Filtry
wszystkich: 814
wybranych: 720
Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublikacjaThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Effect of Microplastics Pollution on Hydrogen Production from Biomass: A Comprehensive Review
PublikacjaHydrogen production from biomass and organic wastes is considered as a potential alternative energy source and is known as a clean and CO2-free fuel energy carrier. H2 is considered very promising among the other energy sources; therefore, the effective conversion of biomass and organic solid waste to this secondary energy source is urgently sought. As a result, it is of importance to assess the impact of the existence of microplastics...
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The smartest location for an eco-district– investigation of urban spatial energy efficiency
Publikacjancreasing 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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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublikacjaContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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FURTHER REMARKS ON THE NEO-CLASSICAL NAVIER-STOKES EQUATIONS
PublikacjaThe seminal Navier-Stokes equations have been stated yet before creation of principles of thermodynamics and the first and second laws. In the literature there is the common opinion that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of “working fluid” which is able to describe transformation of “ heat” into “work” and vice versa. Therefore, in the paper, a new exposition of thermodynamically...
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Assessment of Environmental Loads in the Life Cycle of a Retail and Service Building
PublikacjaIn order to achieve the European Union’s climate and energy goals, investments are required, mainly in the areas of energy efficiency, renewable energy sources and infrastructure. Buildings are responsible for almost half of total energy consumption, and nearly 80% of them are energy and ecologically inefficient. The policy of European countries is increasingly more focused on facilities with the highest potential in the areas...
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Numerical Analysis of Impact of Energy Buoy Anchoring Configurations on its Motion and Efficiency
PublikacjaThis paper presents a numerical analysis of the impact of energy buoy mooring configurations on its movement on the wave and effectiveness. The method used to analyse the buoy movement modelling in six degrees of freedom was described in a paper presented at the Conference 2011. Simulations of the buoy movement in regular wave and power calculations were conducted for several configurations of anchoring systems and position of...
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Analysis of the Impact of Charging Electric Cars on the Power System Load
PublikacjaThe paper presents ways of integrating electric cars with the power system. In connection with this, daily load curves in the average working day have been developed in the G2V (Grid-to-Vehicle) and V2G (Vehicle-to-Grid) variants. The G2V solution consists in unidirectional energy flow from the power system to a vehicle’s battery. The V2G solution consists in bi-directional energy exchange between the power system and electric...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Modelling of heat transfer in supercritical pressure recuperators
PublikacjaIn the paper presented is analysis of convective flow heat transfer at supercritical pressure in channels of heat exchanger working in the thermodynamic cycle. The modelling is based on the division of the flow into three regions, namely the heavy fluid, a two phase flow consisting of the heavy and light fluids and finally the light fluid flow. Modelling is concentrated on the region of simultaneous flow of two fluids divided into...
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MARKAL long-term power generation scenarios for Poland: Increasing the share of renewable energy sources by 2040
PublikacjaIn this paper, renewable energy sources (RES) support mechanisms in Poland was presented with perspec-tives of proposed support system modifications, discussed in the project of Renewable Energy Act. In ad-dition, MARKAL model of RES support mechanism was presented, taking into account technology-specific multiplication factors. Two model runs with emission trading system in place and two additional runs without emission trade...
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Elastic distortional buckling of thin-walled bars of closed quadratic cross-section
PublikacjaIn this study a tin-walled bar with closed quadratic cross-section is considered. The elastic stability of axially compressed bar related to the cross-section distortion is investigated. The governing differential equatio is derived with aid of the principle of stationary potential energy. The critical load for simply supported bar is found in an analytical form and it is copared with the FEM solution. Sufficient accuracy of the...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublikacjaAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Elastic distortional buckling of thin-walled bars of closed quadratic cross-section
PublikacjaIn this study a thin-walled bar with closed quadratic cross-section is considered. The elastic stability of axially compressed bar related to the cross-section distortion is investigated. The governing differential equation is derived with aid of the principle of stationary total potential energy. The critical load for the simply supported bar is found in analytical form and it is compared with the FEM solution. Sufficient accuracy...
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Wybrane zagadnienia optymalizacji organizacji ruchu kolejowego w celu minimalizacji kosztów energii elektrycznej
PublikacjaW artykule przedstawiono podział kosztów w transporcie kolejowym z uwzględnieniem kosztów wewnętrznych przedsiębiorstwa, do których zaliczają się między innymi koszty dostępu do infrastruktury, czy koszty energii. Stwierdzono, że przy odpowiedniej organizacji ruchu pociągów na sieci kolejowej, bez ponoszenia dodatkowych nakładów na infrastrukturę i specjalistyczne urządzenia, można znacznie ograniczyć zużycie energii, a co za tym...
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Widening of the electroactivity potential range by composite formation – capacitive properties of TiO2/BiVO4/PEDOT:PSS electrodes in contact with an aqueous electrolyte
PublikacjaComposites based on the titania nanotubes were tested in aqueous electrolyte as a potential electrode material for energy storage devices. The nanotubular morphology of TiO2 was obtained by Ti anodization. TiO2 nanotubes were covered by a thin layer of bismuth vanadate using pulsed laser deposition. The formation of the TiO2/BiVO4 junction leads to enhancement of pseudocapacitance in the cathodic potential range. The third component,...
