Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
-
Mechanical Strength of MV Ship-switchgear During Fault Arc
PublikacjaIn the paper the analysis of pressure stressed in enclosure during fault arc inside switchgear is pre-sented as well. There is introduced the method based on determining stresses which are sum of tensile stresses (membrane) and deflection stresses. For tensile stresses nalysis the energy method, for unrestrainedly supported rectangular plate, was used. In the further part of the paper, the calculations and measurements results...
-
Different design aspects of an Organic Rankine Cycle turbine for electricity production using a geothermal binary power plant
PublikacjaIn recent years, pressure has been growing to increase the share of renewable energy sources in electricity generation, which may offer opportunities for the development of geothermal energy in regions that have been so far considered unprofitable in this respect. One such country currently undergoing an energy transition is Poland in which low-temperature geothermal resources are currently used for district heating and recreation...
-
Photoinduced K+ Intercalation into MoO3/FTO Photoanode—the Impact on the Photoelectrochemical Performance
PublikacjaIn this work, thin layers of MoO3 were tested as potential photoanodes for water splitting. The influence of photointercalation of alkali metal cation (K+) into the MoO3 structure on the photoelectrochemical properties of the molybdenum trioxide films was investigated for the first time. MoO3 thin films were synthesized via thermal annealing of thin, metallic Mo films deposited onto the FTO substrate using a magnetron sputtering...
-
Pretreatment of Lignocellulosic Materials as Substrates for Fermentation Processes
PublikacjaLignocellulosic biomass is an abundant and renewable resource that potentially contains large amounts of energy. It is an interesting alternative for fossil fuels, allowing the production of biofuels and other organic compounds. In this paper, a review devoted to the processing of lignocellulosic materials as substrates for fermentation processes is presented. The review focuses on physical, chemical, physicochemical, enzymatic,...
-
Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
-
Comparative study of a combined heat and power plant retrofitted by CO2 capture during the combustion of syngas from sewage sludge gasification versus zero-emission combustion of hydrogen produced using renewables
PublikacjaWith ecological requirements aimed at limiting the production of CO2, it is necessary to produce all, or most of the energy from RES. During the transformation process, ecological and highly efficient combustion power plants will be needed. The classic cycle of combined heat and power (CCGT) with green improvements will continue to be one of the most suitable technologies for this task. This article presents the modernization of...
-
Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublikacjaWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
-
Modeling energy consumption of parallel applications
PublikacjaThe paper presents modeling and simulation of energy consumption of two types of parallel applications: geometric Single Program Multiple Data (SPMD) and divide-and-conquer (DAC). Simulation is performed in a new MERPSYS environment. Model of an application uses the Java language with extension representing message exchange between processes working in parallel. Simulation is performed by running threads representing distinct process...
-
Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublikacjaWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
-
Determination of the theoretical and actual working volume of a hydraulic motor
PublikacjaA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
-
Bismuth-based nanomaterials-assisted photocatalytic water splitting for sustainable hydrogen production
PublikacjaThe rapidly increase in the world's population has resulted in a corresponding increase in the energy demand. This demand is largely being met by fossil fuels for power generation, industrial fuel and transportation. However, due to the limited availability of fossil fuels and their negative effects on the environment. The use of fossil fuels results in by-products such as carbon, nitrogen and sulfur oxides which have negative...
-
Bismuth-based nanomaterials-assisted photocatalytic water splitting for sustainable hydrogen production
PublikacjaThe rapidly increase in the world's population has resulted in a corresponding increase in the energy demand. This demand is largely being met by fossil fuels for power generation, industrial fuel and transportation. However, due to the limited availability of fossil fuels and their negative effects on the environment. The use of fossil fuels results in by-products such as carbon, nitrogen and sulfur oxides which have negative...
