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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Analysis of IMS/NGN Call Processing Performance Using Phase-Type Distributions Based on Experimental Histograms
PublicationThe paper describes our further research done with the proposed analytical and simulation traffic models of the Next Generation Network (NGN), which is standardized for delivering multimedia services with strict quality and includes elements of the IP Multimedia Subsystem (IMS). The aim of our models of a single IMS/NGN domain is to evaluate two standardized call processing performance parameters, which appropriate values are very...
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An Experimental and Numerical Analysis of Water Hammer Phenomenon in Slurries
PublicationThe analysis of slurry transportation in pressure pipelines is important both from practical and theoretical point of view. Due to the nature of the medium, the number of problems arising in the course of design, operation, measurements and mathematical modeling is much higher compared to the cases where the flowing liquid is homogeneous. The equations describing the flow are more complex, and higher number of the parameters is...
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Modelling the time-dependent behaviour of soft soils
PublicationTime-dependence of soft soils has already been thoroughly investigated. The knowledge on creep and relaxation phenomena is generally available in the literature. However, it is still rarely applied in practice. Regarding the organic soils, geotechnical engineers mostly base their calculations on the simple assumptions. Yet, as presented within this paper, the rate-dependent behaviour of soft soils is a very special and important...
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Forced degradation studies of ivabradine and in silico toxicology predictions for its new designated impurities
PublicationAll activities should aim to eliminate genotoxic impurities and/or protect the API againstdegradation. There is a necessity to monitor impurities from all classification groups,hence ivabradine forced degradation studies were performed. Ivabradine was provedto be quite durable active substance, but still new and with insufficient stability data.Increased temperature, acid, base, oxidation reagents and...
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Singlet oxygen-dominated peroxymonosulfate activation by layered crednerite for organic pollutants degradation in high salinity wastewater
PublicationAdvanced oxidation processes have been widely studied for organic pollutants treatment in water, but the degradation performance of radical-dominated pathway was severely inhibited by the side reactions between the anions and radicals, especially in high salinity conditions. Here, a singlet oxygen (1O2)-dominated non-radical process was developed for organic pollutants degradation in high salinity wastewater, with layered crednerite...
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The interactions of monomeric acridines and unsymmetrical bisacridines (UAs) with DNA duplexes: an insight provided by NMR and MD studies
PublicationMembers of a novel class of anticancer compounds, exhibiting high antitumor activity, i.e. the unsymmetrical bisacridines (UAs), consist of two heteroaromatic ring systems. One of the ring systems is an imidazoacridinone moiety, with the skeleton identical to the structural base of Symadex. The second one is a 1-nitroacridine moiety, hence it may be regarded as Nitracrine’s structural basis. These monoacridine units are connected...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublicationWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination
PublicationDeep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with...
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublicationThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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The reduction of auxiliaries power demand: The challenge for electromobility in public transportation
PublicationAn important role in the consumption of electric energy in urban transport are non-traction needs (auxiliaries), the main part of which is heating and air condition (HVAC). Auxiliaries are responsible for almost half of total energy consumption (normal weather conditions) and in the winter (or hot summer) it reaches up to 70% in daily scale. The reduction of energy used for non-traction needs is currently the main challenge related...
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Experimental investigation of joint with positive eccentricity in CFS truss
PublicationDue to technological restrictions, in the case of trusses made of CFS open cross-sections, positive eccentricities in the truss joints have become very frequent. Therefore studies concerning the load-bearing capacity of truss joints with positive eccentricity were undertaken. It was assumed that the resistance of cold-formed steel (CFS) open cross-section truss joints located on compression chords and with positive eccentricity...
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Degradation of Kinematic PPP of GNSS Stations in Central Europe Caused by Medium-Scale Traveling Ionospheric Disturbances During the St. Patrick’s Day 2015 Geomagnetic Storm
PublicationIn solar cycle 24, the strongest geomagnetic storm took place on March 17, 2015, when the geomagnetic activity index was as high as -223 nT. To verify the impact that the storm had on the Global Navigation Satellite System (GNSS)’s positioning accuracy and precision, we used 30-s observations from 15 reference stations located in Central Europe. For each of them, we applied kinematic precise point positioning (PPP) using gLAB software...
