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Search results for: free energy calculations
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Inhibition of the granular anammox process by the high concentration of free ammonia.
PublicationHigh concentrations of ammonia and nitrite, typical for reject water treatment in the anammox process with the use of high temperatures and pH, may cause free ammonia (FA) inhibition. In this study, the inhibitory effect of FA on anammox process rate was investigated in a bench-scale sequencing batch reactor (SBR) with granular anammox biomass. Results of the study present that the anammox process could be successfully operated...
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Low-energy positron scattering from gas-phase uracil
PublicationQuantum scattering calculations are presented for the interaction of low energy positrons with the uracil molecule, an important component of biological systems. The rotational elastic and inelastic cross sections and vibrational inelastic cross sections are reported and compared with existing experiments, indicating a general trend of the cross sections different from the experimental findings and in line with what should be expected...
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INWESTYCJE ALTERNATYWNE – OPŁACALNOŚĆ A RYZYKO
PublicationW rozprawie określono pojęcie oraz miejsce inwestycji alternatywnych na rynku inwestycyjnym. Wskazane zostały atrybuty tych inwestycji. Zbudowano klasyfikację inwestycji alternatywnych w podziale na kategorie oraz typy wraz ze wskazaniem powiązań pomiędzy poszczególnymi produktami. Dokonano autorskiego podziału analizowanych inwestycji na aktywne i pasywne. Zbadano stopę zwrotu i ryzyko pięćdziesięciu inwestycji alternatywnych,...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublicationThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Optical fiber aptasensor for label-free bacteria detection in small volumes
PublicationHighly sensitive devices for fast bacteria detection are sought to be developed with the task of quantifying the worldwide problem of pathogenic bacteria and thus helping to take control over spreading bacterial infections. This work concerns a sensing solution based on microcavity in-line Mach-Zehnder interferometer (μIMZI) induced in an optical fiber. Such a device exhibits ultrahigh sensitivity to refractive index changes...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublicationAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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Use of Modified Cuckoo Search algorithm in the design process of integrated power systems for modern and energy self-sufficient farms
PublicationIn the face of increasingly stringent pollutant emission regulations, designing an agricultural holding becomes a difficult challenge of connecting a large number of coefficients that describe an energy system of a farm in regard to its ecological and economic efficiency. One way to cope with this issue is to design an energy self-sufficient farm that integrates various technologies, including renewable energy. However, the selection...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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ANALYSIS OF ENERGY EFFICIENCY IN ELECTRIC DRIVES
PublicationIn this paper energy efficiency in electric drives is analysed. This factor strongly depends on energy parameters - efficiency n and power factor k (in special case cos fi)
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Deep learning for ultra-fast and high precision screening of energy materials
PublicationSemiconductor materials for energy storage are the core and foundation of modern information society and play important roles in photovoltaic system, integrated circuit, spacecraft technology, lighting applications, and other fields. Unfortunately, due to the long experiment period and high calculation cost, the high-precision band gap (the basic characteristic parameter) of semiconductor is difficult to obtain, which hinders the...
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Adapt Your Teacher: Improving Knowledge Distillation for Exemplar-free Continual Learning
PublicationIn this work, we investigate exemplar-free class incremental learning (CIL) with knowledge distillation (KD) as a regularization strategy, aiming to prevent forgetting. KDbased methods are successfully used in CIL, but they often struggle to regularize the model without access to exemplars of the training data from previous tasks. Our analysis reveals that this issue originates from substantial representation shifts in the teacher...
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Diamond investments – Is the market free from multiple price bubbles?
PublicationThe following study aims to investigate whether multiple price bubbles, in which the quoted market price of diamonds significantly deviates from their fundamental value, exist in the diamond market. It was conducted using ADF, SADF and GSADF tests, with the latter found to be an optimal form of evaluating the analysed issue. The presented results support the conclusion that the diamond market is not free from periods defined as...
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Environmental Impacts of Renewable Energy Technologies
PublicationNowadays, fossil fuels are the main sources energy from which electricity is obtained. But these sources will not last forever, so in due course renewable energies will have to replace them in this role. All energy sources have some impact on our environment. Fossil fuels — coal, oil, and natural gas — do substantially more harm than renewable energy sources by most measures, including air and water pollution, damage to public...
