Filtry
wszystkich: 1190
wybranych: 1042
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: ADME/TOX CALCULATIONS
-
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
PublikacjaPrecise 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...
-
Theoretical analysis and experimental tests of tilting pad journal bearings with shoes made of polymer material and low-boiling liquid lubrication
PublikacjaSelecting the appropriate bearing system for the rotor requires a good knowledge of the available solutions and the operating conditions of the machine. For newly designed machinery operating in adverse conditions, selecting bearings that ensure correct and long-lasting operation can be extremely challenging. Difficulties in- crease when the machine’s operating parameters are beyond the technical capabilities of available technical solutions....
-
Reduction of CO2 Emissions from Offshore Combined Cycle Diesel Engine-Steam Turbine Power Plant Powered by Alternative Fuels
PublikacjaDiverse forms of environmental pollution arise with the introduction of materials or energy that exert adverse effects on human health, climate patterns, ecosystems, and beyond. Rigorous emission regulations for gases resulting from fuel combustion are being enforced by the European Union and the International Maritime Organization (IMO), directed at maritime sectors to mitigate emissions of SOx, NOx, and CO2. The IMO envisions...
-
Effect of wet Hydrogen Sulfide on Carbon Steels Degradation in Refinery Based on Case Study
PublikacjaMaterial degradation caused by wet hydrogen sulfide (Wet H2S) is one of the major issues in refineries. Carbon steel is the main construction material used in refineries and is subjected not only to thickness loss but the hydrogen is the major concern. H2S leads to high atomic hydrogen penetration in steel which causes degradation in the form of blistering and/or cracking (HIC/SOHIC) and stress cracking in the area of welds and...
-
Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
-
Satellite Laser Ranging technique as a tool for the determination of the Schwarzschild, de Sitter and Lense-Thirring effects
PublikacjaSatellite Laser Ranging (SLR) is a modern technique used in various research areas and applications related to geodesy and geodynamics. It is commonly used for tasks such as establishing the International Terrestrial Reference Frame (ITRF), monitoring Earth Orientation Parameters (EOP), determining the geocenter, measuring fundamental physical constants, calibrating microwave tracking techniques, conducting time transfer experiments,...
-
Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe 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...
-
Investigations of Energy Conversion and Surface Effect for Laser-Illuminated Gold Nanorod Platforms
PublikacjaAchieving 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...
-
A Concept for Safe and Less Expensive Acceleration of a Marine Steam Turbine Start-up
PublikacjaThis paper analyses the issue of accelerated start-up of a marine steam turbine, which is an important problem because the start-up of a steam machine involves the combustion of fuel that is not transformed into useful energy. To find novel technologies that offer improvements in this aspect is essential due to restrictions on reducing ship emissions. Thus, the shorter the start-up time, the better for the environment and economy....
-
A LUMPED-CIRCUIT MODEL OF CIRCULAR PISTON TRANSDUCER FOR MODELING ITS PERFORMANCE IN DUAL FREQUENCY OPERATING MODES
PublikacjaThe paper presents novel network equivalent circuit of piezoceramic circular disc transducer that takes into account thickness and ra dial mode of vibrations. The starting point of the analysis is 4-port description of circular disc element representing the solution of wave equation set in radial and thickness directions. Th e approximate solution for harmonic case is represented in the form of 4x4 matrix, which is syn thesized...
-
Determination of rectification corrections for semi gantry crane rail axes in the local 3D coordinate system
PublikacjaElectronic tacheometers are currently the standard instruments used in geodetic work, including also geodetic engineering measurements. The main advantage connected with this equipment is among others high accuracy of the measurement and thus high accuracy of the final determinations represented for example by the points’ coordinates. One of many applications of the tacheometers is the measurement of crane rail axes. This measurement...
-
Simplified Numerical Model for Transient Flow of Slurries at Low Concentration
PublikacjaRapid transients are particularly dangerous in industrial hydro-transport systems, where solid-liquid mixtures are transported via long pressure pipelines. A mathematical description of such flow is difficult due to the complexity of phenomena and difficulties in determining parameters. The main aim of the study was to examine the influence of the simplified mixture density and wave celerity description on satisfactory reproduction...
