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Search results for: free energy calculations
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Electron energy-loss spectroscopy of excited states of the pyridine molecules
PublicationElectron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured to investigate electronic excitation in the energy range 3.5–10 eV. The applied wide range of residual electron energy and the scattering angle range from 10 ◦ to 180 ◦ enabled to differentiate between optically-allowed and -forbidden transitions. These measurements have allowed vertical excitation energies of the triplet excited...
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AC-DC-DC Converter for Small Power Energy Storage Systems
PublicationThe energy transformation driven by the development of renewable energy sources has become a reality for all power grid users. Prosumer energy, primarily utilizing photovoltaic installations, is one of the fastest-growing market segments. The advancement of technology, a decrease in electrochemical energy storage prices, and changes in the legal framework governing energy billing for grid-fed power have led to a growing interest...
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TEST FOR ASSESSING THE ENERGY EFFICIENCY OF VEHICLES WITH INTERNAL COMBUSTION ENGINES
PublicationThe most popular method for assessing the energy efficiency of vehicles is to compare the fuel consumption achieved in the conditions of selected approval test. Operating conditions are defined using the speed profiles, usually for only two categories: urban and extra-urban driving. Assessing the energy efficiency of vehicles should be performed using a more detailed classification of conditions. Presented results of comparison...
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High-efficient, zero-emission energy production
PublicationThis paper presents innovative thermodynamiccycles with high-efficient, zero-emission energy production. The main aim of this work is to show the role of nano-phenomena in the enhancement of the power of thermodynamic cycles. For that purpose, the cycles using oxy-combustion and spray ejected condensation are first studied and, secondly hybrid cycles using fuel cells and gas turbines are presented. The role of nano-phenomena in...
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Managerial Energy in Sustainable Enterprises: Organizational Wisdom Approach
PublicationThe circular economy (CE) as an idea involves applying the concept of sustainable development that has been gaining worldwide support. This shift in perception of energy and resource-use from its linear to circular forms creates a specific business environment, which constitutes the subject of this research. This article aims to analyze the impact of a manager’s energy on organizational wisdom, focusing on its circular business...
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Estimation of Vehicle Energy Consumption at Intersections Using Microscopic Traffic Models
PublicationThis paper addresses issues related to modeling energy consumption and emissions using microscopic traffic simulations. This paper develops a method in which a traffic model is used to calculate the energy needed to travel through selected types of intersections. This paper focuses on energy consumption and derived values of calculated energy, which can be, for example, carbon dioxide emissions. The authors present a review of...
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Energy-Aware Scheduling for High-Performance Computing Systems: A Survey
PublicationHigh-performance computing (HPC), according to its name, is traditionally oriented toward performance, especially the execution time and scalability of the computations. However, due to the high cost and environmental issues, energy consumption has already become a very important factor that needs to be considered. The paper presents a survey of energy-aware scheduling methods used in a modern HPC environment, starting with the...
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Energy Efficiency and Economic Policy: Comprehensive Theoretical, Empirical, and Policy Review
PublicationIn this paper, we analyze the role of economic policy in prompting energy efficiency. This study reviews three aspects, theoretical, empirical, and existing policies to evaluate the relationship of energy efficiency and economic policy. This study furthermore identifies the existing issues from a policy perspective in energy efficiency. Although not all public policies may be justified, it suggests that these types of financial...
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Energy consumption estimation of low-power devices using an integrating coulombmeter
PublicationThe main problem in designing devices powered with Energy Harvesting is an estimation of energy demand of low-power devices as well as quantity of energy provided by the selected energy transducer in the assumed work conditions. Due to the work characteristic of each block of the device and properties of the measured signal, measurement is not trivial. The paper presents the proposal of the micro-charge measurement device based...
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Low-energy interactions related to atmospheric and extreme conditions
PublicationThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Convenient and efficient N-methylation of secondary amines under solvent-free ball milling conditions
PublicationIn the present work, we report the development of a rapid, efcient, and solvent-free procedure for the N-methylation of secondary amines under mechanochemical conditions. After optimization of the milling parameters, a vibrational ball mill was used to synthesize 26 tertiary N-methylated amine derivatives in a short time of 20 min (30 Hz frequency) and high yields ranging from 78 to 95%. An exception was compounds having a hydroxyl...