-
Electronic structure and time-dependent description of rotational predissociation of LiH
PublikacjaThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
-
Synthesis and Characterization of Monometallic (Ag, Cu) and Bimetallic Ag-Cu Particles for Antibacterial and Antifungal Applications
PublikacjaIn this paper, the experimental studies are concerned with the effect of the synthesis parameters on the formation of monometallic Ag and Cu nanoparticles (NPs). We consider the synthesis strategies verification for the bimetallic core-shell and alloy particles preparation. It was successfully obtained by chemical reduction method. The obtained colloidal solution is characterized by the transmission electron microscopy (TEM) with...
-
Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour 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...
-
The assessment of solar photovoltaic in Poland: the photovoltaics potential, perspectives and development
PublikacjaThe following article explains the current condition of the photovoltaics sector both in Poland and worldwide. Recently, a rapid development of solar energy has been observed in Poland and is estimated that the country now has about 700,000 photovoltaics prosumers. In October 2021, the total photovoltaics power in Poland amounted to nearly 5.7 GW. The calculated technical potential of photovoltaics in Poland is 153.484 PJ (42.634...
-
Modelowanie systemów energetycznych wytwarzania energii elektrycznej i ciepła do celów planowania rozwoju - wybrane zagadnienia
PublikacjaSystemy energetyczne wymagają przemian technologicznych w kierunku neutralności klimatycznej. W Polsce, w której systemie elektroenergetycznym i systemach ciepłowniczych dominują przestarzałe elektrownie i ciepłownie węglowe, dążenie do minimalizacji wpływu na środowisko wiąże się z wysokimi kosztami. Dlatego należy szukać optymalnych ścieżek roz-woju energetyki, aby osiągnąć ambitne długoterminowe cele strategiczne, przy minimalizacji...
-
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....
-
Potential Impact of Waterway Development on Cultural Landscape Values: The Case of the Lower Vistula
PublikacjaThe northern (“lower”) section of the Vistula is on the route of two international waterways—E70 and E40. However, the current condition of the riverbed prevents larger vessels from passing through. Plans for the waterway date back to the beginning of the 20th century. Following Poland’s ratification of the European Agreement on Main Inland Waterways of International Importance in 2017, the general concept has been transformed...
-
Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublikacjaWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
-
The Use of Liquid Crystal Thermography in Selected Technical and Medical Applications—Recent Development
PublikacjaThermochromic liquid crystals (TLC) and true-colour digital image processing have been successfully used in non-intrusive technical, industrial and biomedical studies and applications. Thin coatings of TLC at surfaces are utilized to obtain detailed temperature distributions and heat transfer rates for steady or transient processes. Liquid crystals also can be used to make the temperature and velocity fields in liquids visible...
-
ROSANNE Project: New Procedure for Noise Characterisation of Road Surfaces in Europe
PublikacjaROSANNE is a collaborative project in the 7th EU Framework Programme which aims at harmonising measurement methods for skid resistance, noise emission and rolling resistance of road pavements as a preparation for standardization. The project started in November 2013 and is developing and improving standards in the field of working group CEN/TC 227/WG 5. Regarding the influence of the pavement on the road traffic noise emission,...
-
The use of recycled semiconductor material in crystalline silicon photovoltaic modules production - A life cycle assessment of environmental impacts
PublikacjaTo offset the negative impact of photovoltaic modules on the environment, it is necessary to introduce a longterm strategy that includes a complete lifecycle assessment of all system components from the production phase through installation and operation to disposal. Recycling of waste products and worn-out systems is an important element of this strategy. As the conclusions from the previous studies have shown, thermal treatment...
-
Investigating BiMeVOx compounds as potential photoelectrochemical and electrochemical materials for renewable hydrogen production
PublikacjaIn this study, BiMeVOx compounds (where Me: Co, Mo, Ce, Zr) were synthesized and characterized as potential photoelectrochemical materials for solar water splitting, the hydrogen evolution reaction (HER), and oxygen evolution reaction (OER). The analysis confirmed the successful formation of phase BiMeVOx compounds with the desired crystal structure. Among the tested materials, BiCoVOx(800) showed the highest photocurrent density...