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Experimental and numerical analysis of the pyrolysis dynamics of a single wood particle: presentation of the radiographic technique
PublicationPyrolysis is an oxygen-free process for the thermal decomposition of raw materials. The heat conduction and flow of pyrolysis products (i.e., the gas fraction and liquid vapour generated during pyrolysis) influence the process and products. In this work, the influence of the orientation of wooden particle fibres with respect to the direction of the heat source on the dynamics of the process was investigated, where there were two...
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Analysis of IMS/NGN call processing performance using phase-type distributions
PublicationThis work is a continuation of our research on the traffic model dedicated for design and analysis of the Next Generation Network (NGN), which is standardized for distribution of current and future multimedia services based on the IP Multimedia Subsystem (IMS). Our analytical and simulation models allow evaluation of mean Call Set-up Delay E(CSD) as well as mean Call Disengagement Delay E(CDD) in a single domain of IMS/NGN. Ensuring...
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The FEM analysis of pressure installation elements after simulated accidental overheating
PublicationThe paper presents innovative analysis focused on the safety aspects of existing pressure installation operation after overheating accidents. Results presented here can be applied in decision-making process concerning further operation of existing pressure installation after cooling system failure. In this paper the results of FEM analysis performed for a straight pipe and 90 degrees elbow, made of super duplex stainless steel,...
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Mechanical and structural investigations of wings of selected insect species
PublicationThis paper presents research and measurements leading to obtaining the Young’s modulus of wing bearing structures of selected insect species. A small testing machine intended for three-point bending and equipped with instruments registering low forces was constructed for the needs of the experiment. The machine was used to perform numerous bending tests of wings of three species of insects (obtained from a breeding farm): Attacus...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Towards evaluation of the Second Generation Intact Stability Criteria - examination of a fishing vessel vulnerability to surf-riding, based on historical capsizing
PublicationThe Second Generation Intact Stability Criteria (SGISC) are the latest achievements in the field of intact ship stability assessment. The criteria are the result of massive international cooperative efforts and extensive research that lasted more than 15 years. Even though they are based on a solid scientific foundation, the trial period has commenced to collect user experience and further validation. One of possible approaches...
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Heave Plates with Holes for Floating Offshore Wind Turbines
PublicationThe paper presents an innovative solution which is heave plates with holes. The long-known heave plates are designed to damp the heave motion of platforms. They are most often used for Spar platforms. The growing interest in this type of platform as supporting structures for offshore wind turbines makes it necessary to look for new solutions. Based on the available literature and the authors’ own research, it was concluded that...
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The share of investments in gold and oil using the example of selected European stock exchanges– A comparative analysis
PublicationIn this article, optimal investment portfolios with minimal risk and maximum efficiency were calculated. The portfolios were designated for ten selected European stock exchanges, based on the listings of the twenty largest companies in each of those markets. All calculations were made based on company shares only, company shares and investments in gold, shares of companies and investments in crude oil as well as shares of companies...
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Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublicationSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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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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Ocena zasobów oraz weryfikacja granic obszaru ochronnego GZWP nr 133 Młotkowo za pomocą numerycznego modelu przepływu wód podziemnych
PublicationModel Głównego Zbiornika Wód Podziemnych powstał w celu dokonania oceny dostępnych zasobów wód oraz zweryfikowania granic strefy ochronnej. GZWP Młotkowo jest położony w południowej części Pojezierza Krajeńskiego. Ze względu na konieczność weryfikacji granic zbiornika wyznaczonych przez Kleczkowskiego i in. (1990) do badań modelowych przyjęto obszar cztery razy większy niż rozmiar GZWP. W celu osiągnięcia najbardziej wiarygodnych...
