displaying 1000 best results Help
Search results for: WATER CLUSTERS, MOLECULAR INTERACTIONS, HYDROGEN BONDS, AB INITIO CALCULATIONS, ELASTIC SCATTERING, DIRAC-HARTREE-FOCK SELF-CONSISTENT FIELD, GAUSSIAN FUNCTION BASIS SE
-
Influence of Wood Moisture on Strength and Elastic Modulus for Pine and Fir Wood Subjected to 4-point Bending Tests
PublicationThe main purpose of this research paper was to determine the influence of the wood moisture on the strength and elastic modulus of pine and fir wood specimens subjected to the 4-point bending tests. Six bending tests for each wood species and for two different moisture level have been performed. Then, the advanced statistical analysis of the results has been carried out. On the basis of the obtained results, it has been noted that...
-
Cytocompatibility of stabilized black phosphorus nanosheets tailored by directly conjugated polymeric micelles for human breast cancer therapy
PublicationThe novel procedure of few-layer black phosphorus (FLBP) stabilization and functionalisation was here proposed. The cationic polymer PLL and non-ionic PEG have been involved into encapsulation of FLBP to allow sufficient time for further nanofabrication process and overcome environmental degradation. Two different spacer chemistry was designed to bind polymers to tumor-homing peptides. The efficiency of functionalisation was examined...
-
Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublicationZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
-
Technological solutions for boosting hydrogen role in decarbonization strategies and net-zero goals of world shipping: Challenges and perspectives
PublicationFacing the problems concerning greenhouse gas (GHG) emissions from international ocean shipping has meant that the latest regulations of the International Maritime Organization, issued on 1st January 2023, have come into force, with the aim of reducing GHG emissions from maritime activities. Hydrogen has been suggested as an alternative fuel to achieve decarbonization ambitions in the near future. Although hydrogen has been investigated...
-
HYDROGEN PRODUCTION PERFORMANCE IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF NI3AL
PublicationThe main aim of the following paper is mathematical modelling for momentum, heat and mass transfer, which is accompanied by chemical surface reactions of the flow of the mixture helium and methanol. The thermocatalytic devices used for decomposition of hydrocarbons incorporate vertical microchannels coupling at the ends and heated to 500 oC at the walls. The results of the experiment were compared with CFD calculations to calibrate...
-
Fast implementation of FDTD-compatible green's function on multicore processor
PublicationIn this letter, numerically efficient implementation of the finite-difference time domain (FDTD)-compatible Green's function on a multicore processor is presented. Recently, closed-form expression of this discrete Green's function (DGF) was derived, which simplifies its application in the FDTD simulations of radiation and scattering problems. Unfortunately, the new DGF expression involves binomial coefficients, whose computations...
-
Problem of aggregation in dye-DNA interaction, calorimetry studies
PublicationNucleic acids are the biological target for many antimicrobial, antitumor and antiviral drugs. Ligand-DNA interactions can be classified into two major categories: 1. covalent binding, which can provide to intermolecular adducts, 2. physico-chemical interactions, which can be divided into intercalation (e.g. adriamycin) or groove binding (e.g. dystamycin). There are several methods to investigate interactions between drug and DNA....
-
Self-organising maps in the analysis of strains of human abdominal wall to identify areas of similar mechanical behaviour.
PublicationThe study refers to the application of a type of artificial neural network called the Self-Organising Map (SOM) for the identification of areas of the human abdominal wall that behave in a similar mechanical way. The research is based on data acquired during in vivo tests using the digital image correlation technique (DIC). The mechanical behaviour of the human abdominal wall is analysed during changing intra-abdominal pressure....
-
A Measurement System for Quasi-Spectral Determination of Absorption and Scattering Parameters of Veterinary Tissue Phantoms
PublicationThis paper describes the construction of a system for the quasi-spectral determination of absorption and scattering parameters of animal tissue phantoms. Several tissue phantoms, including one reference and two modified for examination, were prepared from polydimethylsiloxane (PDMS). The phantoms were measured using a system based on an integrating sphere and the light sources of wavelengths commonly used for the treatment of various...
-
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...
-
Generalized Savitzky–Golay filters for identification of nonstationary systems
PublicationThe problem of identification of nonstationary systems using noncausal estimation schemes is consid-ered and a new class of identification algorithms, combining the basis functions approach with localestimationtechnique,isdescribed.Unliketheclassicalbasisfunctionestimationschemes,theproposedlocal basis function estimators are not used to obtain interval approximations of the parametertrajectory, but provide a sequence of point...
