesis with varied locking plate positions: A finite element analysis
PublicationFirst metatarsophalangeal joint arthrodesis is a typical medical treatment performed in cases of arthritis or joint deformity. The gold standard for this procedure is arthrodesis stabilisation with the dorsally positioned plate. However, according to the authors’ previous studies, medially positioned plate provides greater bending stiffness. It is worth to compare the mechanical conditions for bone formation in the fracture callus...
-
Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublicationComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
-
Numerical and experimental investigation of guided ultrasonic wave propagation in non-uniform plates with structural phase variations
PublicationThe article presents the results of numerical and experimental investigations of guided wave propagation in aluminum plates with variable thickness. The shapes of plate surfaces have been specially designed and manufactured using a CNC milling machine. The shapes of the plates were defined by sinusoidal functions varying in phase shift, which forced the changes in thickness variability alongside the propagation path. The main aim...
-
NUMERICAL ESTIMATION OF HULL HYDRODYNAMIC DERIVATIVES IN SHIP MANOUVERING PREDICTION
PublicationOperating in crowded waterways pose a risk of accidents and disasters due to maneuvering limitations of the ship. In order to predict ship’s maneuvering characteristics at the design stage, model tests are often executed as the most accurate prediction tool. Two approaches can be distinguished here: free running model tests and numerical simulations based on planar motion model with the use of hydrodynamic derivatives obtained...
-
On extending open source IMS platform for integrated IPTV and VoIP services over IPv6
PublicationEven when IMS is the most popular platform for multimedia services, the open versions of IMS ecosystem are lacking in specified functionalities for IPTVv6 and VoIPv6 services. In this paper, we extend current client and server open source software in order to provide reliability and security to these multimedia services. As a part of our work the IMS architecture for conferencing system with proposed mechanisms to improve system...
-
Modeling and MANOVA studies on toxicity and endocrine potential of packaging materials exposed to different extraction schemes
PublicationThe stability of the linings of packaging that is in contact with the goods stored has been of major concern during decades of the development of packaging materials. In this work, an attempt was undertaken to assess the applicability of using two bioassays (Microtox® and XenoScreen YES/YAS) in estimating the stability of packaging (cans, caps, multilayer material) and the impact of their degradation on the toxicity of some simulated media....
-
“Green” nature of the process of derivatization in analytical sample preparation
PublicationNowadays, the idea of Green Analytical Chemistry (GAC) is of high importance what impacts on the rapid growth in the sample preparation area with special emphasis on sample preparation simplification, miniaturization, and automation. Because the derivatization process is often an essential element of the analytical procedure, it should be important to focus on this issue from GAC perspective and conduct a series of experiments...
-
Obstructive sleep apnea and hypertension
Publication -
Optimal Components Design for Modified Z-Source Based IPT Approach
PublicationThis paper describes components estimation process for IPT approach based on Z-source network. Proposed model covers main parameters of the system and gives efficient way to evaluate optimal parameters for fixed switching frequency and distance.
-
CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublicationA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
-
SOME CONVERGENCE PROPERTIES OF THE SUM OF GAUSSIAN FUNCTIONALS
PublicationIn the paper, some aspects of the convergence of series of dependent Gaussian sequences problem are solved. The necessary and sufficient conditions for the convergence of series of centered dependent indicators are obtained. Some strong convergence results for weighted sums of Gaussian functionals are discussed.
-
Organisational methods in teaching ergonomics
PublicationCivilisation generates many problems connected with job, which cannot be resolved by one field of science that deals with matters fragmentarily, only from its own point of view. Ergonomics, i.e. synthetic knowledge about job, can solve these problems by using the resources of many fields, e.g. physiology, psychology, technical science or economy. The achievements of these fields are used in ergonomics and thus problems connected...
-
<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
-
Modeling DAC Application Execution Time
PublicationAn application written in the Divide And Conquer paradigm is more difficult to model than SPMD application because of complex algorithm, causing use of many coefficients in a computational complexity function. Processors are divided into various layers, each layer contains different number of processors. Data packets processed in different layers and transferred between layers have different length. Moreover first layer processors use...