-
Novel Structures and Applications of Graphene-Based Semiconductor Photocatalysts: Faceted Particles, Photonic Crystals, Antimicrobial and Magnetic Properties
PublikacjaGraphene, graphene oxide, reduced graphene oxide and their composites with various compounds/materials have high potential for substantial impact as cheap photocatalysts, which is essential to meet the demands of global activity, offering the advantage of utilizing “green” solar energy. Accordingly, graphene-based materials might help to reduce reliance on fossil fuel supplies and facile remediation routes to achieve clean environment...
-
On the Equations of the Surface Elasticity Model Based on the Theory of Polymeric Brushes
PublikacjaMotivating by theory of polymers, in particular, by the models of polymeric brushes we present here the homogenized (continual) two-dimensional (2D) model of surface elasticity. A polymeric brush consists of an system of almost aligned rigid polymeric chains. The interaction between chain links are described through Stockmayer potential, which take into account also dipole-dipole interactions. The presented 2D model can be treated...
-
Distortional buckling of composite thin-walled columns of a box-type cross section with diaphragms
PublikacjaDistortional buckling of axially compressed columns of box-like composite cross sections with andwithout internal diaphragms is investigated in the framework of one-dimensional theory. The channel membersare composed of unidirectional fibre-reinforced laminate. Two approaches to the member orthotropic materialare applied: homogenization based on the theory of mixture and periodicity cells, and homogenization basedon the Voigt–Reuss...
-
Cross-Bonding of MV Cable Lines for Energy Losses Decrease
PublikacjaCurrently, almost all medium voltage cable lines (MV) operate with the return wires earthed at both ends of the cable. Such a way of operation causes that during normal states of operation as well as during disturbances, e.g. short-circuits, in the return wires induce currents whose values mainly depend on the currents flowing in the phase wires. These currents in normal operating states are a source of additional energy losses...
-
Hyaluronic acid/tannic acid films for wound healing application
PublikacjaIn this study, thin films based on hyaluronic acid (HA) with tannic acid (TA) were investigated in three different weight ratios (80HA/20TA, 50HA/50TA, 20HA/80TA) for their application as materials for wound healing. Surface free energy, as well as their roughness, mechanical properties, water vapor permeability rate, and antioxidant activity were determined. Moreover, their compatibility with blood and osteoblast cells was investigated....
-
On local buckling of cold-formed channel members
PublikacjaThe paper deals with local buckling of the compressed flanges of cold-formed thin-walled channel beams subjected to pure bending or axially compressed columns. Arbitrarily shaped flanges of open cross-sections and the web-flange interactions are taken into account. Buckling deformation of a beam flange is described by displacement related to torsion of the flange about the line of its connection with the web. Total potential energy...
-
The effect of external load on ultrasonic wave attenuation in steel bars under bending stresses
PublikacjaThe stress state in deformed solids has a significant impact on the attenuation of an ultrasonic wave propagating through the medium. Measuring a signal with certain attenuation characteristics can therefore provide useful diagnostic information about the stress state in the structure. In this work, basic principles behind a novel attenuation-based diagnostic framework are introduced. An experimental study on steel bars under three-point...
-
Recycling of Waste Rubber by Thermo-Mechanical Treatment in a Twin-Screw Extruder
PublikacjaRecycling of waste tires is a significant issue considering both environmental and economic aspects. One of the leading recycling routes is the shredding of tires resulting in the generation of ground tire rubber. This material can be easily introduced into various polymer matrices as a filler, reducing the use of conventionally applied petroleum-based materials. In such cases, it is essential to ensure sufficient interfacial compatibility,...
-
Phase Change Thermal Energy Storage – The Experience of the Materials Preparation for the Specific Applications.
PublikacjaThermal energy storage and temperature stabilization is very important in many engineering applications. There are three kinds of thermal energy storage: sensible heat storage, latent heat storage and reversible chemical reaction heat storage. Phase change materials (PCM) absorb, store and release large amounts of energy in the form of latent heat, at constant temperature, called the transition temperature. The amount of heat...