-
Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
-
Multi-layered mineral glass units used as viewport elements of underwater ship structures
PublikacjaIn the paper, Authors deals with viewport elements of underwater marine constructions. If a single-plate viewport constructions are considered, big thicknesses of the glass plate are required to resist the pressure. To build the viewports from the commercially accessible glass panes, multi-layered glass units are proposed in the paper. Numerical calculations are presented, summarized and compared with experimental tests. Focusing...
-
Mechanical behaviour of knit synthetic mesh used in hernia surgery
PublikacjaPurpose: 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...
-
Designing of Track Axis Alignment with the Use of Satellite Measurements and Particle Swarm Optimization
PublikacjaDesigning 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...
-
Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn 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...
-
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublikacjaAbstract 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...
-
Modelling Long‐Term Transition from Coal‐Reliant to Low‐Emission Power Grid and District Heating Systems in Poland
PublikacjaEnergy systems require technological changes towards climate neutrality. In Poland, where the power system is dominated by outdated coal-fired power plants, efforts to minimize the environmental impact are associated with high costs. Therefore, optimal paths for the development of the energy sector should be sought in order to achieve ambitious long-term strategic goals, while minimizing the negative impact on the consumers’ home...
-
Marine traffic risk modelling – an innovative approach and a case study
PublikacjaThis paper presents a model to analyse the risk of two common marine accidents: collision and grounding. Attention is focused on oil tankers since they pose the highest environmental risks. A case study in selected areas of the Gulf of Finland in ice-free conditions is presented. The model utilizes a formula for risk calculation that considers both the probability of an unwanted event and its consequences. The model can be decomposed...
-
PTD4 Peptide Increases Neural Viability in an In Vitro Model of Acute Ischemic Stroke
PublikacjaIschemic stroke is a disturbance in cerebral blood flow caused by brain tissue ischemia and hypoxia. We optimized a multifactorial in vitro model of acute ischemic stroke using rat primary neural cultures. This model was exploited to investigate the pro-viable activity of cell-penetrating peptides: arginine-rich Tat(49–57)-NH2 (R49KKRRQRRR57-amide) and its less basic analogue, PTD4 (Y47ARAAARQARA57-amide). Our model included glucose...
-
PREDICTION OF SHIP MOTIONS IN IRREGULAR WAVES BASED ON RESPONSE AMPLITUDE OPERATORS EVALUATED EXPERIMENTALLY IN NOISE WAVES
PublikacjaThe most common methods for predicting ship roll motions in a specified sea state are direct measurements of motions in a representative irregular wave realisation (time domain) or calculations of motions from response amplitude operators (RAOs) in the frequency domain. The result of the first method is valid only for the tested sea state, whilst the second method is more flexible but less accurate. RAO-based predictions are calculated...
-
Fast Real-Time RDFT- and GDFT-Based Direct Fault Diagnosis of Induction Motor Drive
PublikacjaThis paper presents the theoretical analysis and experimental verification of a direct fault harmonic identification approach in a converter-fed electric drive for automated diagnosis purposes. On the basis of the analytical model of the proposed real-time direct fault diagnosis, the fault-related harmonic component is calculated using recursive DFT (RDFT) and Goertzel DFT (GDFT), applied instead of the full spectrum calculations...
-
Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives
PublikacjaIn this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L....
-
Rigorous numerics for critical orbits in the quadratic family
PublikacjaWe develop algorithms and techniques to compute rigorous bounds for finite pieces of orbits of the critical points, for intervals of parameter values, in the quadratic family of one-dimensional maps fa(x)=a−x2. We illustrate the effectiveness of our approach by constructing a dynamically defined partition P of the parameter interval Ω=[1.4,2] into almost 4 million subintervals, for each of which we compute to high precision the...
-
Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
PublikacjaABSTRACT Laser illuminated gold nanoparticles (AuNPs) efficiently absorb light and heat up the surrounding medium, leading to versatile applications ranging from plasmonic catalysis to cancer photothermal therapy. Therefore, an in-depth understanding of the thermal, optical, and electron induced reaction pathways is required. Here, the electrophilic DNA nucleobase analog 5-Bromouracil (BrU) has been used as a model compound to...
-
Subcritical Thermodynamic Cycles with Organic Medium and Isothermal Expansion
PublikacjaThe efffciencies of the Organic Rankine Cycle (ORC) are not very high and only very seldom do they exceed 20%. The increase and optimization of initial parameters and certain modifications of the thermodynamic cycle make it possible to overcome these drawbacks. A new modified cycle has been described and analyzed in detail in the paper. Similarly to the Ericsson cycle for gas turbines, isothermal expansion in the turbine is suggested...