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Turbulence models impact on the flow and thermal analyses of jet impingement
PublikacjaAccurate numerical reconstruction of heat and mass transfer processes in particular applications, such a jet impingement, is difficult to obtain even with the use of modern computational methods. In the proposed paper, the flow and thermal phenomena occurring during single minijet impingement on the flat, concave and convex, heated surfaces were considered. Problem of impingement on non-flat surface, still not common and purely...
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Experiments and numerical modeling of meat and bone meal pyrolysis in a rotary kiln
PublikacjaThe paper presents aspects of modelling the pyrolysis of meat and bone meal (MBM) in a rotary kiln. The pyrolysis of MBM produces a solid fraction which can be used as a fuel, a liquid fraction with potential chemical applications and a low heating value gas. The meat and bone meal pyrolysis was carried out at the temperature of 900 oC. Main features of experiments and numerical model of the pyrolysis were described. The model...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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INDUSTRIAL HERITAGE IN “SACRIFICE ZONES”. THE POTENTIAL OF BOCAMINA I & II THERMOELECTRIC IN CORONEL, CHILE
PublikacjaThis work aims to present the recovery potential of the Chilean Sacrifice Zones, urban areas affected by high amounts of pollution caused by industrial activities. It centers in the case of “Bocamina I & II”, two Thermoelectric based in the city of Coronel, southern Chile. A settlement historically related to the mining processes. These plants operated for decades supplying the national energy grid and are seen as both symbols...
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Biochemical assays of intensified methane content in biogas from low-temperature processing of waste activated sludge
PublikacjaAnaerobic digestion (AD) is implemented as an important ‘waste to energy’ approach for converting organic-rich byproducts such as sewage sludge into biogas and nutrient-rich digestate. Sewage sludge consists of primary sludge and waste activated sludge (WAS), and low biodegradability of WAS limits methane production. This study presents the influence of the low-temperature pretreatment (LT-PT) of WAS on the efficiency of AD. Different...
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Distortional buckling of thin-walled columns of closed quadratic cross-section
PublikacjaThe elastic stability of axially compressed column related to the cross-section distortion is investigated. Two kinds of closed quadratic cross-sections are taken into consideration with internal walls and without it. The governing differential equation is derived with aid of the principle of stationary total potential energy. The critical loads for the simply supported columns are found in an analytical form and compared with...
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Low-energy positron scattering from gas-phase uracil
PublikacjaQuantum 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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Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublikacjaConfigurations 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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Vibrational excitation of acetylene by positron impact
PublikacjaVibrationally inelastic quantum calculations are carried out at low collision energies for the scattering of a beam of positrons off acetylene gaseous molecules. The normal mode analysis is assumed to be valid and the relative fluxes into the C–C and C–H symmetric vibrational modes are computed within a Body-Fixed (BF) formulation of the dynamics by solving the relevant vibrational Coupled Channels (VCC) equations. The clear dominance...
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Low energy inelastic electron scattering from carbon monoxide: II. Excitation of the b3Σ+, j3Σ+, B1Σ+, C1Σ+ and E1Π Rydberg electronic states
PublikacjaIn 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...
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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublikacjaIn the current study, a vertical, 3D-heated plate is used to replicate the generation of heat energy and concentration into Prandtl liquid. We discuss how Dufour and Soret theories relate to the equations for concentration and energy. In order to see how efectively particles, interact with heat and a solvent, hybrid nanoparticles are used. It does away with the phenomena of viscous dissipation and changing magnetic felds. The motivation...
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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...
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Data and knowledge supporting decision-making for the urban Food-Water-Energy nexus
PublikacjaCities are hubs of innovation and wealth creation, and magnets for an increasing urban population. Cities also face unprecedented challenges in terms of food, water and energy scarcity, and governance and management. Urban environmental issues are no longer problems for experts to address but have become issues of public debate, in which knowledge from multiple sectors is needed to support inclusive governance approaches. Consequently,...
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Recent Progress on Hydrogen Storage and Production Using Chemical Hydrogen Carriers
PublikacjaDepleting fossil fuel resources and anthropogenic climate changes are the reasons for the intensive development of new, sustainable technologies based on renewable energy sources. One of the most promising strategies is the utilization of hydrogen as an energy vector. However, the limiting issue for large-scale commercialization of hydrogen technologies is a safe, efficient, and economical method of gas storage. In industrial practice,...
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Environmentally acceptable lubricants (EAL) compared with a reference mineral oil as marine stern tube bearing lubricant – Experimental and theoretical investigations
PublikacjaThe purpose of this research is to indicate the potential differences in bearing characteristics resulting from the application of different lubricant types with the same viscosity grade. The effect of different environmentally acceptable lubricants (EALs) on hydrodynamic journal bearing properties is studied experimentally and compared to the properties obtained after lubrication with a reference mineral oil. The results of the...