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Metoda obliczania skutków wdrożenia strategii zarządzania popytem na energię elektryczną (DSM/DSR) w systemach elektroenergetycznych
PublicationW niniejszej rozprawie poruszono zagadnienie strategii zarządzania popytem na energię elektryczną (DSM/DSR) i sposobów obliczania efektów ich wdrożenia. W związku z tym opisano oczekiwane efekty wdrożenia tych rozwiązań oraz ich zalety i wady. Zaprezentowano i przeanalizowano istniejące już metody obliczania skutków wdrożenia DSM/DSR. Zaproponowano nową metodę, która poprzez formę algorytmu uporządkowuje proces obliczania i oceny...
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ANALIZA AERODYNAMICZNA ŁOPAT NA PRZYKŁADZIE PROJEKTU DWUWIRNIKOWEJ TURBINY WIATROWEJ MAŁEJ MOCY
PublicationW artykule przedstawiono proces projektowania oraz analizy aerodynamicznej łopat turbiny wiatrowej z wykorzystaniem metody BEMT (ang. Blade Element Momentum Theory). Dokonano doboru profili aerodynamicznych oraz opisano procedurę wyznaczania optymalnego rozkładu kątów zwichrowania i długości cięciw profili w funkcji długości łopaty dla założonych parametrów wejściowych. Dokonano obliczenia działających sił oraz generowanej mocy...
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Mechanical behaviour of knit synthetic mesh used in hernia surgery
PublicationPurpose: There is a discussion in literature concerning mechanical properties and modelling of surgical meshes. An important feature of elastic modulus dependency on load history is taken into account in this paper, as implants are subjected to variable loading during human activity. The example of DynaMesh®-IPOM surgical implant is studied. Methods: The analysis is based on failure tension tests and cyclic loading and unloading...
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PROBLEMS OF THE STARTING AND OPERATING OF HYDRAULIC COMPONENTS AND SYSTEMS IN LOW AMBIENT TEMPERATURE (PART IV) MODELLING THE HEATING PROCESS AND DETERMINING THE SERVICEABILITY OF HYDRAULIC COMPONENTS DURING THE STARTING-UP IN LOW AMBIENT TEMPERATURE
PublicationDesigners of hydraulically driven machines and devices are obliged to ensure during design process their high service life with taking into account their operational conditions. Some of the machines may be started in low ambient temperature and even in thermal shock conditions (due to delivering hot working medium to cold components). In order to put such devices into operation appropriate investigations, including experimental...
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The geodetic monitoring of the engineering structure – a practical solution of the problem in 3D space
PublicationThe study raises the issues concerning the automatic system designed for the monitoring of movement of controlled points, located on the roof covering of the Forest Opera in Sopot. It presents the calculation algorithm proposed by authors. It takes into account the specific design and location of the test object. High forest stand makes it difficult to use distant reference points. Hence the reference points used to study the stability...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Designing of Track Axis Alignment with the Use of Satellite Measurements and Particle Swarm Optimization
PublicationDesigning of the track’s alignment is a key issue from the point of view of maintaining of proper geometries. The paper presents a design method for sections of railway line located in the horizontal arch. The method is adapted to the technique of mobile satellite measurements. The general principles of this measurement method have been described in the article. A project's solution has been presented using mathematical notation...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Estimating inequality aversion from subjective assessments of the just noticeable differences in welfare
PublicationResearch background: In Economics, the concept of inequality aversion corresponds with the concept of risk aversion in the literature on making decision under uncertainty. The risk aversion is estimated on the basis of subjective reactions of people to various lottery prospects. In Economics, however, an efficient method of estimating inequality aversion has not been developed yet. Purpose of the article: The main aim of this paper...
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A new type of (TiZrNbTaHf)N/MoN nanocomposite coating: Microstructure and properties depending on energy of incident ions
PublicationA novel (TiZrNbTaHf)N/MoN nanocomposite coatings, which consist of the nitride of the high-entropy alloy and the binary nitride, were synthesized by vacuum-arc deposition at various substrate biases. The elemental composition, chemical bonding state, phase structure, microstructure and mechanical properties of the coatings were studied by high-resolution experimental methods: SIMS, GDMS, XPS, XRD, HR-TEM and nano-indentation. It...