-
The mechanisms of degradation of titanium dental implants
PublikacjaTitanium dental implants show very good properties, unfortunately there are still issues regarding material wear due to corrosion, implant loosening, as well as biological factors—allergic reactions and inflammation leading to rejection of the implanted material. In order to avoid performing reimplantation operations, changes in the chemical composition and/or modifications of the surface layer of the materials are used. This research...
-
Iridium 5d -electron driven superconductivity in ThIr3
PublikacjaA polycrystalline sample of superconducting ThI r 3 was obtained by arc-melting Th and Ir metals. Powder x-ray diffraction revealed that the compound crystalizes in a rhombohedral crystal structure (R-3m, s.g. #166) with the lattice parameters: a = 5.3394 ( 1 ) Å and c = 26.4228 ( 8 ) Å . Normal and superconducting states were studied by magnetic susceptibility, electrical resistivity, and heat capacity measurements. The results...
-
FLUID BED COATING OF MINITABLETS AND PELLETS WITH OPTIMIZATION OF THE PROCESS BASED ON TAGUCHI METHOD
PublikacjaSmall particles like pellets are coated in fluid bed systems. This method can be also feasible for minitablets but the selection of optimal process parameters is complicated. The aim of the research was to optimize the coating process for minitablets and to compare the conditions required for pellets. Minimum fluidization velocities (umf) for 2.0 and 2.5 mm minitablets and 0.7-0.8 mm or 1.0-1.25 mm pellets were determined experimentally....
-
Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublikacjaRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
-
Towards a multi-basin SWAT model for the migration of nutrients and pesticides to Puck Bay (Southern Baltic Sea)
PublikacjaBackground This paper analyzes the impact of changes in fertilization on crop yields and the runoff of nutrients from a small agricultural catchment (176 km2) to a shallow bay, using the SWAT model. Puck Bay is part of the Gulf of Gdansk and belongs to the Baltic Sea. The whole area of Puck Bay (364 km2) is protected (Natura 2000) yet despite this it suffers from eutrophication problems due to the relatively minimal depth and...
-
Probabilistic analysis of settlements under a pile foundation of a road bridge pylon
PublikacjaThe paper addresses the reliability change of a road bridge pile foundation due to the unpredictable increase of settlements in time. The analysis is based on the Rędziński Bridge in Wrocław, Poland, its design assumptions, and monitoring results. The bridge foundation rests on a multi-layered subsoil assumed random. The Finite Element model of the subgrade is generated in ZSoil® software. To simplify the probabilistic approach,...
-
BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublikacjaBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
-
Multistatyczny, Dopplerowski System określania położenia i prędkości ruchomych celów w wodzie
PublikacjaW omawianym w pracy multistatycznym, dopplerowskim systemie określania położenia i prędkości ruchomych celów w wodzie źródłem sygnału są dwa nadajniki emitujące sinusoidalne, akustyczne fale ciągłe o różnych częstotliwościach, które po odbiciu od ruchomego celu są obierane przez cztery hydrofony. W artykule przedstawiono analize teoretyczna efektu Dopplera, na którym oparte jest działanie systemu oraz metodę rozwiązania głównych...
-
Dobór rodzaju funkcjonalnego PG asfaltów według metody Superpave w zależności od stref klimatycznych w Polsce.
PublikacjaObecnie w Polsce, podobnie jak i w pozostałych krajach Unii Europejskiej, asfalty drogowe są badane i klasyfikowane głównie w oparciu o wynik oznaczenia penetracji w temperaturze 25ºC niezależnie od warunków klimatycznych, w jakich potem mają one pracować w nawierzchni drogowej. Pod koniec ubiegłego wieku w ramach amerykańskiego programu SHRP opracowano i wdrożono nowy system klasyfikacji asfaltów. Ideą wprowadzenia nowego systemu...