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Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublikacjaToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
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CLEANING METHODS FOR DUST DEPOSITED ON THE FRONT COVER OF PHOTOVOLTAIC MODULE
PublikacjaPhotovoltaic modules are one of the renewable energy sources with great potential for application in various regions of the world as well as for different terrain. They are, however, sensitive to external factors, affecting the overall amount of energy generated, such as solar irradiance, shading effects and any form of soil build-up on the front glass cover of solar device. The latter issue happens over a course of weeks, months...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Superconducting properties and electronic structure of NaBi
PublikacjaResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublikacjaGPU accelerators have become essential to the recent advance in computational power of high- performance computing (HPC) systems. Current HPC systems’ reaching an approximately 20–30 mega-watt power demand has resulted in increasing CO2 emissions, energy costs and necessitate increasingly complex cooling systems. This is a very real challenge. To address this, new mechanisms of software power control could be employed. In this...
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Tailoring a low-energy ball milled MnCo2O4 spinel catalyst to boost oxygen evolution reaction performance
PublikacjaThe development of cost-efficient oxygen evolution reaction (OER) catalysts is one of the most important tasks facing modern techniques for hydrogen production. In this work, for the first time, a low-energy ball milling process of MnCo2O4 (MCO) spinel powders, with a mechanical modification time exceeding 1 day was used. After 6 days of ball-milling, the obtained overpotential of the electrocatalyst reached the value of 375 mV...
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Superconductivity in CaBi2
PublikacjaSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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Study of the Influence of Heat Convection Coefficient on Predicted Performance of a Large Tilting-Pad Thrust Bearing
PublikacjaPart of the heat generated by the shearing of the lubricating film during operation of a hydrodynamic bearing is transferred to the bearing components. In the case of the pad, which is usually fully submerged in the lubricating oil, heat is further transferred at the pad free walls to the oil by convection. This mechanism causes a thermal gradient in a pad and, consequently, its thermal deflection. In large hydrodynamic thrust...
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Effect of austempering temperature on microstructure and cyclic deformation behaviour of multiphase low-carbon steel
PublikacjaThis paper examined the cyclic deformation behaviour of multiphase low-carbon steel that was subjected to austempering heat treatments at four temperatures (190 °C, 230 °C, 275 °C, and 315 °C) below the martensite start temperature (Ms = 353 °C). The tests were conducted at room temperature, under fully reversed strain-controlled conditions, with strain amplitudes in the range 0.5–1.0%. The microstructure was observed by transmission...
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High-temperature heat pumps – potential technology for heat recovery and production of process heat
PublikacjaIn the paper, the high temperature vapour compressor based heat pump with a selection of working fluids, both perspective and ecological ones, is considered. Such system is not yet commercially available on the market and in author’s opinion it has significant potential for various applications. In the presented analysis it was assumed that the heat source has a temperature of 50oC and the temperature lift is 60, 80 and 100K respectively....
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Sewage sludge co-pyrolysis with agricultural/forest residues: A comparative life-cycle assessment
PublikacjaThis study aims to determine the sustainability and energy efficiency of co-pyrolysis scenarios as treatment processes for municipal sewage sludge through a life cycle assessment (LCA). In addition, sensitivity and energy recovery analyses are conducted to determine the possible methods for optimizing the co-pyrolysis process from a circular bioeconomy perspective. Corncob and wood residue have been selected as potential co-feed...
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Estimation of the Regenerative Braking Process Efficiency in Electric Vehicles
PublikacjaIn electric and hybrid vehicles, it is possible to recover energy from the braking process and reuse it to drive the vehicle using the batteries installed on-board. In the conditions of city traffic, the energy dissipated in the braking process constitutes a very large share of the total resistance to vehicle motion. Efficient use of the energy from the braking process enables a significant reduction of fuel and electricity consumption...
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Similarities and differences in the production of renewable energy in Central and Eastern Europe countries
PublikacjaResearch background: In the era of climate change, environmental degradation, but also growing pub-lic awareness, there is a need to look for new ecological energy sources. This condition can be met by renewable energy sources (RES). The EU seeks to have a 32% share of its gross final energy consumption from renewable sources by 2030. While the EU as a whole is on course to meet its...
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Fuzzy Control of Waves Generation in a Towing Tank
PublikacjaThis paper presents the results of research related to the transformation of electrical energy into potential and kinetic energy of waves generated on the water surface. The waves are generated to model the environmental conditions for the needs of the model tests. The model tests are performed on model-scale objects to predict the features of full-scale maritime objects. It is done to improve human safety and the survivability...
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Fundamentals of classical and analytical mechanics
PublikacjaThe book is a monographic description of the present attempt to Newtonian and Lagrangian mechanics. But also, it could be found as a supplementary educational material useful for the graduate courses in mechanics taken by students majoring in mechanical engineering, physics or physical science. In the book you can find a brief introduction to concepts and principles of algebra of vectors; Kinematics of particles, mainly focused...