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Search results for: FIRST-PRINCIPLES CALCULATIONS
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Assessment of the Influence of Road Infrastructure Parameters on the Behaviour of Drivers and Pedestrians in Pedestrian Crossing Areas
PublicationPedestrians are participants and, most likely, fatalities in every third road traffic accident in Poland. Over 30% of all fatalities on Polish roads are pedestrians. Accidents with pedestrians are very often the result of various factors related to the infrastructure and behaviour of pedestrians and drivers. The objective of the work was to assess driver and pedestrian behaviour in pedestrian crossing areas. The research also served...
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Installation of GNSS receivers on a mobile railway platform – methodology and measurement aspects
PublicationDetermining the course of a railway track axis using satellite methods relies on ensuring the precise assembly of GNSS receivers in dedicated measuring devices. Depending on the number of receivers, solutions that are based on placing the apparatus directly above the railway track axis (as well as in eccentric positions) are used to indirectly obtain data to form the basis of the desired results. This publication describes the...
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Low-Power WSN System for Honey Bee Monitoring
PublicationThe paper presents a universal low-power system for biosensory data acquisition in scope of bees monitoring. We describe the architecture of the system, energy-saving components as well as we discuss the selection of used sensors. The work focuses on energy optimization in a scope of wireless communication. A custom protocol was implemented, which is the basis for presented energy-efficient devices. Data exchange process during...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Tire/road noise measuring principles according to the Close Proximity Method
PublicationW pracy podano metody badania hałasu opon samochodowych. Omówiono przyczepy pomiarowe zbudowane w Politechnice Gdańskiej oraz systemy pomiarowe stosowane do pomiaru hałasu opon zgodnie z metodą CPX.
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Design and implementation principles of FIReWORK ONLINE - the VHDL autogenerator for hardware structures
PublicationThe paper presents an aspects of remote autogeneration of hardware structures. The solution is an online application, that is running on the server side and allows to design a particular filters and other selected hardware and generate its structure in the form of VHDL, dedicated to FPGA design environments. The paper also addresses the problem of parameterization of algorithms used to generate the hardware structures and current...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublicationAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Tinnitus Therapy Based on High-Frequency Linearization Principles - Preliminary Results
PublicationThe aim of this work is to present problems related to tinnitus symptoms, its pathogenesis, hypotheses on tinnitus causes, and therapy treatment to reduce or mask the phantom noise. In addition, the hypothesis on the existence of parasitic quantization that accompanies hearing loss has been recalled. Moreover, the paper describes a study carried out by the Authors with the application of high-frequency dither having specially formed...
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Hardware-Software Implementation of Basic Principles Simulator of Nuclear Reactor Processes
PublicationThe paper presents implementation process of basic principle simulators of a nuclear reactor processes. Simulators are based on point-models of processes: kinetics of neutrons, heat generation and exchange, poisoning and burning-up nuclear fuel. Reference simulator was developed in MATLAB/Simulink without taking into account real-time operation. Second simulator was built using the toolbox xPC with hard real-time requirements....
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The first bite syndrome after parotidectomy
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First example of a diazepinoporphyrazine with dendrimeric substituents
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First-order advanced difference equations
PublicationBadano istnienie rozwiązań równań różnicowych rzędu pierwszego z wyprzedzonymi argumentami. Podano warunki na istnienie jedynego rozwiązania. Przedmiotem badań były też nierówności różnicowe związane z w/w równaniami różnicowymi. Otrzymane wyniki zilustrowano na przykładzie.
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Abandoned heritage – the first European airports
PublicationDue to the development of air transport and urban expansion, the locations of pre-war airports were often changed. The question of the fate of the abandoned airports and their entire infrastructure arose. This article looks at the issue of derelict, pre-war airfields. Examples of airports which were successfully adapted as well as the ones which were abandoned and closed yet but equally important in historical context are shown....
