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Search results for: AB INITIO CALCULATIONS
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Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd2Si
PublicationWe report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublicationWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Determination of the theoretical and actual working volume of a hydraulic motor
PublicationA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublicationA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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Influence of Gaps’ Geometry Change on Leakage Flow in Axial Piston Pumps
PublicationAxial piston pumps are the core elements of most medium and high-pressure hydraulic systems. High volumetric efficiency and high working pressures are the main advantages of this type of pumps. Therefore it is necessary to accurately calculate the leakage flow through the gaps to design efficient high-pressure pump. The main difficulty of such calculations is the fact, that the gaps change their geometry during pumping process....
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The assessment of metrological properties of segmental orifice based on simulations and experiments
PublicationSegmental orifices are often used to measure flows of heterogeneous mixtures, especially in flow meters in the power industry, for example. The orifice (with module m= 0.25) was installed in a stainless-steel pipe with internal diameter of 50 mm, placed in a hydraulic water system. The research was performed for Reynolds numbers ranging from 9,000 to 17,000. The flow characteristics of this orifice obtained based on simulation...
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Design Evolution of the Ultrasonic Piezoelectric Motor Using Three Rotating Mode Actuators
PublicationThe development process and experimental investigation of the multicell piezoelectric motor is presented in this paper. The proposed design consists of three individual cells integrated into the stator, double rotor, and a preload system. Those elements are combined into a symmetrical structure of the motor. The two new prototypes have been designed, simulated and tested. Finite element numerical analysis is carried out to obtain...
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HEAVE MOTION OF A VERTICAL CYLINDER WITH HEAVE PLATES
PublicationThe shape of a vertical cylinder resembles the classic form of a spar platform. Spar platforms are floating platforms that are successfully used in waters of great depths and have several advantages that mean they are readily used in the oil industry. Many of these advantages are also relevant to their application for offshore wind turbines, which is currently being considered. In the hydrodynamic analysis of spar platforms, the...
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A Direct Modulation for Matrix Converters based on the Onecycle Atomic operation developed in Verilog HDL.
PublicationThis paper presents a fast direct Pulse Width Modulation (PWM) algorithm for the Conventional Matrix Converters (CMC) developed in Verilog Hardware Description language (HDL). All PWM duty cycle calculations are performed in one cycle by an atomic operation designed as a digital module using FPGA basic blocks. The algorithm can be extended to any number of output phase. The improved version of the discontinuous Direct Analytic...
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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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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublicationExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
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Influence of sheet/purlin fasteners spacing on shear flexibility of the diaphragm
PublicationThe paper presents the influence of sheet/purlin fasteners location (in reference to trapezoidal profile cross section) on shear flexibility of the cladding acting as a diaphragm. Analytical procedures were presented and their limitations were discussed. Next, selected schemes of fasteners location, known from engineering practice, but not included in European codes and recommendations, were analysed numerically in order to observe...
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Large deformation modelling of CPT probing in soft soil—pore water pressure analysis
PublicationThis paper presents the results of finite element modelling with Updated Lagrangian formulation of the Cone Penetration Test in soft soil deposit located in Jazowa, Poland. The numerical calculations are carried out for homogenous, normally consolidated, organic soil layer. The Modified Cam Clay constitutive model for soft soil and Coulomb model for interface are used. The study compares the registered pore water pressure distributions...
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Detection of debonding in adhesive joints using Lamb wave propagation
PublicationAdhesively bonded joints are widely used in many branches of industry. Mechanical degradation of this type of connections does not have significant symptoms that can be noticed during visual assessment, so non-destructive testing becomes a very important issue. The paper deals with experimental investigations of adhesively bonded steel plates with different defects. Five samples (an intact one and four with damages in the form...
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Modelling of Longitudinal Elastic Wave Propagation in a Steel Rod Using the Discrete Element Method
PublicationThe paper deals with the issue of modelling elastic wave propagation using the discrete element method (DEM). The case of a longitudinal wave in a rod with a circular cross-section was considered. A novel, complex algorithm consisting of the preparation of models and simulation of elastic waves was developed. A series of DEM models were prepared for simulations, differing in discretisation and material parameters. Additional calculations...
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The Impact of Sloshing Liquids on Ship Stability for Various Dimensions of Partly Filled Tanks
PublicationLiquid sloshing phenomenon taking place in partly filled ships' tanks directly affects the stability of a vessel. However, only static calculations are carried out onboard ships nowadays and static transfer of liquid weight is taken into account in the course of routine stability calculation. The paper is focused on a dynamic heeling moment due to liquid sloshing in tanks onboard ships. A number of numerical simulations of liquid...
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A Method of Assessment of the Liquid Sloshing Impact on Ship Transverse Stability
PublicationLiquid sloshing phenomenon taking place in partly filled ships? tanks directly affects the stability of a vessel. However, only static calculations are carried out onboard ships nowadays and static transfer of liquid weight is taken into account in the course of routine stability calculation. The paper is focused on a dynamic heeling moment due to liquid sloshing in tanks onboard ships. The set of numerical simulations of liquid...
