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Search results for: LARGE-SCALE DFT
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LCLS – Large Laser Infrastructure Development and Local Implications
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LCLS – Large Laser Infrastructure Development and Local Implications
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Modernization of large music studio at Polish Radio Szczecin
PublicationStudio Muzyczne S-1 w Polskim Radiu Szczecin należy do największych studiów nagrań w Polsce. Wymiary studia wynoszą 15.3 x 17 x 8.6 m, powierzchnia 261 m2, kubatura 2244 m3. W wyniku licznych korekt akustycznych dokonanych w ciągu ostatnich lat, warunki akustyczne studia są akceptowane przez szeroki krąg realizatorów i wykonawców, co uznano to za cenny i trudno odtwarzalny walor techniczny. W związku z tym, modernizację Studia...
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Block graphs with large paired domination multisubdivision number
PublicationThe paired domination multisubdivision number of a nonempty graph G, denoted by msdpr(G), is the smallest positive integer k such that there exists an edge which must be subdivided k times to increase the paired domination number of G. It is known that msdpr(G) ≤ 4 for all graphs G. We characterize block graphs with msdpr(G) = 4.
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IEEE Transactions on Molecular, Biological, and Multi-Scale Communications
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Laboratory fatigue assessment of large geocomposite-reinforced double-layered asphalt concrete beams
PublicationGeosynthetic reinforcement of asphalt layers has been used for several decades. Evaluation of the influence of these materials on pavement fatigue life is still ongoing, especially for new types of geocomposites. This paper presents the evaluation of fatigue performance of large asphalt concrete beams reinforced with a new type of composite in which square or hexagonal polypropylene stiff monolithic paving grid with integral junctions...
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Laboratory fatigue assessment of large geocomposite-reinforced double-layered asphalt concrete beams
PublicationGeosynthetic reinforcement of asphalt layers has been used for several decades. Evaluation of the influence of these materials on pavement fatigue life is still ongoing, especially for new types of geocomposites. This paper presents the evaluation of fatigue performance of large asphalt concrete beams reinforced with a new type of composite in which square or hexagonal polypropylene stiff monolithic paving grid with integral junctions...
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Influence of Installation Effects on Pile Bearing Capacity in Cohesive Soils – Large Deformation Analysis Via Finite Element Method
PublicationIn this paper, the whole process of pile construction and performance during loading is modelled via large deformation finite element methods such as Coupled Eulerian Lagrangian (CEL) and Updated Lagrangian (UL). Numerical study consists of installation process, consolidation phase and following pile static load test (SLT). The Poznań site is chosen as the reference location for the numerical analysis, where series of pile SLTs...
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An innovative method of measuring the extension of the piston rod in hydraulic cylinders, especially large ones used in the shipbuilding and offshore industry
PublicationThe article presents the results of selected works related to the wider subject of research conducted at the Faculty of Mechanical Engineering and Shipbuilding at the Gdańsk University of Technology, regarding designing various on board devices with hydraulic drive for ships and other offshore facilities. One of the commonly used these mechanisms are hydraulic actuators with the measurement of the piston rod extension. The issue...
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Original article Polish normalization of the Body Esteem Scale
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Stability by linear approximation for time scale dynamical systems
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Scale effects in cavitation experiments with marine propeller models
PublicationPraca zawiera przegląd specyficznych efektów skali występujących w badaniach kawitacyjnych modeli śrub okrętowych oraz analizę ich wpływu na prognozowane osiągi śrub okrętowych w skali rzeczywistej.
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Measurement of filling and discharging loads in a full scale hopper.
PublicationArtykuł przedstawia wyniki doświadczalne naporu piasku na ścinanie uzyskane podczas napełniania i opróżniania leja silosu o pojemności 2.5 m3. Pokazane zostały wartości naporu w funkcji czasu oraz kształt powierzchni górnej materiału dla poszczególnych etapów napełniania i opróżniania.