-
MODELOWANIE MATEMATYCZNE PRZEGRÓD LODOWYCH
PublikacjaW celu ochrony przed niebezpiecznym zjawiskiem zatoru lodowego opracowano szereg metod, które można podzielić na metody czynne i bierne. Pierwsza grupa obejmuje działania techniczne prowadzące do mechanicznego lub termicznego usuwania lodu i neutralizacji zatorów. Wykorzystuje się w tym calu głównie lodołamacze lub innego typu jednostki pływające. Do metod biernych zalicza się przede wszystkim przegrody lodowe budowane w celu stabilizacji...
-
Wpływ zmian dopuszczalnych wartości parametrów geometrycznych i kinematycznych na podatność modernizacyjną układów torowych
PublikacjaPodatnością modernizacyjną nazywamy stopień przystosowania analizowanego odcinka linii kolejowej do zmiany prędkości eksploatacyjnej. Skala możliwych zmian prędkości (w sensie jej zwiększenia) jest wypadkową istniejącego układu geometrycznego linii w planie, ograniczeń lokalizacyjnych oraz dopuszczalnych wartości parametrów geometrycznych i inematycznych. Jakiekolwiek zmiany tych ostatnich wpływają bezpośrednio na obliczenie elementarnych...
-
Quantitative study of free convective heat losses from thermodynamic partitions using Thermal Imaging
PublikacjaThe following paper presents a simple method of determining the presence, distribution and values of heat losses from external building walls as thermodynamic partitions using a Thermal Imaging Camera (TIC). According to Fourier's equation, the value of heat loss is proportional to the temperature gradient ∂t/∂y|y=0 in air in the y direction perpendicular to the heated surface. Unfortunately, air temperature cannot be measured...
-
Taurine as a water structure breaker and protein stabilizer
PublikacjaThe enhancing effect on the water structure has been confirmed for most of the osmolytes exhibiting both stabilizing and destabilizing properties in regard to proteins. The presented work concerns osmolytes, which should be classified as “structure breaking” solutes: taurine and N,N,N-trimethyltaurine (TMT). Here, we combine FTIR spectroscopy, DSC calorimetry and DFT calculations to gain an insight into the interactions between...
-
Analysis of pavement structure sensitivity to passage of oversized heavy duty vehicle in terms of bearing capacity
PublikacjaOversized heavy duty vehicles occur in traffic very rarely but they reach extremely high weights, even up to 800 tonne. The detrimental impact of these vehicles on pavement structure is much higher than in case of commercial vehicles that comprise typical traffic, thus it is necessary to assess the sensitivity of pavement structure to passage of oversized vehicles. The paper presents results of sample calculations of load equivalency factor...
-
Historical carpentry corner log joints—Numerical analysis within stochastic framework
PublikacjaThe paper presents the results of numerical analysis performed on historical, traditional carpentry corner logjoints of two basic topologies: the short-corner dovetail connection and the saddle notch connection. These types of carpentry joints are commonly used in currently preserved objects of wooden architecture. All connections have been modelled in pinewood, which has been defined in the Finite Element software MSC.Marc/Mentat...
-
Design Methodology for Small Passenger Ships On the Example of the Ferryboat Motława 2 Driven by Hybrid Propulsion System
PublikacjaDynamic development in practically all elds of science and engineering has not passed over shipbuilding . In last years , engineers got to their use computer soware which makes it possible to perform strength and hydrodynamic calculations as well as to visualize design projects in 3 D space [1-4]. At their disposal they have full spectrum of modern solutions associated with the use of advanced materials and technologies [5-7]....
-
Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
-
New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5
PublikacjaIn this work, we present our discovery and characterization of a new kagome prototype structure, KV3Sb5. We also present the discovery of the isostructural compounds RbV3Sb5 and CsV3Sb5. All materials exhibit a structurally perfect two-dimensional kagome net of vanadium. Density-functional theory calculations indicate that the materials are metallic, with the Fermi level in close proximity to several Dirac points. Powder and single-crystal...
-
Cost Analysis of Prefabricated Elements of the Ordinary and Lightweight Concrete Walls in Residential Construction
PublikacjaGlobal economic growth causes an increase in natural resources exploitation, particularly in construction branch. The growing use of electricity contributes to climate change. Therefore, it is necessary to search the solutions, which will allow for reducing natural resources exploitation. One of the many opportunities to do that is the application of the recycled materials. The authors of the given article have analyzed three variants...
-
Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
-
Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes
PublikacjaBoron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD,...
-
Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
-
Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublikacjaPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...