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Thermal efficiency investigations on the self-ignition test engine fed with marine low sulfur diesel fuels
PublicationWithin the article an issues of implementing the new kinds of marine diesel fuels into ships’ operation was described taking into ac-count restrictions on the permissible sulphur content introduced by the International Maritime Organization. This is a new situation for ship owners and fuel producers, which forces the necessity to carry out laboratory research tests on especially adapted engine stands. How to elaborate the method...
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Modelling of saturated, subcooled and post-dryout flow boiling with the energy dissipation based semi-empirical model
PublicationA comprehensive semi-empirical model for saturated, subcooled and post dryout heat transfer is presented based on considerations of energy dissipation in the flow. The fundamental hypothesis in the model is the fact that heat transfer during flow boiling can be treated as a sum of two contributions constituting the total energy dissipation in the flow, namely the energy dissipation due to the shearing flow without the bubbles and...
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The smartest location for an eco-district– investigation of urban spatial energy efficiency
Publicationncreasing awareness concerning environmental aspects of spatial and architectural planning led to more deliberated projects of eco-districts. Located all over the world and constantly being improved, apart from excellent energetical parameters, most of them have one specific characteristic in common, which is location in the outskirts. The aim of this article was to understand the importance of ecological district location depending...
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Deep Learning Optimization for Edge Devices: Analysis of Training Quantization Parameters
PublicationThis paper focuses on convolution neural network quantization problem. The quantization has a distinct stage of data conversion from floating-point into integer-point numbers. In general, the process of quantization is associated with the reduction of the matrix dimension via limited precision of the numbers. However, the training and inference stages of deep learning neural network are limited by the space of the memory and a...
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Effect of carbazole and pyrrolidine functionalization of phenanthroline ligand on ground- and excited-state properties of rhenium(I) complexes. Interplay between 3MLCT and 3IL/3ILCT
PublicationNew rhenium(I) tricarbonyl complexes based on the phenanthroline ligand were designed and synthesized to investigate the role of carbazole (cbz) and pyrrolidine (pyrr) substituents in determining thermal, electrochemical and optoelectronic properties. Both pyrr and cbz are electron-releasing substituents, but they differ in the steric hindrance and electron delocalization ability. The impact of pyrr and cbz on ground- and excited-state...
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The impact of initial and boundary conditions on severe weather event simulations using a high-resolution WRF model. Case study of the derecho event in Poland on 11 August 2017
PublicationPrecise simulations of severe weather events are a challenge in the era of changing climate. By performing simulations correctly and accurately, these phenomena can be studied and better understood. In this paper, we have verified how different initial and boundary conditions affect the quality of simulations performed using the Weather Research and Forecasting Model (WRF). For our analysis, we chose...
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Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters
PublicationThe collision of two or more liquid jets may provide considerable atomisation and efficient mixing of injected substances at the same time. This phenomenon is used, among others, in rocket engines, where the fuel and oxidiser are introduced separately and almost immediately mixed through self-impingement. Depending on the injection and operating conditions, diverse configurations of impinging jets are used, such as doublets,...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Investigations of Energy Conversion and Surface Effect for Laser-Illuminated Gold Nanorod Platforms
PublicationAchieving a quick temperature increase is a burning issue for biophysical applications, like germ inactivation and tumor ablation, and for energy performances, like solar collectors and steam generators. Based on the plasmon resonance phenomenon, noble metallic nanoparticles have emerged as promising weapons due to their very high biocompatibility, optical properties, and high surface-to-volume ratio, increasing energy conversion...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Novel analysis methods of dynamic properties for vehicle pantographs
PublicationTransmission of electrical energy from a catenary system to traction units must be safe and reliable especially for high speed trains. Modern pantographs have to meet these requirements. Pantographs are subjected to several forces acting on their structural elements. These forces come from pantograph drive, inertia forces, aerodynamic effects, vibration of traction units etc. Modern approach to static and dynamic analysis should...