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Real-Time Basic Principles Nuclear Reactor Simulator Based on Client-Server Network Architecture with WebBrowser as User Interface
PublicationThe real-time simulator of nuclear reactor basic processes (neutron kinetics, heat generation and its exchange, poisoning and burn- ing up fuel) build in a network environment is presented in this paper. The client-server architecture was introduced, where the server is a pow- erful computing unit and the web browser application is a client for user interface purposes. The challenge was to develop an application running under the...
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On Guard for Lighting Quality. The establishment of the first association of professional lighting designers
PublicationNot many people in the lighting community are aware of the fact, that after electricity was invented and in general use in the United States from the late nineteenth century, only electrical engineers were responsible for the illumination of architecture. After 1906, when the Illuminating Engineering Society of North America (IESNA) was established in the USA, companies and individuals professionally involved in the field of gas...
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Local material symmetry group for first- and second-order strain gradient fluids
PublicationUsing an unified approach based on the local material symmetry group introduced for general first- and second-order strain gradient elastic media, we analyze the constitutive equations of strain gradient fluids. For the strain gradient medium there exists a strain energy density dependent on first- and higher-order gradients of placement vector, whereas for fluids a strain energy depends on a current mass density and its gradients....
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Strong ellipticity within the Toupin–Mindlin first strain gradient elasticity theory
PublicationWe discuss the strong ellipticity (SE) condition within the Toupin–Mindlin first strain gradient elasticity theory. SE condition is closely related to certain material instabilities and describes mathematical properties of corresponding boundary-value problems. For isotropic solids, SE condition transforms into two inequalities in terms of five gradient-elastic moduli.
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Valorization of Bioplastic Waste: A Review on Effective Recycling Routes for the Most Widely Used Biopolymers
PublicationPlastics-based materials have a high carbon footprint, and their disposal is a considerable problem for the environment. Biodegradable bioplastics represent an alternative on which most countries have focused their attention to replace of conventional plastics in various sectors, among which food packaging is the most significant one. The evaluation of the optimal end-of-life process for bioplastic waste is of great importance...
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Car-sharing: The Impact on Metropolitan Spatial Structures
PublicationMany examples from the past show that new technologies designed to solve particular problems can also create side effects generating new problems. Some unforeseen or unwanted results may influence space use and spatial structures. Car-sharing is an invention to compete with car ownership. It drastically rise efficiency of car use, reducing the number of vehicles per users. Diffusion of car-sharing is going to accelerate in the...
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Sustainable development on the background of a general theory of regional development
PublicationThe article focuses on a presentation and discussion of the concept of "sustainable de-velopment" (SD). It contains an analysis of the concept, its characteristics, objectives and principles of implementation. Particular emphasis has been placed on presentation of the unique features of sustainable development that distinguish it from other theories of regional development. Therefore, the discussion has been preceded by a discussion...
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Overview of Approaches for Compensating Inherent Metamaterials Losses
PublicationMetamaterials are synthetic composite structures with extraordinary electromagnetic properties not readily accessible in ordinary materials. These media attracted massive attention due to their exotic characteristics. However, several issues have been encountered, such as the narrow bandwidth and inherent losses that restrict the spectrum and the variety of their applications. The losses have become the principal limiting factor...
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Machine learning applied to acoustic-based road traffic monitoring
PublicationThe motivation behind this study lies in adapting acoustic noise monitoring systems for road traffic monitoring for driver’s safety. Such a system should recognize a vehicle type and weather-related pavement conditions based on the audio level measurement. The study presents the effectiveness of the selected machine learning algorithms in acoustic-based road traffic monitoring. Bases of the operation of the acoustic road traffic...
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Experimental observations on the creep behaviour of frozen soil
PublicationConstitutive models in the literature for creep of frozen soil are based on the direct use of time counted from the onset of creep. An explicit time dependence in a constitutive equation violates the principles of rational mechanics. No change in stress or temperature is allowed for during creep, using the time-based formulations. Moreover, the existing descriptions need much verification and improvement on the experimental side...