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Assessment of the Feasibility of Energy Transformation Processes in European Union Member States
PublicationThe energy transition is now treated in most countries as a necessary condition for their long-term development. The process of energy transformation assumes the simultaneous implementation of the Sustainable Development Goals, which are a major challenge for modern economies and introduce significant restrictions in their functioning. Our study aims to group EU member states according to their ability to achieve energy transition...
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Market value of PV battery systems for autonomous rural energy supply
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Comparison of physical performances of the ventilation systems in low-energy residential houses.
PublicationW artykule przedstawiono wyniki doświadczeń pomiaru efektywności różnych systemów wentylacyjnych w energooszczędnych budynkach mieszkalnych na terenie Niemiec. Porównano 4 różne systemy wentylacyjne. Dodatkowo wykonano ankiety wśród mieszkańców na temat opinii o systemach wentylacyjnych.
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Prioritising national healthcare service issues from free text feedback – A computational text analysis & predictive modelling approach
PublicationPatient experience surveys have become a key source of evidence for supporting decision-making and continuous quality improvement within healthcare services. To harness free-text feedback collected as part of these surveys for additional insights, text analytics methods are increasingly employed when the data collected is not amenable to traditional qualitative analysis due to volume. However, while text analytics techniques offer...
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Nuclear power plant as a source of electrical energy and heat
PublicationIn this paper certain issues concerning usage of nuclear power plants as sources of not only electric power but also thermal energy will be discussed. For such a solution appeals most of all the need to limit harmful emissions of gases (including CO2) and ashes, which come from the process of burning fossil fuels, as well as the raising demand for network heat and chill. Additionally combined heat and power production brings measurable...
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Potential Application of Solar Energy Systems for Electrified Urban Transportation Systems
PublicationThe paper presents a novel approach toward the use of solar energy systems in public transportation. The concept of energy generation in PV systems for supplying a trolleybus transportation system is proposed for the city of Gdynia (Poland). The suggested way of energy production allows reducing the environmental harm impact of the municipal transportation system. Moreover, the proposed way of green energy use can be a more profitable...
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Nonlinear Influence of Sound on the Vibrational Energy of Molecules in a Relaxing Gas
PublicationDynamics of a weakly nonlinear and weakly dispersive flow of a gas where molecular vibrational relaxation takes place is studied. Variations in the vibrational energy in the field of intense sound is considered. These variations are caused by a nonlinear transfer of the acoustic energy into energy of vibrational degrees of freedom in a relaxing gas. The final dynamic equation which describes this is instantaneous, it includes a...
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Polarisation effects in low-energy positron–molecule scattering
PublicationThe UK molecular R-matrix method has been adapted to treat positron collisions from polyatomic targets. A simple empirical enhancement factor which corrects for the underestimation of electron–positron polarisation and correlation effects in the calculations performed with the static-plus-polarization model at low scattering energies is presented. Application of this model to positron scattering from carbon dioxide at energies...
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Storing thermal energy from solar collectors for the needs of a detached house
PublicationThis work evaluates the possibility of meeting a single familu household's need for hot water and heat year round, using solar collectors as the sole energy sourse. The main flaw of energetic systems based on solar energy is that the energy supply is usually insufficient in winter, when it is most needed. This work is going to show thatm for a house surface of 150 m2 and base dimension of 10x10m, it is possible to supply sufficient...
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Determination of Mechanical Energy Loss in Steady Flow by Means of Dissipation Power
PublicationWhen systems of simple geometry like pipes or regular channels are considered, the mechan- ical energy loss of the fluid flow can be expressed by local and longitudinal empirical energy loss coefficients. However, in the case of large spatially distributed objects, there are no simple approaches to this task. In practice, general recommendations addressing different types of objects are used, but they usually provide very coarse...
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Designing drainage systems – possible application of advanced calculations and hydrodynamical modeling
PublicationNowadays we can observe a faster development of drainage systems than ever. This gives us an opportunity to de- sign more efficient systems that can cope with the rapid growth of cities and, what comes with it, impervious surfaces. Here the question arises, whether traditional methods used in drainage system design are potent enough to cope with the emerging prob- lems and difficulties. In this paper we will make...