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Exploring hydrogen energy systems: A comprehensive review of technologies, applications, prevailing trends, and associated challenges
PublicationExploring hydrogen energy and its associated technologies is a pivotal pathway towards achieving carbon neutrality. This article comprehensively reviews hydrogen production technologies, storage technologies, and end-use applications of hydrogen, based on the input energy source, operating conditions, conversion efficiency, energy density, and unit investment cost. The review also highlights the advantages, disadvantages, and technological readiness...
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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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Energy recovery effectiveness in trolleybus transport
PublicationNowadays the issue of electric energy saving in public transport is becoming a key area of interest whichis connected both with a growth in environmental awareness of the society and an increase in the pricesof fuel and electricity. One of the possibilities to reduce energy consumption in urban public transport isto increase the extent of regenerative braking energy utilization. This can be achieved by its accumulationin the supercapacitors...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Optimisation of cooperation of hybrid renewable energy sources with hydrogen energy storage toward the lowest net present cost
PublicationThe paper presents the results of a technical and economic analysis of the power supply for a model industrial facility based on intermittent renewable energy sources in the form of wind turbines and photovoltaic modules, supplemented with hydrogen energy storage. The adopted power supply strategy assumed the maximisation of self-consumption of self-produced electricity. Six variants were considered, including two with an energy...
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A Numerical Study on Baseline-Free Damage Detection Using Frequency Steerable Acoustic Transducers
PublicationIn structural health monitoring (SHM) a considerable amount of damage detection algorithms based on guided waves (GW) have been developed. Most of them rely on extensive transducer networks, besides preliminary reference measurements of the structures. This originated a growing demand for hardware simplification and cost reduction of the wave-based SHM methods, driving the conception of new solutions enabling both: the reduction...
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Free trade with the former COMECON Countries as Unequal Exchange
PublicationTwo authors of this chapter were born to the East of what was once The Iron Curtain and two to the West. From both angles, the two systems – capitalism and communism – seemed to be as contrary to each other as possible. Few people are aware that in terms of industrial and trade policy, both classical capitalism and communism had a common root in the theories of German economist Friedrich List (1789-1846) (List, 1841). In fact,...
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DEPO: A dynamic energy‐performance optimizer tool for automatic power capping for energy efficient high‐performance computing
PublicationIn the article we propose an automatic power capping software tool DEPO that allows one to perform runtime optimization of performance and energy related metrics. For an assumed application model with an initialization phase followed by a running phase with uniform compute and memory intensity, the tool performs automatic tuning engaging one of the two exploration algorithms—linear search (LS) and golden section search (GSS), finds...
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Composites in energy storing prosthetic feet
PublicationComposites reinforced with carbon and glass fibers have become the commonly used material in the production of energy storing prosthetic feet (ESPF/elastic feet prostheses). Their properties ensure a stable and light structure that allows for accumulation, storage and release of energy during walking, thus ensuring an increase in gait efficiency. Depending on the modification of the composite in terms of fiber selection, their...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Photocatalysts for Solar Energy Conversion
PublicationPhotocatalytic oxidation over suspended solid photocatalysts (e.g., titanium dioxide) has been proposed as a sustainable process for treatment and purification of water and wastewater as well as the process for photoconversion of solar energy to hydrogen, methane, and other low hydrocarbons. Solar radiation could be used to drive heterogeneous electrochemical reactions at the surface of an optically active photocatalyst (e.g.,...
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Energy Consumption Analysis Methods in Industry
PublicationThis paper overviews applied methods to evaluate energy consumption in Industry. The most important law regulations are presented, which decide on the necessity to conduct an effec - tive energetic economy. Basic assumptions are defined to calculate direct and cumulative energy consumption. The pros and cons of using each method are presented.