-
Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
-
RE-SHAPING THE LAND AND WATER CONNECTIONS AND ITS ROLE IN ACHIEVING LANDSCAPE AND ECOLOGICAL SYSTEMS’ CONTINUITY ON THE POST-INDUSTRIAL TERRITORIES
PublicationThis paper delves into recently applied strategies of creating new water areas and modifying the existing ones as a part of the transformation processes of post-industrial territories. It proves that while the pursuit for unique architectural and urban space values remains an important factor contributing to such modifications, they may also play an important role in reclaiming ecological systems continuity. On the basis of theoretical...
-
Hydrological predictors used for vegetation modelling in the lower Biebrza valley 1900-2099
Open Research DataThis data set contains hydrological predictors used for vegetation modelling in the lower Biebrza valley, NE Poland.The predictors were obtained from simulations using integrated hydrological model - HydroGeoSphere, with the Hydraulic Mixing-Cell method.Forcing data for the model were Twentieth Century Reanalysis (20CR) data for the period 1900-2015...
-
Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
-
Występowanie bakterii siarkowych a jakość wód podziemnych ujęcia Osowa
PublicationAbstrakt. Microorganisms that live in groundwater should be considered not only from the sanitary-hygienic point of view but also in terms of adverse changes in groundwater chemistry in the aquifer layer and its negative influence on the installed devices. For these reasons, it is important to correct approach to the problem of bacterial contamination of groundwater. The paper presents selected results of physicochemical and bacteriological...
-
Przygotowanie, realizacja i ocena pomiarów terenowych do identyfikacji oporności hydraulicznej sieci wodociągowej
PublicationW procesie tworzenia komputerowego modelu przepływów (KMP) jednym z wiodących zadań jest przygotowanie i realizacja pomiarów terenowych w celu identyfikacji oporności hydraulicznej czynnej sieci wodociągowej. Motywacją autora do przedstawienia zasad postępowania w tym zakresie jest narastająca niefrasobliwość twórców KMP, którzy w nieuprawniony sposób używają paramodeli do rozwiązywania problemów inżynierskich. W pracy zdefiniowano...
-
Stark effect of atomic helium singlet lines
PublicationWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
-
Assessment of Subsoil Subsidence Under the Railway Surface with the Use of Fuzzy Sets
PublicationThe cause of the subsidence of the railway track is the subsidence of the track bed itself and it is often related to the subsidence of the subsoil. Such settlement leads to: uneven longitudinal railways and track twist. These phenomena have a negative impact on the comfort and safety of driving, and in extreme cases lead to a train derailment. It has been shown that the magnitude of these settlements is determined by many parameters...
-
Measurements of Spectral Spatial Distribution of Scattering Materials for Rear Projection Screens used in Virtual Reality Systems
PublicationRapid development of computing and visualisation systems has resulted in an unprecedented capability to display, in real time, realistic computer-generated worlds. Advanced techniques, including three-dimensional (3D) projection, supplemented by multi-channel surround sound, create immersive environments whose applications range from entertainment to military to scientific. One of the most advanced virtual reality systems are CAVE-type...
-
Virtual spring damper method for nonholonomic robotic swarm self-organization and leader following
PublicationIn this paper, we demonstrate a method for self-organization and leader following of nonholonomic robotic swarm based on spring damper mesh. By self-organization of swarm robots we mean the emergence of order in a swarm as the result of interactions among the single robots. In other words the self-organization of swarm robots mimics some natural behavior of social animals like ants among others. The dynamics of two-wheel robot...
-
Communication Model Order Reduction in Hybrid Methods Involving Generalized Impedance Matrix
PublicationA novel strategy for the efficient analysis of frequency-domain scattering electromagnetic problems in open and closed domains is presented. A fully automatic model-order reduction technique, called the enhanced reduced-basis method, is applied to increase the efficiency of the hybrid approach, which combines the finite-element and mode-matching methods. Numerical tests show that the proposed algorithm yields reliable and highly...
-
Quenching effects in organic electroluminescence
PublicationWe examine various electronic processes that underlie the quenching of the emission from highly efficient phosphorescent and electrophosphorescent organic solid-state molecular systems. As an example, we study the luminescent efficiencies from the phosphorescent iridium (III) complex, fac tris (2-phenylpyridine) iridium [(Ir (ppy)3] doped into a diamine derivative doped polycarbonate hole-transporting matrix and in the form...