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Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublicationCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Cross sections for electron scattering from furan molecules; measurements and calculations
PublicationZmierzono i policzono przekroje czynne (TCS) na rozproszenie elektronów na drobinach furanu (C4H4O). Całkowite przekroje czynne zmierzono metodą transmisyjną w zakresie energii 0.6 - 400 eV. Sprężysty i jonizacyjny przekrój czyny obliczono dla energii zderzenia do 4 keV; powyżej 70 eV suma obu przekrojów pozostaje w dobrej zgodności z mierzonymi wartościami TCS.
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Calculations of labyrinth seals with and without diagnostic extraction in fluid-flow machines
PublicationLabyrinth seals are essential components of steam turbine unit constructions. Two types of labyrinth seals can be named, the first of which is the seal without diagnostic steam extraction, and the second – with extraction. The distribution of flow parameters along the packing is affected remarkably by the average seal clearance. The presence of diagnostic extraction leads to the equation system which is determinable and can be...
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Cross section calculations for electron scattering from DNA and RNA bases.
PublicationPoliczono różniczkowy i scałkowany przekrój czynny na rozproszenie sprężyste elektronów (w przybliżeniu atomów niezależnych) na uracylu, cytozynie, guaninie, adeninie i tyminie w zakresie energii od 50-4000 eV. W przybliżeniu modelu BEB policzono również przekroje czynne na jonizację tych molekuł.
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The ab initio calculations of single nitrogen-vacancy defect center in diamond.
PublicationW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio'' struktury elektronowej defektu azot-wakans w diamencie. Do obliczeń wykorzystano model złożony z 63 atomów. Otrzymane wyniki zostały porównane z wcześniejszymi pracami teoretycznymi i doświadczalnymi.
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Law regulations against physical calculations - problems in water and sewage management
PublicationW pracy zostały opisane przykłady trzech typów problemów w zakresie gospodarki wodno-ściekowej, z jakimi można spotkać się w związku z wejściem w życie przepisów uwzględniających obowiązujące w tej dziedzinie dyrektywy Unii Europejskiej. Są to m.in. problemy ze zbyt szeroką możliwością interpretacji pewnych zapisów, problemy związane z nieuwzględnianiem w przepisach praw fizyki, a także brak ustawowej regulacji pewnych zagadnień.
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Phonons of (100) and (110) iron surfaces from first-principles calculations
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Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method*
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublicationCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Numerical calculations of behaviour of ship double-bottom structure during grounding
PublicationIdeą projektu CORET jest dodanie do obecnej konstrukcji dna podwójnego statku specjalnych powłok polimerowo-betonowych w celu zwiększenia odporności na rozszczelnienie podczas kolizji, czy wejścia na mieliznę. Aby poprawnie zaprojektować te bariery ochronne konieczne jest przeprowadzenie symulacji numerycznej. Tworzenie modelu numerycznego konstrukcji podczas kolizji jest bardzo złożone i wymaga wykonania symulacji pomocniczych...
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Electron scattering from hexafluoroacetone molecules: cross section measurements and calculations
PublicationZmierzono absolutne całkowite przekroje czynne na zderzenie elektronów z drobinami hexafluoroacetonu (HFA). Pomiary przeprowadzono dla energii zderzenia od 1 do 400 eV. Zależność energetyczna przekroju czynnego wykazała obecność struktur związanych z procesami o charakterze rezonansowym. Wykonano obliczenia sprężystego i jonizacyjnego przekroju czynnego dla drobin HFA i acetonu. Suma obliczonych przekrojów wykazuje dużą zgodność...
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Study of excitation energy transport and degradation in aqueous solution of FMN
PublicationStudy of excitation energy transport and degradation in aqueous solution of FMN
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublicationIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublicationExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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A simplified energy dissipation based model of heat transfer for post-dryout flow boiling
Publicationmodel 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...