-
Sleep apnea: epidemiology, pathophysiology, and relation to cardiovascular risk
Publication -
Modeling of performance of a AUV vehicle towards limiting the hydro-acoustic field.
PublicationSome results of research devoted to the modeling of a AUV-Stealth vehicle performance towards limiting its hydro-acoustic field are presented in the paper. At the beginning the AUV-Stealth autonomous underwater vehicle concept is described. Then the method of research is introduced. Next the key design drivers of the AUV-Stealth vehicle are presented. Between them are the AUV-Stealth hull form, arrangement of internal spaces,...
-
Real-time simulation in non real-time environment
PublicationSimulation in real-time is a very useful tool because of didactical and practical benefits. Very important benefit of real-time simulation is a fact that operator’s decision can be taken into account in the same time scale as the real system would work. This enables construction of simulators, and opportunity to test control algorithms in Hardware in The Loop scheme using target industrial equipment. Professional real-time environments...
-
Towards the value-based design of on-line services
PublicationThe paper identifies economic factors shaping customer bahaviour in on-line services in two interrelated dimensions; (1) economic needs and requirements, relevant to expected benefits and values perceived by customers; (2) technical components, allowing technical realization of on-line services. Technical components were cathegorized into four groups, creating so-called VIPR model: Visual, Interactive, Process and Relationship-relevant...
-
Cross-domain applications of multimodal human-computer interfaces
PublicationDeveloped multimodal interfaces for education applications and for disabled people are presented, including interactive electronic whiteboard based on video image analysis, application for controlling computers with mouth gestures and audio interface for speech stretching for hearing impaired and stuttering people and intelligent pen allowing for diagnosing and ameliorating developmental dyslexia. The eye-gaze tracking system named...
-
Integration of natural and artificial intelligence in production systems
PublicationIntegration processes play an increasingly important role in modern economy, and seriously co-decide about the effectiveness of the company. Integration phase occurs in the system life cycle by preceding the final stages of its implementation and activation. In turn, used in software engineering (SE) iteration-evolutionary models, such as spiral model make that the integration activities can occur in varying degrees in all phases...
-
Expedited Design Closure of Antennas By Means Of Trust-Region-Based Adaptive Response Scaling
PublicationIn the letter, a reliable procedure for expedited design optimization of antenna structures by means of trust-region adaptive response scaling (TR-ARS) is proposed. The presented approach exploits two-level electromagnetic (EM) simulation models. A predicted high-fidelity model response is obtained by applying nonlinear frequency and amplitude correction to the low-fidelity model. The surrogate created this way is iteratively rebuilt...
-
State-of-the-art ideas for engineering laboratory classes – virtual reality framework
PublicationNowadays challenges in science and technology are a driving force in the development of contemporary solutions in education. Virtual reality brings to an edge human imagination. In this paper, authors propose a framework for civil engineering laboratory classes which brings a new quality in this area. The framework shows how to provide learners with an environment where they can realize the health and safety hazards of construction...
-
Rapid design closure of linear microstrip antenna array apertures using response features
PublicationA simple yet reliable approach to a rapid design closure of linear antenna array apertures at the electromagnetic (EM)-simulation level is proposed. Our methodology exploits an underlying array factor (AF) model suitably corrected by means of characteristic points (angles and levels) of the radiation pattern of the EM model of the antenna array aperture. This conveniently allows for controlling both the side lobe levels...
-
Social Entrepreneurship Avenues for the Field Development through Research Paradigm Intersection Discussion
PublicationThe aim of this paper is to identify and provide key arguments for employing integrative approach in the choice of research paradigm for studying social entrepreneurship phenomenon. The fact that social entrepreneurship as a field of research is at its preliminary stage, serves as argument and gives freedom in the discussion of the choice of employing a research paradigm. The author does so through identifying commonalities and...
-
Architectural education and digital tools: the challenges and opportunities
PublicationEnriching architectural education with digital tools is the subject of this article. Such tools can create, support and visualise architecture. The focus in this article is on an interdisciplinary approach to media architecture (allowing variable visual content of architectural objects) and interactivity (user-space communication), revealing new possibilities in terms of human perception. The results of a survey on media architecture...
