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Search results for: LARGE-SCALE DFT
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Two Time-Scale Hierarchical Control of Integrated Quantity and Quality in Drinking Water Distribution Systems
PublicationThe paper considers a feedback optimising control of drinking water distribution systems (DWDS). Although the optimised pump and valves scheduling and disinfectant injection control attracted considerable attention over last two decades most of the contributions were limited to an open-loop optimisation repetitively performed during the DWDS operation. Also, while a strong interaction between the water quantity and quality exists...
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Path integrals formulations leading to propagator evaluation for coupled linear physics in large geometric models
PublicationReformulating linear physics using second kind Fredholm equations is very standard practice. One of the straightforward consequences is that the resulting integrals can be expanded (when the Neumann expansion converges) and probabilized, leading to path statistics and Monte Carlo estimations. An essential feature of these algorithms is that they also allow to estimate propagators for all types of sources, including initial conditions....
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Limits of enhanced of macro- and meso-scale continuum models for studying size effect in concrete under tension
PublicationThe paper investigates a mechanical quasi-static size effect in concrete during splitting tension at the macro- and meso-level. In experiments, five different diameters of cylindrical concrete specimens were tested. Twodimensional plane strain finite element (FE) simulations were carried out to reproduce the experimental size effect. The size effect in experiments by Carmona et al. was also simulated. Two enhanced continuum concrete...
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Artificial intelligence support for disease detection in wireless capsule endoscopy images of human large bowel
PublicationIn the work the chosen algorithms of disease recognition in endoscopy images were described and compared for theirs efficiency. The algorithms were estimated with regard to utility for application in computer system's support for digestive system's diagnostics. Estimations were achieved in an advanced testing environment, which was built with use of the large collection of endoscopy movies received from Medical University in Gdańsk....
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The Influence of Selecting Regions from Endoscopic Video Frames on The Efficiency of Large Bowel Disease Recognition Algorithms
PublicationThe article presents our research in the field of the automatic diagnosis of large intestine diseases on endoscopic video. It focuses on the methods of selecting regions of interest from endoscopic video frames for further analysis by specialized disease recognition algorithms. Four methods of selecting regions of interest have been discussed: a. trivial, b. with the deletion of characteristic, endoscope specific additions to the...
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Implementing the consumer-based brand equity scale for beer brands – a Tyskie and Żywiec case study
PublicationThe concept and management of brand equity is of great importance to scholars and managers. In this article, brand equity is approached from the consumers’ point of view i.e., consumer-based brand equity (CBBE) in the context of two beer brands offered in Poland – Tyskie and Żywiec. The objective of this article is to demonstrate how managers can implement the CBBE scale as an audit and monitoring instrument to their brands. A...
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The role of colloidal and particulate organic compounds in idenitrification and EBPR occurring in a full-scale activatedsludge system
PublicationThe aim of this study was to determine the immediate effects of slowly biodegradable substrates on the denitrification capability andphosphate release/uptake interactions for a full-scale biomass process from the ''Wschod'' wastewater treatment plant (WWTP) in Gdansk (Poland). Since it is hard to distinguish the slowlybiodegradable substrate in a direct way, a novel procedure based on batch experiments was developed and implemented....
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Small-scale passive emission chamber for screening studies on monoterpene emission flux from the surface of wood-based indoor elements
PublicationAnalysis of literature data published in the last fewyears leads to the conclusion that in the process of assessment of emission flux of organic compounds emitted from different types of equipment and finishing materials, new types of devices, among which small-scale passive emission chambers for the performance of in-situ research are designed and applied on a larger scale. These devices can be successfully used for the assessment...
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Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite
PublicationIn this study, a new degradation path of sunscreen active ingredient, 2-ethylhexyl-4-methoxycinnamate (EHMC) and 4-methoxycinnamic acid (MCA) in the presence of sodium hypochlorite (NaOCl), was discussed. The reaction products were detected using gas chromatography–mass spectrometry (GC-MS). Since HOCl treatment leads to more polar products than EHMC, application of polar extracting agents, dichloromethane and ethyl acetate/n-hexane...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Kompleksy metali przejściowych zawierające ligand R2P-P
PublicationBadania obejmują kompleksy metali przejściowych zawierające ligandy fosfanylofosfinidenowe oraz fosfanylofosfidowe. Kompleksy te są pochodnymi kompleksów fosfinidenowych oraz fosfidowych, gdzie grupa alkilowa została zastąpiona grupą fosfanylową (R’2P). W pracy można wydzielić trzy główne obszary badań. Pierwszym było zbadanie reaktywności R2PP(SiMe3)Li względem diamidowych bądź β-diketiminowych kompleksów cyrkonu zawierających...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublicationHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublicationTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Measuring Consumers' Engagement With Brand-Related Social-Media Content. Development and Validation of a Scale that Identifies Levels of Social-Media Engagement with Brands
PublicationThe purpose of the current study was to develop a scale to measure the consumer's engagement with brand-related social-media content, based on three dimensions established in the framework of an earlier theoretical construct, “Consumer's Online Brand-Related Activities” (Muntinga, Moorman, and Smit, 2011). Qualitative techniques were used to generate an initial pool of items that captured different levels of consumer engagement...
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Woltomierz wektorowy z wykorzystaniem DFT na bazie układu FPGA dla analizatora spektroskopii impedancyjnej
PublicationW pracy zaproponowano i przetestowano nową koncepcję woltomierza wektorowego z wykorzystaniem cyfrowego przetwarzania sygnałów. Obliczenia prowadzone są sukcesywnie z akwizycją próbek sygnałów pomiarowych, bez gromadzenia ich w pamięci, przy zachowaniu wysokiej częstotliwości próbkowania. Wymaganej mocy obliczeniowej dostarcza układ FPGA. Do obliczania transformaty użyto pamięci wzorca sinusa umieszczonej w układzie FPGA oraz 4...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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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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Syntactic modular decomposition of large ontologies with relational database
PublicationSupport for modularity allows complex ontologies to be separated into smaller pieces (modules) that are easier to maintain and compute. Instead of considering the entire complex ontology, users may benefit more by starting from a problem-specific set of concepts (signature of problem) from the ontology and exploring its surrounding logical modules. Additionally, an ontology modularization mechanism allows for the splitting up of...
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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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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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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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Original article Polish normalization of the Body Esteem Scale
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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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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 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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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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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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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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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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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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Structural modification and band gap engineering of carbon nano-onions via sulphur doping: Theoretical DFT study
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Quantum chemical modeling (DFT) of active species on the VWO catalyst surface in various redox conditions
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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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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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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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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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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...