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Search results for: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Influence of Road Wetness on Tire-Pavement Rolling Resistance
PublicationRolling resistance of tires is one of the most important factors influencing energy consumption of road vehicles, especially on rural roads. For practical reasons, most of rolling resistance measurements are usually performed for dry road conditions. Based on the fact that roads are wet during a considerable time over the year and as part of the projects MIRIAM, ROLRES and ROSANNE, the TUG (Technical University of Gdańsk) in Poland...
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Use of numerical methods in the analysis of traction energy systems—an overview of the practical examples
PublicationA characteristic feature of trolleybus transport is the random nature of traffic caused by congestion. It predestinates statistical and numerical methods for the analysis of trolleybus energy system. There are presented 3 methods of trolleybus traction system analysis: simulation of supply system based on Monte Carlo method, analysis of energy recovery potential based on statistical data analysis and benchmark of trolleybus supply...
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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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Wytwarzanie energii elektrycznej - diagnoza i terapia
PublicationW artykule przeanalizowano stan i dalszy rozwój krajowego sektora wytwarzania energii elektrycznej w świetle najnowszych raportów Międzynarodowej Agencji Energetycznej, wskazujących potencjalne trendy i perspektywy w światowej energetyce. Na tle przewidywanego wzrostu zapotrzebowania na energię elektryczną wskazano na możliwość istotnego ograniczenia emisji CO2 drogą zastąpienia przestarzałych, nieefektywnych...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Deterioration and Protection of Concrete Elements Embedded in Contaminated Soil: A Review
PublicationCoating materials are considered one of the most antique materials of human civilization; they have been used for decoration and the protection of surfaces for millennia. Concrete structures—due to their permanent exposure to different types of environments and contaminants—require the use of coatings that contribute to its preservation by reducing the corrosion of its components (steel and aggregates). This article intends to...
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Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
PublicationThis article presents crystal structures of chalcogenadiazolecarboxylic acids bearing both a hydrogen and a chalcogen bond donor. The selected molecules varied in the size of the aromatic unit, the chalcogen atom and/or the position of the carboxyl group in the core structure. The most common synthons in their lattice are "R" _"2" ^"2" (8) self-complementary acid dimers or four-membered [Ch···N]2 rings. Supramolecular synthons...
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublicationDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Flow cytometric approach to evaluate the impact of hydro-technical concrete compounds’ release to the freshwater microbiome
PublicationThe aim of this research was to test the potential of applying a flow cytometric procedure to evaluate the impact of concrete compounds’ release to the freshwater microbiome. Cells from the collected samples were stained with a fluorogenic redox indicator dye that measures the redox potential of microbial cells. This novel approach was combined with the assessment of microorganisms’ penetration into the internal structures of concrete...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Energy Modeling of Single-Family Houses in the Conceptual Phase
PublicationThe aim of the article is to identify the potential impact of the latest commercial digital tools for building energy analysis on the everyday architectural practice in Poland in the context of typology and energy optimization of single –family houses. The reason for this survey is that “architect friendly” interfaces simulation results’ visualization and energy analysis tools are not given deserved attention in the architectural...
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PARAMETRIC ANALYSIS OF THE EFFICIENCY OF THE COMBINED GAS-STEAM TURBINE UNIT OF A HYBRID CYCLE FOR THE FPSO VESSEL
PublicationA thermal diagram of the combined gas‒steam turbine unit of a hybrid cycle, which is an energy complex consisting of a base gas turbine engine with a steam turbine heat recovery circuit and a steam-injected gas turbine operating with overexpansion, is proposed. A mathematical model of a power plant has been developed, taking into consideration the features of thermodynamic processes of simple, binary, and steam-injected...
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublicationCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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PROBLEMS OF THE STARTING AND OPERATING OF HYDRAULIC COMPONENTS AND SYSTEMS IN LOW AMBIENT TEMPERATURE (PART IV) MODELLING THE HEATING PROCESS AND DETERMINING THE SERVICEABILITY OF HYDRAULIC COMPONENTS DURING THE STARTING-UP IN LOW AMBIENT TEMPERATURE
PublicationDesigners of hydraulically driven machines and devices are obliged to ensure during design process their high service life with taking into account their operational conditions. Some of the machines may be started in low ambient temperature and even in thermal shock conditions (due to delivering hot working medium to cold components). In order to put such devices into operation appropriate investigations, including experimental...
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Assessing groundwater vulnerability to pollution in the Puck region (denudation moraine upland) using vertical seepage method
PublicationDegradation of groundwater quality can cause a serious water supply and environmental problems. The identify of potential groundwater pollution can be determined by assessment of groundwater vulnerability method. The assessment of groundwater vulnerability to pollution was based on estimation of migration time of potential conservative contamination through the vadose zone. Area of investigation is a type of denudation moraine...