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Machine learning applied to acoustic-based road traffic monitoring
PublicationThe motivation behind this study lies in adapting acoustic noise monitoring systems for road traffic monitoring for driver’s safety. Such a system should recognize a vehicle type and weather-related pavement conditions based on the audio level measurement. The study presents the effectiveness of the selected machine learning algorithms in acoustic-based road traffic monitoring. Bases of the operation of the acoustic road traffic...
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Bioelectronic tongue: Current status and perspectives
PublicationIn the course of evolution, nature has endowed humans with systems for the recognition of a wide range of tastes with a sensitivity and selectivity which are indispensable for the evaluation of edibility and flavour attributes. Inspiration by a biological sense of taste has become a basis for the design of instruments, operation principles and parameters enabling to mimic the unique properties of their biological precursors. In...
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Developing a Metropolitan Transport System—Exemplified by the Gdansk–Gdynia–Sopot Metropolitan Area
PublicationAs regional centres with metropolitan functions, metropolises grow and develop depending on how well they can meet the area’s transport needs internally and externally, a result of their socio-economic relations. The transport system of a metropolitan area must ensure that people and goods can move efficiently, effectively and environmentally friendly. Over the last ten years, the transport system of the Gdańsk–Gdynia–Sopot Metropolitan...
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Multi-transformer primary-side regulated flyback converter for supplying isolated IGBT and MOSFET drivers
PublicationThis paper presents primary-side voltage regulated multi-transformer quasi-resonant flyback converter (MTFC) for supplying isolated power switch drivers. The proposed topology offers distinct advantages over frequently used flyback converter possessing one high frequency transformer with isolated multiple outputs. Particularly, when a large number of separate dc supply units is required, then MTFC enables improved regular distribution...
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Data governance: Organizing data for trustworthy Artificial Intelligence
PublicationThe rise of Big, Open and Linked Data (BOLD) enables Big Data Algorithmic Systems (BDAS) which are often based on machine learning, neural networks and other forms of Artificial Intelligence (AI). As such systems are increasingly requested to make decisions that are consequential to individuals, communities and society at large, their failures cannot be tolerated, and they are subject to stringent regulatory and ethical requirements....
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Modeling an Industrial Revolution: How to Manage Large-Scale, Complex IoT Ecosystems?
PublicationAdvancements around the modern digital industry gave birth to a number of closely interrelated concepts: in the age of the Internet of Things (IoT), System of Systems (SoS), Cyber-Physical Systems (CPS), Digital Twins and the fourth industrial revolution, everything revolves around the issue of designing well-understood, sound and secure complex systems while providing maximum flexibility, autonomy and dynamics. The aim of the...
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Calculations of notch stress factor of a thin-walled spreader bracket fillet weld with the use of a local stress approach
PublicationPresence of geometric notches in welded joints causes concentration of strains and stresses, therefore reducing fatigue strength of such joints. This article presents an analysis of stress concentrations in a fillet weld of a spreader mounting bracket on a small sailing yacht. The aim of this article is to direct the attention of designers, manufacturers and regulatory bodies to issues of fatigue cracks that form in brackets fastening...
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies...
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Effect of lag screw on stability of first metatarsophalangeal joint arthrodesis with medial plate
PublicationBackground: First metatarsophalangeal joint (MTP-1) arthrodesis is a commonly performed procedure in the treatment of disorders of the great toe. Since the incidence of revision after MTP-1 joint arthrodesis is not insignificant, a medial approach with a medially positioned locking plate has been proposed as a new technique. The aim of the study was to investigate the effect of the application of a lag screw on the stability and...
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Earthworks calculations due to reconstruction of railway geometrical layout
PublicationThe paper characterizes continuation of ongoing work of computer program MUGO which is connected with earthworks. The program is related to the modernization of the railway track layout. The methodology for the calculating the size of earthworks in the areas of embankments on the two way railway line is discussed in detail.