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Generating actionable evidence from free-text feedback to improve maternity and acute hospital experiences: A computational text analytics & predictive modelling approach
PublicationBackground Patient experience surveys are a key source of evidence for supporting decision-making and quality improvement in healthcare services. These surveys contain two main types of questions: closed and open-ended, asking about patients’ care experiences. Apart from the knowledge obtained from analysing closed-ended questions, invaluable insights can be gleaned from free-text data. Advanced analytics techniques are increasingly...
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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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Optimisation of the Energy Consumption of a Small Passenger Ferry with Hybrid Propulsion
PublicationThe main goal in the design phase is to create a safe ship with a very efficient (and preferably zero-emission) propulsion system. To obtain such ships, new concepts are being developed for both propulsion systems and individual components. The choice of a propulsion system is not straightforward. To optimise the selection of the propulsion system, it is valuable to optimise the energy demand of this unit, which can be done by...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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AN ENERGY APPROACH TO THE FATIGUE LIFE OF SHIP PROPULSION SYSTEMS
PublicationThe conducted research investigations aimed to carry out an identification of the constructional materials fatigue state of the ship propulsions’ rotational mechanical units for diagnostic purposes. The fatigue cracks of the elements transmitting mechanical energy streams from the propulsion engines to the ship propellers or to the generators of the ship’s electric power station stand for a primary reason for the secondary, usually...
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Brief Announcement: Energy Constrained Depth First Search
PublicationDepth first search is a natural algorithmic technique for constructing a closed route that visits all vertices of a graph. The length of such route equals, in an edge-weighted tree, twice the total weight of all edges of the tree and this is asymptotically optimal over all exploration strategies. This paper considers a variant of such search strategies where the length of each route is bounded by a positive integer B (e.g. due...
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Energy losses reduction in the medium voltage cable line – case study
PublicationThe paper presents an analysis of energy losses in a power cable system, which is composed of two 30 kV cable lines. This cable system is located at the seaside holiday area, so the load profile during a year is specific. Energy losses related to reactive power transmission, as well as to currents induced in the sheaths of the cables, are subject to analysis. Measurements were made in the system in order to prepare a computer model...
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Smart heating system for home extending utilization of renewable energy sources
PublicationIn the paper a modern approach to smart home heating is presented. Proposed solution utilizes at least two low-polluting energy source technologies. The main idea is to connect well known ecological energy sources in a way that they can support each other and minimize risks of failure when using single system or even both of them but managed in separate way. Considered energy technologies, used separatelly, have disadvan-tages,...
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Transformation of Energy Markets: Description, Modeling of Functioning Mechanisms and Determining Development Trends
PublicationOne of the key contemporary economic and social issues today is the global energy transition. Energy transition processes are having a significant impact on the development of world economies, increasing their TFP and leading to an increase in their level of innovation through the transfer of myriad new technologies. These processes also contribute to an increase in foreign direct investment and, consequently, an increase in the...
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Energy Yield Generated by a Small Building Integrated Photovoltaic Installation
PublicationIn the recent years photovoltaic (PV) industry has experienced a major growth, caused by the ever present annual decrease in module production prices and the expanding awareness of the general public in terms of renewable energy. There are numerous ways to implement PV modules as an additional energy source for a building, be it mounted on the rooftop, or building integrated (BIPV). An analysis of BIPV consisting of 8 modules with...
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LEGAL ASPECTS OF ELECTRIC ENERGY GENERATION IN A FLOATING POWER PLANT
PublicationThis paper discusses the characteristics of pollution and legal regulations governing investment projects affecting the environment. It describes a combined system of a compression ignition engine and a steam turbine, whose aim, when placed on a floating platform, is to produce electric energy in a so-called distributed generation system. Such a system involves a reciprocating internal combustion engine and a connected steam turbine...
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Flexible dye-sensitized solar cells based on Ti/TiO2 nanotubes photoanode and Pt-free and TCO-free counter electrode system
PublicationFlexible dye-sensitized solar cells (DSSCs) are getting more attention compared to standard glass covered DSSCs due to their unique commercial applications (e.g. tents or sail surfaces) and the possibility of rolling up into a small, portable device. In this work, titania nanotubes (TiO2 NT) modified with titania nanoparticles (TiO2 NP) were photoelectrochemically characterized as an anode for flexible dye-sensitized solar cells....