-
Cyclic Behavior of Masonry Shear Walls Retrofitted with Engineered Cementitious Composite and Pseudoelastic Shape Memory Alloy
PublikacjaThe behavior of masonry shear walls reinforced with pseudoelastic Ni–Ti shape memory alloy (SMA) strips and engineered cementitious composite (ECC) sheets is the main focus of this paper. The walls were subjected to quasi-static cyclic in-plane loads and evaluated by using Abaqus. Eight cases of strengthening of masonry walls were investigated. Three masonry walls were strengthened with different thicknesses of ECC sheets using...
-
Propagation of Acoustic Disturbances in Shallow Sea
PublikacjaPropagation of acoustic waves in shallow sea differs fundamentally from the same phenomenon occurring in deep sea in view of non-negligible distance from the sea bottom in the first case, where presence of two regions limiting the water layer results in the acoustic pressure distribution induced by a harmonic source has an interferential nature as a result of multi-path propagation of the acoustic signal. These interferential properties...
-
Study of Slip Effects in Reverse Roll Coating Process Using Non-Isothermal Couple Stress Fluid
PublikacjaThe non-isothermal couple stress fluid inside a reverse roll coating geometry is considered. The slip condition is considered at the surfaces of the rolls. To develop the flow equations, the mathematical modelling is performed using conservation of momentum, mass, and energy. The LAT (lubrication approximation theory) is employed to simplify the equations. The closed form solution for velocity, temperature, and pressure gradient...
-
Soiling Effect Mitigation Obtained by Applying Transparent Thin-Films on Solar Panels: Comparison of Different Types of Coatings
PublikacjaDust accumulation on the front cover of solar panels is closely linked to location and orientation of photovoltaic (PV) installation. Its build-up depends on the module tilt angle, frequency of precipitation, humidity, wind strength and velocity, as well as grain size. Additionally, soil composition is determined by solar farm surroundings such as local factories, agricultural crops, and traffic. Over time, molecules of atmospheric...
-
Ball milling induced borophene flakes fabrication
PublikacjaTo fill the knowledge gap for borophene, as the youngest member of the two-dimensional (2D)nanomaterials family, a facile, cost effective, scalable and reproducible fabrication route is still stronglyrequired. Among so far studied techniques the potential of pure mechanical processes such as ballmilling is not explored yet. Therefore, in this contribution, we explore the efficiency...
-
A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
-
Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
-
Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
-
Emerging oxidized and defective phases in low-dimensional CrCl3
PublikacjaTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
-
Meso‐scale analyses of size effect in brittle materials using DEM
PublikacjaThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
-
A new type of (TiZrNbTaHf)N/MoN nanocomposite coating: Microstructure and properties depending on energy of incident ions
PublikacjaA 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...
-
Thermal efficiency investigations on the self-ignition test engine fed with marine low sulfur diesel fuels
PublikacjaWithin 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...
-
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...
-
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...
-
Energy policy and the role of bioenergy in Poland
PublikacjaPrzedstawiono sytuacje energetyczną kraju. Omówiono poszczególne sektory wytwarzania energii oraz zapotrzebowania na energię i paliwa. Omówiono przekształcenia sektorów energetycznych w Polsce na przestrzeni lat 1990-2002. Na tym tle przedstawiono techniczne, ekonomiczne, społeczne i prawne aspekty rozwoju energetyki źródeł odnawialnych a w szczególności opartych o bioenergię. Przedstawiono wnioski dla Polski płynące z dotychczasowych...
-
Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publikacja2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
-
A simplified energy dissipation based model of heat transfer for post-dryout flow boiling
Publikacjamodel for post dryout mist flow heat transfer is presented based on considerations of energy dissipation in the flow. The model is an extension of authors own model developed earlier for saturated and subcooled flow boiling. In the former version of the model the heat transfer coefficient for the liquid singlephase convection as a reference was used, due to the lack of the appropriate model for heat transfer coefficient for the...