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Balancing energy processes in turbine engines
PublicationThe article discusses the issue of balancing energy processes in turbine engines in operation in aeronautic and PDULQHSURSXOVLRQV\VWHPVZLWKWKHDLPWRDQDO\VHDQGHYDOXDWH EDVLFRSHUDWLQJSDUDPHWHUV7KH¿UVWSDUWSUHVHQWV the problem of enormous amounts of energy needed for driving fans and compressors of the largest contemporary turbofan engines commonly used in long-distance aviation. The amounts of the transmitted power and the effect RIÀRZSDUDPHWHUVDQGFRQVWUXFWLRQDOSURSHUWLHVRIWKHHQJLQHV RQWKHLUSHUIRUPDQFHDQGUHDOHI¿FLHQF\DUH evaluated....
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Efficiency of service recovery in scale-free optical networks under multiple node failures
PublicationIn this paper we examine the properties of scale-free networks in case of simultaneous failures of two networknodes. Survivability assumptions are as follows: end-to-end path protection with two node-disjoint backup pathsfor each working path. We investigate three models of scale-free networks generation: IG, PFP and BA.Simulations were to measure the lengths of active and backup paths and the values of service recovery time.We...
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Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublicationConfigurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....
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Stirling engines powered by renewable energy sources
PublicationStirling engine is a device that produces mechanical energy using heat from any source of energy, without the need of combustion of any fuel inside the device. Renewable energy sources, which are mostly low-temperature energy sources, can be used to produce mechanical and electrical energy in Stirling engines. The paper presents an overview of the existing prototype Stirling engines designed for using of low-temperature energy...
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Energy Security of Polish Consumers in 2004-2021
PublicationTheoretical background: Energy security is one of the most important components of economic security. It is influenced not only by access to energy sources and the economic situation of the state and the individual consumer. The authors adopted the definition of energy security of an individual consumer as included in the UN report. It states that energy security of an individual consumer is guaranteed when the average consumer...
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What matters most to patients? On the Core Determinants of Patient Experience from Free Text Feedback
PublicationFree-text feedback from patients is increasingly used for improving the quality of healthcare services and systems. A major reason for the growing interest in harnessing free-text feedback is the belief that it provides richer information about what patients want and care about. The use of computational approaches such as structural topic modelling for analysing large unstructured textual data such as free-text feedback from patients...
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POLAND’S ENERGY DEPENDENCE AT THE TURN OF THE 21ST CENTURY
PublicationThe following article is an attempt to assess Poland's energy independence in the years 1993-2020. The main aim of the paper is to present Poland's dependence on raw materials from foreign partners - in the field of imports of electricity, natural gas, crude oil, non-renewable energy resources, i.e., hard coal and lignite, and the country's dynamics in the amount of imports. In addition, the aim of the work is to answer research...
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Nondestructive methods complemented by FEM calculations in diagnostics of cracks in bridge approach pavement
PublicationNondestructive methods of road pavement diagnostics are an alternative to traditional approach to pavement failure investigation. The article presents a detailed multidisciplinary inspection carried out using ground-penetrating radar (GPR), laser scanning technology and finite element method (FEM) calculations. It was done in order to assess the factors that contributed to occurrence of premature cracks of a bridge approach pavement....
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Free convection of water-Al2O3 nanofluid from horizontal porous coated tube
PublicationNanofluids are expected to enhance heat transfer in many thermal systems. Present efforts are concentrated on boiling heat transfer of nanofluids, although single phase convection is of key importance in various appliances such as car radiators or heating systems. This paper presents experimental results of heat transfer during free convection of water-Al3O3 nanofluid from horizontal tube covered with metallic porous coating. Contrary...
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Design analysis of ORC micro-turbines making use of thermal energy of oceans
PublicationThe article presents the results of the analysis of energy conversion cycles making use of thermal energy of oceans. The objects of analysis were two cases of closed Organic Rankine Cycle (ORC) power plants, which were: the cycle in which the vapour of the working medium was produced by warm oceanic water in the circum-equatorial zone, and the so-called “arctic” cycle in which this vapour was produced by non-frozen water in the circumpolar...