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Relativity of the simplified runoff calculations for rainwater drainage system
PublicationW artykule przedstawiono problem względności wyników uproszczonych obliczeń spływu wód opadowych dla potrzeb systemów kanalizacji deszczowej, wynikającą zarówno z uproszczeń przy wyborze modelu obliczeniowego, jak i dostępności danych i szacunkowości stosowanych współczynników obliczeniowych. Szczególny nacisk został położony na rolę współczynnika spływu oraz sposobu określania czasu koncentracji i czsu trwania deszczu w zlewni....
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Mathematical model and numerical calculations of the pelagic trawl system
PublicationW pracy przedstawiono matematyczny model ruchu środka ciężkości zestawu do trałowania pelagicznego wraz z wyznaczaniem jego parametrów geometrycznych. Pokazano także sposób rozwiązania i przykładowe wyniki obliczeń numerycznych. Opracowany program komputerowy może być wykorzystywany do wyznaczania optymalnych parametrów pracy dla zapewnienia bezpiecznych, efektywnych i ekologicznych połowów pelagicznych
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The reductivity of the transition metals - calculations
Open Research DataThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Topic 1: Transformations / Spatial form design, scale 1:1
e-Learning CoursesBrief description: The subject matter of the spatial form design classes is transformation. First, a black square becomes a flat graphic composition, which is then converted to color. The final stage of the transformation process is a spatial object, which is by assumption devoid of any utilitarian functions. Course content / classes schedule: 1. Graphic. The task is to create an achromatic flat composition in the contrast...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Synthetic Principles Determining Local Organization of Copolyesters Prepared from Lactones and Macrolactones
PublicationA highly effective and facile technique for catalytic ring-opening copolymerization (cROP) of lactones viz. ε- caprolactone and ε-decalactone with ω-pentadecalactone is being described. The reactions were mediated by Zn- and Cabased tridentate Schiff base complexes and benzyl alcohol as initiator. The catalysts were successfully employed for the preparation of numerous block and random copolymers. To unravel the composition of...
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Maillard-reaction (glycation) of biopolymeric packaging films; principles, mechanisms, food applications
PublicationBackground The biodegradable, biocompatible, sustainable, and renewable nature of biomaterials has led to increased interest in developing biopolymeric food packaging films (BFPFs) with green ingredients and strategies. To enhance the performance of these films, biopolymer molecules can be modified or combined with additives like nanomaterials, cross-linkers, bioactive compounds, and other polymers, particularly with Maillard-reaction...
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First bite syndrome: the complication to keep in mind
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First-order impulsive functional differential equations
PublicationPraca dotyczy problemów istnienia rozwiązań i kwazi-rozwiązań dla równań różniczkowych rzędu pierwszego z impulsami i nieliniowymi warunkami brzegowymi. Operator występujący w zagadnieniu jest typu opóźnionego. Badano również nierówności różniczkowe z impulsami związane z zagadnieniem wyjściowym. Otrzymane wyniki zilustrowano na przykładach.
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Distributed largest-first algorithm for graph coloring.
PublicationW artykule zaprezentowano rozproszony, probabilistyczny algorytm kolorowania grafów. Kolorowanie uzyskane jest optymalne lub prawie optymalne dla takich klas grafów jak koła dwudzielne, gąsienice czy korony. Udowodniono, że algorytm ten działa w czasie O(D^2 log n) rund dla dowolnego grafu n wierzchołkowegoo stopniu maksymalnym D.
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Relaxation methods for first order differential equations
PublicationPodano warunki dostateczne przy których iteracje otrzymane za pomocą metody relaksacyjnej są zbieżne do jedynego rozwiązania układu równań różniczkowych z warunkiem okresowym. Przykłady ilustrują otrzymane wyniki.