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Laboratory and pilot scale photodegradation of cyanide-containing wastewaters
PublicationW pracy badano efektywność procesu degradacji cyjanków stosując odpowiednie metody utleniania. Roztwory modelowe cyjanków zawierające TiO2 i H2O2 były poddane fotodegradacji przy różnych warunkach pH, temperatury, różnym składzie fazy gazowej i w obecności różnych katalizatorów. Prawie 20% wzrost w efektywności utlenienia cyjanków był zaobserwowany dla fotodegradacji cyjankowych kompleksów miedzi. Dodatkowo badano fotodegradację...
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Nitrogen transformations and mass balances in anaerobic/anoxic/aerobic batch experiments with full-scale biomasses from BNR activated sludge systems.
PublicationThe aim of this study was to investigate nitrogen mass balances occurring inside full-scale BNR activated sludge systems, with special attention to colloidal and dissolved organic nitrogen (CON and DON) transformations. For this purpose, laboratory experiments were carried out using process biomass from two large BNR plants in northern Poland. Two parallel batch reactors were operated in a 3-phase (anaerobic/anoxic/aerobic) cycle....
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Nitrogen transformations and mass balances in anaerobic/anoxic/aerobic batch experiments with full-scale biomasses from BNR activated sludge systems.
PublicationThe aim of this study was to investigate nitrogen mass balances occurring inside full-scale BNR activated sludge systems, with special attention to colloidal and dissolved organic nitrogen (CON and DON) transformations. For this purpose, laboratory experiments were carried out using process biomass from two large BNR plants in northern Poland. Two parallel batch reactors were operated in a 3-phase (anaerobic/anoxic/aerobic) cycle....
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Graphene-Coated PVDF Membranes: Effects of Multi-Scale Rough Structure on Membrane Distillation Performance
PublicationGraphene-coated membranes for membrane distillation have been fabricated by using a wet-filtration approach. Graphene nanoplatelets have been deposited onto PVDF membrane surfaces. Morphology and physicochemical properties have been explored to evaluate the changes in the surface topography and related effects on the membrane performance in water desalination. The membranes have been tested in membrane distillation plants by using...
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Experiment-aided virtual prototyping to minimize tool-workpiece vibration during boring of large-sized structures
PublicationThe paper presents the author's method of solving the problems of vi-bration suppression during boring of large-sized workpieces by means of an in-novative method of adjusting the rotational speed of the boring bar. It consists in selecting the spindle speed in accordance with the results of the cutting process simulation. The method includes identification of the model of the finite element method of the boring bar. The Root Mean...
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Role of size scale of ZnO nanoparticles and microparticles on toxicity toward bacteria and osteoblast cancer cells
PublicationThe specific role of size scale, surface capping, and aspect ratio of zinc oxide (ZnO) particles on toxicity toward prokaryotic and eukaryotic cells was investigated. ZnO nano and microparticles of controlled size and mor- phology were synthesized by wet chemical methods. Cytotoxicity toward mammalian cells was studied using a human osteoblast cancer cell line and antibacterial activity using Gram-negative bacteria (Escherichia...
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Images of apples for the use of the Viola-Jones method. Data set no. 2 - grey scale
Open Research DataThe database contains pictures of apples made at different angles, from different sides and containing different varieties. In this way, two bases of apple images were created (each database contains 1,100 images). This set is data set no. 2 - grey scale: processed images in shades of gray. The photos were prepared for the best possible detection process...
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A method of predicting the best conditions for large-size workpiece clamping to reduce vibration in the face milling process
PublicationThe paper presents an innovative method of solving the problem of vibration suppression during milling of large-size details. It consists in searching for the best conditions for clamping the workpiece based on a rapid modal identification of the dominant natural frequencies only and requires repetitive changes in the tightening torque of the clamping screws. Then, by estimating the minimum work of the cutting forces acting in...