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Spatial Modelling in Environmental Analysis and Civil Engineering
PublicationAs can be seen, Spatial Modelling in Environmental Analysis and Civil Engineering applies to a multitude of applications. In an attempt to bring the topic closer to potential readers, the special issue referred to security methods, optimization of calculations, conducting measurements and empirical tests. Each article has made an original contribution to the development of practical science that can be replicated by researchers...
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Rare earth ions doped K 2 Ta 2 O 6 photocatalysts with enhanced UV–vis light activity
PublicationNew rare earth-doped K2Ta2O6 photocatalysts were successfully synthesized by hydrothermal method. The effect of dopant type (Y,Yb,Ho,Pr,Er) and amount of rare earth precursor (2,4,8 and 10 mol%) on the physicochemical and photocatalytic properties of RE-K2Ta2O6 have been investigated. All as-prepared materials were characterized by UV–vis diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface area measurement,...
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Determination of pseudocapacitance chan ges of nickel oxide NiO electrode with use of dynamic electrochemical impedancje spectroscopy
PublicationThe electrochemical capacitors (ECs) are attractive energy storage devices which can be applied in many electronic products (e.g., cameras, laptops, cell phones) or hybrid electric vehicles (HEV). The energy storage in ECs is based on capacitive (the electrical double layer charging/discharging) and pseudocapacitive (additional charge provided by faradic reaction) phenomena. Considering the electrodes exhibiting pseudocapacitance,...
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Structures for parameterization, meshing and data exchange of topologically related surfaces of a ship hull
PublicationThis paper presents proposal of data structures for storage and processing of a parametric three-dimensional model of a midship hull sections. The model consists of coarse surfaces like: decks, frames, girders, stiffeners, brackets, partitions etc. bounded by topological relations. All workshop details are omitted as the model is intended for numeric calculations. Proposed data structures are prepared to facilitate changes in the...
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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...
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Analiza odcinków generujących straty czasu w transporcie tramwajowym
PublicationW czasie analiz i studiów przedwykonawczych dotyczących budowy nowych i modernizacji istniejących tras tramwajowych, bardzo często zakładane są nierealne czasy przejazdów, które weryfikuje się już po oddaniu linii do eksploatacji i przeprowadzeniu badań obserwacyjnych. Problematyczne wydaje się określenie, przed zakończeniem inwestycji, rzeczywistej prędkości jazdy, jak również strat czasu powstających w miejscach potencjalnych...
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Design and distribution of air nozzles in the biomass boiler assembly
PublicationDue to energy crisis as well as increasing pollution of the environment, renewable energy sources usage increases all over the world. These facts encouraged authors to start research over developing a uniform biomass boiler calculation model. This paper presents a design of biomass boiler assembly created for ORC (Organic Rankine Cycle) unit since these systems could achieve strong position in energy industry....
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Electromagnetic Simulations with 3D FEM and Intel Optane Persistent Memory
PublicationAbstract—Intel Optane persistent memory has the potential to induce a change in how high-performance calculations requiring a large system memory capacity are conducted. This article presents what this change may look like in the case of factorization of large sparse matrices describing electromagnetic problems arising in the 3D FEM analysis of passive highfrequency components. In numerical tests, the Intel oneAPI MKL PARDISO was...
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Experimental study of the use of electric car powered with stationary solar and electrochemical batteries in Northern Poland
PublicationThe subject of this paper is an experimental analysis of a Nissan LEAF electric car equipped with 24 kWh battery, powered from the standalone photo-voltaic (PV) charging station in Gdańsk, Poland. The calculations of charging process efficiency and range of test drives were conducted in two extreme situations (winter and summer) of sunlight and road conditions. Experiments were performed in the Laboratory of Innovative Power Technologies...
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Analysis of the regenerative braking process for the urban traffic conditions
PublicationIn a regular drive system, with an internal combustion engine, vehicle braking is connected with the unproductive dissipation of kinetic and potential energy accumulated in the mass of the vehicle into the environment. This energy can constitute up to 70% of the energy used to drive a vehicle under urban conditions. Its recovery and reuse is one of the basic advantages of hybrid and electric vehicles. Modern traffic management...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Striving for spatial energy efficiency in dwelling complexes. Kształtowanie przestrzennej efektywności energetycznej w zespołach zabudowy mieszkaniowej.
PublicationThe main aim of this article was to discover the key characteristics in shaping most rewarded eco- district complexes built respectively in temperate climate zone in respect to spatial energy efficiency and resilience principles. It was done through careful case studies, comparative analysis and juxtaposition of critical parameters related to spatial energy efficiency and resilience in chosen representative dwelling complexes....
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Metamaterial-Based Sub-Microwave Electromagnetic Field Energy Harvesting System
PublicationThis paper presents the comprehensive analysis of the sub-microwave, radio frequency band resonant metastructures’ electromagnetic properties with a particular emphasis on the possibility of their application in energy harvesting systems. Selected structures based on representative topologies of metamaterials have been implemented in the simulation environment. The models have been analyzed and their substitute average electromagnetic...