-
Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
-
Comparison of different techniques for extracting Polychlorinated Biphenyls from bottom sediment samples using Isotope Dilution Mass Spectrometry
PublicationIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. The main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sediment reference material (METRANAL 2) with the use of different solvents (dichloromethane, hexane, and toluene); the process...
-
A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublicationExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
-
Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublicationApparent molar volumes and molar isentropic compressibilities for N-ethyl-N-methylmorpholinium and N-decyl-N-methylmorpholinium tetrafluoroborates in N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) have been determined from density and speed of sound measurements over the temperature range T = (298.15, 303.15, 308.15, 313.15, 318.15 and 328.15) K at experimental pressure p = 0.1 MPa. This data has been used to calculate...
-
Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
-
New Alternative Passive Networks to Improve the Range Output Voltage Regulation of the PWM Inverters
PublicationThis paper presents different topologies of buck-boost converters with passive input networks that have alternative topologies; this is known in the literature as a Z-source inverter. Alternative passive networks were named by the authors as T-inverters; these improve output voltage regulation of the PWM inverters. T-inverter has fewer reactive components in comparison to conventional Z-source inverter. The most significant advantage...
-
An Efficient Framework For Fast Computer Aided Design of Microwave Circuits Based on the Higher-Order 3D Finite-Element Method
PublicationIn this paper, an efficient computational framework for the full-wave design by optimization of complex microwave passive devices, such as antennas, filters, and multiplexers, is described. The framework consists of a computational engine, a 3D object modeler, and a graphical user interface. The computational engine, which is based on a finite element method with curvilinear higher-order tetrahedral elements, is coupled with built-in...
-
Techno-economic evaluation of combined cycle gas turbine and a diabatic compressed air energy storage integration concept
PublicationMore and more operational flexibility is required from conventional power plants due to the increasing share of weather-dependent renewable energy sources (RES) generation in the power system. One way to increase power plant’s flexibility is integrating it with energy storage. The energy storage facility can be used to minimize ramping or shutdowns and therefore should lower overall generating costs and CO2 emissions. In this article,...
-
Final report on noise and rolling resistance
PublicationWork Package 6 deals with environmental impacts of PERS use, including noise and rolling resistance. This report covers preliminary noise tests performed in the laboratory and at the road test sites. The obtained results indicate that PERS material reduce noise considerably - up to 12 dB in comparison to SMA16 reference surface. Noise reduction properties are especially visible in the case of factory produced PERS slabs supplied...
-
Implementation of SiN thin film in fiber-optic sensor working in telecommunication range of wavelengths
PublicationMirrors are used in optical sensors and measurement setups. This creates a demand for mirrors made of new materials and having various properties tailored to specific applications. In this work, we propose silicon covered with a thin silicon nitride layer as a mirror for near-infrared measurements. SiN layer was deposited on a standard silicon wafer with a Low-Pressure Chemical Vapor Deposition furnace. Then, the created layer...
-
Levels of 13 multi-class pesticide residues in Polish honeys determined by LC-ESI-MS/MS
PublicationLevels of 13 pesticides in 40 honey samples form Poland are reported. A rapid and sensitive method was developed for the LC-ESI-MS/MS determination of multi-class pesticide residues in honey samples. Liquid-liquid extraction (LLE) on a diatomaceous earth support (requiring the use of small amounts of organic solvent), followed by chromatographic separation on a C18 column and gradient elution were employed. The method quantifies...
-
The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
-
Longitudinal tracking of muscle sympathetic nerve activity and its relationship with blood pressure in subjects with prehypertension
Publication -
Sympathetic Activity in Obese Subjects With and Without Obstructive Sleep Apnea
Publication -
Potentiated sympathetic and hemodynamic responses to alcohol in hypertensive vs. normotensive individuals
Publication -
Detection of low- and high-frequency rhythms in the variability of skin sympathetic nerve activity
Publication -
Resting sympathetic outflow does not predict the morning blood pressure surge in hypertension
Publication