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Operational problems of large power diesel engines combusting biofuels, considered togetherwith assessment of their operation
PublicationWithin this article the issue of large power self ignition engines fed with biofuels has been undertaken. The analysis focused mainly on operation problems. There has been noticed some advantages and difficulties associated with the biofuel application to self ignition engines. The research problem has been characterised and the research purposes have been proposed enabling the most profitable formation of energetic features of...
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Quantum chemical modeling (DFT) of active species on the VWO catalyst surface in various redox conditions
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Structural modification and band gap engineering of carbon nano-onions via sulphur doping: Theoretical DFT study
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Ionic liquids: predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution
PublicationPublikacja zawiera modele pozwalające na przewidywanie współczynnika podziału oktanol-woda (log P), rozpuszczalności w wodzie oraz krytycznego stężenia micelizacji (CMC) cieczy jonowych oraz współczynników aktywności anionowej i hydrofobowości w wodzie i w mieszaninie oktanolu z wodą. Modele oparte są na liniowych zależnościach energii swobodnej (LFER) i wykorzystują parametry zmierzone i/lub wyliczone na podstawie funkcjonalnej...
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Analysis of possible application of high-temperature nuclear reactors to contemporary large-output steam power plants on ships
PublicationThis paper is aimed at analysis of possible application of helium to cooling high-temperature nuclear reactor to be used for generating steam in contemporary ship steam-turbine power plants of a large output with taking into account in particular variable operational parameters. In the first part of the paper types of contemporary ship power plants are presented. Features of today applied PWR reactors and proposed HTR reactors...
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Adjusting the Stiffness of Supports during Milling of a Large-Size Workpiece Using the Salp Swarm Algorithm
PublicationThis paper concerns the problem of vibration reduction during milling. For this purpose, it is proposed that the standard supports of the workpiece be replaced with adjustable stiffness supports. This affects the modal parameters of the whole system, i.e., object and its supports, which is essential from the point of view of the relative tool–workpiece vibrations. To reduce the vibration level during milling, it is necessary to...
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Application of the finite element methods in long-term simulation of the multi-physics systems with large transient response differences
PublicationApplication of the Finite Element Method (FEM) and the Multibody Dynamics Method allows analyzing of complex physical systems. Complexity of the system could be related both to the geometry and the physical description of phenomenon. The metod is the excellent tool for analyzing statics or dynamics of the mechanical systems, and permits tracking of Multi Body System (MBS) transient response for the long-term simulations and application...
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Non-toxic fluorine-doped TiO2 nanocrystals from TiOF2 for facet-dependent naproxen degradation
PublicationIn the present study, the photocatalytic degradation of naproxen (NPX), which is a nonsteroidal anti-inflammatory drug (NSAID), frequently detected in drinking water, was investigated. The F-doped TiO2 with defined morphology was successfully obtained from TiOF2 and applied for photocatalytic degradation under UV-vis and visible light. All samples were characterised by X-ray diffraction, scanning electron microscopy, X-ray photoelectron...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublicationIn this work, we report a new type of reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] (1) towards ketones (BDI* = 2,6-diisopropylphenyl-β-methyldiketiminate ligand). In the reaction of 1 with acetone, cyclopentanone or cyclohexanone, a ketone moiety is inserted into Ti–Pphosphanyl or Ti–Pphosphido bonds to form complexes with a new C–P–P moiety, providing [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2-C(Me)2O}] (2a), [(BDI*)Ti(Cl){η2-OC(Me)2P(SiMe3)-PiPr2}]...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublicationThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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Full scale measurements of pressure field induced on the quay wall by bow thrusters – indirect method for seabed velocities monitoring
PublicationThe paper presents the results of full-scale experimental investigation of loads generated on the quay wall by bow thrusters during unberthing of a self-manoeuvring vessel. The presented research allowed for the comparison of the measurements results with generally accepted empirical prediction methods and confirmed the utility of the developed measuring setup for the on-line monitoring of jet induced loads. The conclusions from the...