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Green energy extraction for sustainable development: A novel MPPT technique for hybrid PV-TEG system
PublicationThe Photovoltaic (PV) module converts only a small portion of irradiance into electrical energy. Most of the solar energy is wasted as heat, resulting in a rise in PV cell temperature and a decrease in solar cell efficiency. One way to harvest this freely available solar thermal energy and improve PV cell efficiency is by integrating PV systems with thermoelectric generators (TEG). This cogeneration approach of the hybrid PV-TEG...
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Calculations of notch stress factor of a thin-walled spreader bracket fillet weld with the use of a local stress approach
PublicationPresence of geometric notches in welded joints causes concentration of strains and stresses, therefore reducing fatigue strength of such joints. This article presents an analysis of stress concentrations in a fillet weld of a spreader mounting bracket on a small sailing yacht. The aim of this article is to direct the attention of designers, manufacturers and regulatory bodies to issues of fatigue cracks that form in brackets fastening...
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Energy consumption optimization in wastewater treatment plants: Machine learning for monitoring incineration of sewage sludge
PublicationBiomass management in terms of energy consumption optimization has become a recent challenge for developed countries. Nevertheless, the multiplicity of materials and operating parameters controlling energy consumption in wastewater treatment plants necessitates the need for sophisticated well-organized disciplines in order to minimize energy consumption and dissipation. Sewage sludge (SS) disposal management is the key stage of...
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Materials for Mediator-free Electron Transfer in the Enzymatic Electrodes of Biobatteries and Biofuel Cells
PublicationWe present functionalization of single-walled carbon nanotubes (SWCNTs) and their application in the enzymatic fuel cells construction. SWCNTs were covalently modified with different types of aromatic moieties. Free radical reaction was employed to create direct carbon-carbon bond between moiety and SWCNTs. In second approach functionalization takes place through amide bonding. Functionalized SWCNTs were characterized by spectroscopy...
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Mathematical model and numerical calculations of the pelagic trawl system
PublicationW pracy przedstawiono matematyczny model ruchu środka ciężkości zestawu do trałowania pelagicznego wraz z wyznaczaniem jego parametrów geometrycznych. Pokazano także sposób rozwiązania i przykładowe wyniki obliczeń numerycznych. Opracowany program komputerowy może być wykorzystywany do wyznaczania optymalnych parametrów pracy dla zapewnienia bezpiecznych, efektywnych i ekologicznych połowów pelagicznych
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Relativity of the simplified runoff calculations for rainwater drainage system
PublicationW artykule przedstawiono problem względności wyników uproszczonych obliczeń spływu wód opadowych dla potrzeb systemów kanalizacji deszczowej, wynikającą zarówno z uproszczeń przy wyborze modelu obliczeniowego, jak i dostępności danych i szacunkowości stosowanych współczynników obliczeniowych. Szczególny nacisk został położony na rolę współczynnika spływu oraz sposobu określania czasu koncentracji i czsu trwania deszczu w zlewni....
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Ultrasonic Tomography of Brick Columns Based on FEM Calculations
PublicationUltrasonic tomography is one of the most developed method of non-destructive testing. Despite being used mainly in medicine, it is becoming more and more popular as a method for monitoring of structural elements. It allows to examine the internal structure and technical condition of the tested element. This paper investigates the influence of crosssectional geometry on an obtained tomographic image. Wave propagation signals were...
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Earthworks calculations due to reconstruction of railway geometrical layout
PublicationThe paper characterizes continuation of ongoing work of computer program MUGO which is connected with earthworks. The program is related to the modernization of the railway track layout. The methodology for the calculating the size of earthworks in the areas of embankments on the two way railway line is discussed in detail.
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Hydraulic Calculations of a Slotted Separator Using the SSIIM Program
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POSSIBILITIES OF ELECTRICAL ENERGY GENERATION IN PHOTOVOLTAIC SYSTEMS INSTALLED IN CENTRAL EUROPE
PublicationNowadays, fossil fuels are the main sources of energy from which electricity is obtained. But these sources will not last forever, so in due course renewable energies will have to replace them in this role. One of these new sources is solar energy. To generate electricity from sunlight, solar (photovoltaic - PV) cells and modules are used. The increasing interest in PV cells and modules worldwide is due mainly to the fact that...