-
Low-energy interactions related to atmospheric and extreme conditions
PublicationThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
-
Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
-
The effect of pre-hydrogen charging on corrosion behaviour of superduplex stainless steel welded joints
PublicationThe paper presents results of research undertaken to determine the influence of hydrogen on passivity and corrosion resistance of 2507 super duplex stainless steel welded joints. Butt welded joints were made with low heat input using flux corded arc welding (FCAW) method. Coupons of 5.0 x 5.0 mm were cut from the welded joints containing weld metal (WM), heat affected zone (HAZ) and parent metal (PM). Hydrogen was introduced...
-
ENVIRONMENTAL DEGRADATION OF DISSIMILAR AUSTENITIC 316L AND DUPLEX 2205 STAINLESS STEELS WELDED JOINTS
PublicationThe paper describes structure and properties of dissimilar stainless steels welded joints between duplex 2205 and austenitic 316L steels. Investigations were focused on environmentally assisted cracking of welded joints. The susceptibility to stress corrosion cracking (SCC) and hydrogen embrittlement was determined in slow strain rate tests (SSRT) with the strain rate of 2.2 × 10–6 s–1. Chloride-inducted SCC was determined in the...
-
Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
-
On the Bending of Multilayered Plates Considering Surface Viscoelasticity
PublicationWe discuss the bending resistance of multilayered plates taking into account surface/interfacial viscoelasticity. Within the linear surface viscoelasticity we introduce the surface/interfacial stresses linearly dependent on the history of surface strains. In order to underline the surface viscoelasticity contribution to the bending response we restrict ourselves to the elastic behaviour in the bulk. Using the correspondence principle...
-
Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
-
Analysis of magnetic field inside thin-layer ferromagnetic objects
PublicationResults of the numerical analysis of the magnetic field inside an infinitely long, thin-layer ferromagnetic pipe with and without a barrier were presented in this paper. Two wires with current symmetrically placed on two sides of the pipe are the sources of magnetic field. Numerical calculations for the quasi-steady state for chosen frequency band were carried out in the Flux 2D.
-
Experimental investigation of Steel–Concrete–Polymer composite barrier for the ship internal tank construction
PublicationTransportation of dangerous cargo by ships demands ensuring an appropriate protection level in case of an accident. Two of the most dangerous accident types resulting in an oil spill are grounding and ship to ship collision. The article presents results of research on a new composite construction for a ship hull that increases structural safety during collision. The concept of semi-elastic Steel–Concrete–Polymer structure is presented....
-
Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
-
Income obtained according to particular rates only by taxpayers conducting non-agricultural business activity 2015
Open Research DataTaxation in the form of a lump sum on recorded revenues does not apply to certain types of activity, regardless of their size. We are talking about taxpayers who achieve revenue in whole or in part, among others from on account of running pharmacies, activities in the field of buying and selling foreign exchange values, activities in the field of trade...
-
Optimizing the process of railway geometrical layout designing with multi-criteria assessment method
PublicationThe paper presents the main assumptions of the Multi-criteria assessment method used in process of upgrading the railway geometrical layout. The advantages of metaheuristic search were described. The criteria influencing the investment were defined. The fitness function used in the analysis was described. The example of using the optimization algorithm with the help of self developed computer software was described.
-
Evidence for SrHo2O4 and SrDy2O4 as model J1- J2 zigzag chain materials
PublicationNeutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations.Our measurements indicate that competing interactions of the zigzag chain, combinedwith...
-
Radar technique in application of interlayer identification connections
PublicationOne of important issues in pavement construction is to ensure that layers applied directly one on top of the other make up a continuous whole and form an integral construction complex. An appropriate interlayer connection plays here significant role ensuring proper transmission of distortions generated by wheels of vehicles to lower layers and preventing water penetration between the layers. In case of damaged pavements where lack...
-
Low energy inelastic electron scattering from carbon monoxide: II. Excitation of the b3Σ+, j3Σ+, B1Σ+, C1Σ+ and E1Π Rydberg electronic states
PublicationIn this second part of a two part paper (first part: Zawadzki et al (2020 J. Phys. B: At. Mol. Opt. Phys. 53 165201)) we present differential scattering cross sections for excitation of several Rydberg electronic states of carbon monoxide by electron impact. The first part concerned the low-lying valence states of CO. In the present study cross sections are obtained experimentally using low-energy electron energy-loss spectroscopy...