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Spatial aspects of urban air quality management: Estimating the impact of micro-scale urban form on pollution dispersion
PublicationUrban planning and design solutions affect urban ventilation conditions, thus mitigating the effects of atmospheric pollution. However, these findings are not being implemented in the planning practice to a sufficient extent, partly due to the lack of specific guidelines. Moreover, many urban air quality monitoring (AQM) sites have low represnentativeness and thus do not provide comprehensive data for effective urban air pollution control...
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Simulation of parallel similarity measure computations for large data sets
PublicationThe paper presents our approach to implementation of similarity measure for big data analysis in a parallel environment. We describe the algorithm for parallelisation of the computations. We provide results from a real MPI application for computations of similarity measures as well as results achieved with our simulation software. The simulation environment allows us to model parallel systems of various sizes with various components...
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Large area avalanche photodiodes in X-rays and light detection
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Timing properties of LuAP:Ce studied with large-area avalanche photodiodes
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Large Area Avalanche Photodiodes in X-rays and scintillation detection
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Large area avalanche photodiodes in scintillation and X-rays detection
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OrphaGPT: An Adapted Large Language Model for Orphan Diseases Classification
PublicationOrphan diseases (OD) represent a category of rare conditions that affect only a relatively small number of individuals. These conditions are often neglected in research due to the challenges posed by their scarcity, making medical advancements difficult. Then, the ever-evolving medical research and diagnosis landscape calls for more attention and innovative approaches to address the complex challenges of rare diseases and OD. Pre-trained...
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On the FEM implementation of the large rotation shell theory for elasticanisotropic shells.
PublicationW pracy przedstawiono problemy implementacji MES teorii powłok o dużych obrotach w statycznej, geometrycznie nieliniowej analizie konstrukcji warstwowych. Zwrócono uwagę na właściwą interpretacje rotacyjnych stopni swobody w algorytmie MES. Omówiono wariant dużych i skończonych obrotów. Przedstawiono wyniki obliczeń dla znanego w literaturze przykładu analizy paneli kompozytowej w zakresie dużych obrotów.
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Charge density wave and large nonsaturating magnetoresistance in YNiC2 and LuNiC2
PublicationWe report a study of physical properties of two quasi-low-dimensional metals YNiC2 and LuNiC2 including the investigation of transport, magnetotransport, galvanomagnetic, and specific heat properties. In YNiC2 we reveal two subsequent transitions associated with the formation of weakly coupled charge density wave at TCDW=318K and its locking in with the lattice at T1=275K. These characteristic temperatures follow the previously...
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Equalization of pad loads in large tilting pad thtust bearing
PublicationW pracy przedstawiono przebieg projektowania zmodernizowanego łożyska wzdłużnego hydrogeneratora. Na podstawie eksploatacyjnych danych o zróżnicowaniu temperatury klocków łożyskowych, na drodze obliczeń elasto-termo-hydrodynamicznych, stwierdzono konieczność wyrównania rozkładu obciążenia na poszczególne klocki łożyska. Cel został osiągnięty poprzez wprowadzenie podatnego podparcia segmentów łożyska na sprężynach płytowych, których...
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Charge density wave, enhanced mobility, and large nonsaturating magnetoresistance across the magnetic states of HoNiC2 and ErNiC2
PublicationWe report on magnetotransport and thermoelectric properties of two ternary carbides HoNiC2 and ErNiC2 hosting both charge density wave and long-range magnetic order. In the charge density wave state, both compounds show relatively large magnetoresistance MR ≈ 150% in HoNiC2 and ≈ 70%in ErNiC2 at a magnetic field of 9 T and temperature as low as 2 K. This positive field-linear magnetoresistance shows no signatures of saturation....
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Temperature Effects Explain Continental Scale Distribution of Cyanobacterial Toxins
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Polish Version of the Neighbourhood Environment Walkability Scale (NEWS-Poland)
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Validation of the Polish Version of the Penn Alcohol Craving Scale (PACS)
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International Strategy as the Facilitator of the Speed, Scope, and Scale of Firms’ Internationalization
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