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Crystal structure and electronic structure of CePt2In7
PublicationWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Modelling Long‐Term Transition from Coal‐Reliant to Low‐Emission Power Grid and District Heating Systems in Poland
PublicationEnergy systems require technological changes towards climate neutrality. In Poland, where the power system is dominated by outdated coal-fired power plants, efforts to minimize the environmental impact are associated with high costs. Therefore, optimal paths for the development of the energy sector should be sought in order to achieve ambitious long-term strategic goals, while minimizing the negative impact on the consumers’ home...
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Wind resource assessment and energy yield prediction for the small wind turbine on the Szubieniczne Hill
PublicationThe goal of this study is to preliminary assess the wind resources on the Szubieniczne Hill in order to predict the annual energy production for planned small wind turbine. The analyzed site is located close to the Gdańsk University of Technology campus, in complex urban environment additionally surrendered by forested hills. The assessment is based on Computational Fluid Dynamics simulations which allow to evaluate the wind energy potential...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Low energy inelastic electron scattering from carbon monoxide: I. excitation of the a3Π, a’3Σ+ and AΠ1 electronic states.
PublicationDifferential scattering cross sections for electron excitation of the three lowest excited electron states of carbon monoxide are obtained experimentally using low-energy electron energy-loss spectroscopy and theoretically using the R-matrix method. The incident electron energies range from near-threshold of 6.3 eV to 20 eV. Experimental scattering angles range from 20◦ to 120◦. The normalization of the experimental cross sections...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Thermodynamic analysis of the Compressed Air Energy Storage system coupled with the Underground Thermal Energy Storage
PublicationImprovement of flexibility is one of the key challenges for the transformation of the Polish Power System aiming at a high share of renewable energy in electricity generation. Flexible and dispatchable power plants will contribute to this ongoing transformation process as they compensate for fluctuations in electricity generation from renewable energy sources such as wind and photovoltaics. In this context, CAES storage tanks are...
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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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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Innovative Railway Stations
PublicationIn relation to modern demographic trends, evolving technologies and environmentfriendly solutions increases the potential of rail considered as sustainable form of public transport. Contemporary tendencies of designing railway stations in Europe are focused on lowering energy consumption and reducing carbon emission. The main goal of the designers is to create a friendly and intuitive space for its users and at the same time a...
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Integrated spatial and energy planning – importance of a problem for contemporary architects and urban planners with focus on environmental factors
PublicationAlong with respecting basic sustainable development goals, planners will also be obliged to meet more stringent provisions related to energy efficiency in the coming years. In Poland, a crucial year will be 2021, when the EU directive on the energy efficiency of buildings comes into force. In this matter, not only the characteristics of individual objects are of great importance, but their whole complexes and the overall approach...
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Phase change thermal energy storage – the experience of the materials preparation for the specific applications.
PublicationThermal energy storage and temperature stabilization is very important in many engineering applications. There are three kinds of thermal energy storage: sensible heat, latent heat and reversible chemical reaction heat. 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. Many innovative applications could be found...
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Performance and Energy Aware Training of a Deep Neural Network in a Multi-GPU Environment with Power Capping
PublicationIn this paper we demonstrate that it is possible to obtain considerable improvement of performance and energy aware metrics for training of deep neural networks using a modern parallel multi-GPU system, by enforcing selected, non-default power caps on the GPUs. We measure the power and energy consumption of the whole node using a professional, certified hardware power meter. For a high performance workstation with 8 GPUs, we were...
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Machine learning for the management of biochar yield and properties of biomass sources for sustainable energy
PublicationBiochar is emerging as a potential solution for biomass conversion to meet the ever increasing demand for sustainable energy. Efficient management systems are needed in order to exploit fully the potential of biochar. Modern machine learning (ML) techniques, and in particular ensemble approaches and explainable AI methods, are valuable for forecasting the properties and efficiency of biochar properly. Machine-learning-based forecasts,...
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Static and dynamic concrete calculations: Breakable aggregates in DEM model
PublicationThe paper deals with the calculations of a 3-point bending beam under static and dynamic loads. The real microstructure was obtained from laboratory tests using micro-tomography images. The quasi-static results were compared directly with experimental data at both macro and micro levels. Subsequently, higher strain rates were applied to investigate dynamic effects. The study focused on the influence of dynamic loading on the macroscopic...
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Analysis of Failures of High Speed Shaft Bearing System in a Wind Turbine
PublicationDuring the operation of wind turbines with gearbox of traditional configuration, consisting of one planetary stage and two helical stages high failure rate of high speed shaft bearings is observed. Such a high failures frequency is not reflected in the results of standard calculations of bearing durability. Most probably it can be attributed to atypical failure mechanism. The authors studied problems in 1.5 MW wind turbines of...
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MARKAL LONG-TERM POWER GENERATION SCENARIOS FOR POLAND: INCREASING THE SHARE OF RENEWABLE ENERGY SOURCES BY 2040
PublicationIn this paper, renewable energy sources (RES) support mechanisms in Poland was presented with perspectives of proposed support system modifications, discussed in the project of Renewable Energy Act. In addition, 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 were...