-
Influence of water and mineral oil on the leaks in satellite motor commutation unit clearances
PublicationThe article describes the flow rates of mineral oil and water flowing, as working media, through the commutation unit of a hydraulic satellite motor. It is demonstrated that geometrical dimensions of commutation unit clearances change as a function of the machine shaft rotation angle. Methods for measuring the rate of this flow and the pressure in the working chamber are presented. The results of pressure measurements in the working...
-
DNA methylation in cancer development, diagnosis and therapy-multiple opportunities for genotoxic agents to act as methylome disruptors or remediators
PublicationThe role of DNA methylation and recently discovered hydroxymethylation in the function of the human epigenome is currently one of the hottest topics in the life sciences. Progress in this field of research has been further accelerated by the discovery that alterations in the methylome are not only associated with key functions of cells and organisms, such as development, differentiation and gene expression, but may underlie a number...
-
Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
-
Visualization of a lifeboat motion during lowering along ship’s side
PublicationThis paper presents description of a computer program for motion visualization of a lifeboat lowered along ship’s side. The program is a post-processor which reads results of numerical calculations of simulated objects’ motions. The data is used to create scene composed of 3D surfaces to visualize mutual spatial positions of a lifeboat, ship’s side and water waving surface. Since the numerical data contain description of a simulation...
-
Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublicationDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
-
Magnetic signatures of land vehicles
PublicationThe results of numerical simulations of the magnetic field surrounding of land vehicles' models have been presented in this paper. Vehicle containing of ferromagnetic elements distorts the Earth's magnetic field. This distortion can be measured by magnetometers. It is possible to detect and identify an object on the basis of its magnetic signature.
-
Using Minimum Actuators to Control Shape and Stress of a Double Layer Spherical Model Under Gravity and Lateral Loadings
PublicationSpherical domes are picturesque structures built in developed countries to attract tourists. Due to horizontal and vertical overloading, the structures’ attractive shapes may be disturbed, and some members' stress may exceed the elastic level. In this paper, the shape and stress of a deformed double-layer spherical numerical model due to simultaneous lateral and vertical loadings are controlled, meanwhile, the number of actuators...
-
Antibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers
PublicationAromatic heptaene macrolides (AHMs) belong to the group of polyene macrolide antifungal antibiotics. Members of this group were the first to be used in the treatment of systemic fungal infections. Amphotericin B (AmB), a non-aromatic representative of heptaene macrolides, is of significant clinical importance in the treatment of internal mycoses. It includes the all-trans heptaene chromophore, whereas the native AHMs contain two...
-
Two-particle entropy and structural ordering in liquid water
PublicationEntropies of simple point charge (SPC) water were calculated over the temperature range 278-363 K using the two-particle correlation function approximation. Then, the total two-particle contribution to the entropy of the system was divided into three parts, which we call translational, configurational, and orientational. The configurational term describes the contribution to entropy, which originates from spatial distribution of...
-
Green adsorbents and solvents in food analysis
PublicationGreen analytical chemistry aims to minimize the negative impact of analytical procedures on the environment and human health. This can be achieved through the use of non-toxic and environmentally friendly reagents. Classical green solvents include water, ethanol, acetone, and supercritical fluids. Water has been used for the extraction of water-soluble compounds (sugars, amino acids). Ethanol and acetone have been used for the...
-
Effect of the welding environment and storage time of electrodes on the diffusible hydrogen content in deposited metal
PublicationIn the study the glycerin displacement method was used for determination of diffusible hydrogen content in deposited metal. Specimens were welded in the air and in the water with covered rutile electrodes. The first part of the specimens was made immediately after opening the package of the electrodes. The electrodes were then stored in opened packages in laboratory conditions that allowed for contact with the air for three years....
-
Analytical Expression for the Time-Domain Discrete Green's Function of a Plane Wave Propagating in the 2-D FDTD Grid
PublicationIn this letter, a new closed-form expression for the time-domain discrete Green's function (DGF) of a plane wave propagating in the 2-D finite-difference time-domain (FDTD) grid is derived. For the sake of its verification, the time-domain implementation of the analytic field propagator (AFP) technique was developed for the plane wave injection in 2-D total-field/scattered-field (TFSF) FDTD simulations. Such an implementation of...