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Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
PublicationZinc and cadmium complexes containing silanethiolate anions and methanol or water were synthesized and characterized by X-ray diffraction, FT-IR and NMR spectroscopy, and DFT calculations. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [Zn{SSi(OAr)3}2(L)2] where L = CH3OH (2)...
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Numerical analysis by FEM and analytical study of the dynamic thermal behavior of hollow bricks with different cavity concentration
PublicationThis paper presents the investigation results on the influence of the cavity concentration in hollow bricks on static and dynamic thermal parameters: a time lag, a decrement factor, an equivalent thermal diffusivity (ETD) and an equivalent thermal conductivity (ETC). The dynamic thermal behavior of hollow bricks is studied with an optimized cavity shape to reduce the intensity of radiation and convective heat exchange. The thermal...
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Wydłużanie krzywej przejściowej w analitycznej metodzie projektowania
PublicationW pracy przedstawiono problematykę wydłużania krzywych przejściowych, wykorzystując do tego celu analityczną metodę projektowania. Podstawę analizy stanowiły obliczenia numeryczne przeprowadzone dla szerokiego zestawu parametrów charakteryzujących standardowy układu geometryczny. Po sformułowaniu odpowiednich zależności teoretycznych rozpatrzono kwestie znaczenia wielkości promienia łuku kołowego i kąta zwrotu trasy na uzyskane...
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Modyfikacja połączenia dźwigara ze słupem w konstrukcji stalowej Terminalu T2 Portu Lotniczego w Gdańsku
PublicationW2015 r. ukończono rozbudowę Terminalu T2 Portu Lotniczego im. Lecha Wałęsy wGdańsku. Politechnika Gdańska pełniła nadzór naukowy nad rozbudową obiektu. Wykonano wiele analiz, których celem była weryfikacja pracy konstrukcji w fazach montażu oraz w stanie docelowym. Wnioski z przeprowadzonych badań doprowadziły do modyfikacji oparcia dźwigarów dachowych na stalowych słupach nośnych, z uwagi na stwierdzone lokalne przekroczenia...
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Modelowanie losowych imperfekcji geometrycznych przestrzennych konstrukcji metalowych
PublicationImperfekcje geometryczne zbiorników, silosów i powłok siatkowych mogą znaczą-co wpłynąć na ich nośność, a więc powinny być one uwzględniane w obliczeniach komputerowych i w procesie projektowania. Wykazano, że przy podstawowych obcią-żeniach, działających na tego typu konstrukcje, tj. podciśnieniu oraz naporu wiatru i śniegu (w przypadku powłok siatkowych), wykazują wyraźne różnice w porównaniu z analogicznymi wynikami dla tych...
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Skutki zwarć łukowych w średnionapięciowych rozdzielnicach okrętowych z izolacją powietrzną
PublicationW artykule scharakteryzowano moc i napięcie łuku, jak również przedstawiono model termodynamiczny służący do obliczania ciśnienia i temperatury gazów w otoczeniu łuku zwarciowego. Przedstawiono przykładowy układ elektrowni okrętowej i zasilania najważniejszych odbiorników na statku do przewozu kontenerów, w tym 600 kontenerów chłodzonych. Na podstawie parametrów prądnic i silników, odbiorników zasilanych z rozdzielnicy głównej...
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Numeryczna analiza dynamiczna wieszaków w łukowym wiadukcie kolejowym. Analiza przypadku
PublicationW artykule przedstawiono analizę dynamiczną wiaduktu kolejowego w ciągu Centralnej Magistrali Kolejowej zlokalizowanego koło Huty Zawadzkiej. W analizie zwrócono szczególną uwagę na lokalną odpowiedź wieszaków na obciążenie przejeżdżającym pociągiem oraz wiatrem. Obliczenia przeprowadzono na podstawie wykonanego modelu MES. Zweryfikowano poprawność modelu poprzez porównanie uzyskanych wyników z wartościami pomierzonymi. Przeprowadzono...
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Measurements of the rms currents in two phases in a ship power station with two generators operating in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the rms...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Determination of the ratio resistors in the input circuits of the NTC10k thermistor calibration system
Open Research DataThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Measurements of the fundamental harmonic frequency of voltages on main bars in a ship power station
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the fundamental...
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Measurements of the rms voltages on main bars in a ship power station with two generators operating in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the rms...
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Polyacrylamide substrate viscosity impact on temozolomide activity in glioblastoma cells by flow cytometry and rheological measurements
Open Research DataDataset includes raw data on cell lines LN-229 and LN-18 treated with temozolomide measured by flow cytometry, rheometry and cell projections. It also includes calculations necessary for creation of figures and conclusions based on those figures in the publication titiled: "Substrate viscosity impairs temozolomide-mediated inhibition of glioblastoma...
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Wielokryterialna analiza porównawcza lokalizacji źródeł wytwórczych energii elektrycznej
PublicationArtykuł przedstawia ranking lokalizacji czterech źródeł wytwórczych energii elektrycznej: biogazowni rolniczej, biogazowni utylizacyjnej oraz dwóch elektrowni fotowoltaicznych, wykonany przy użyciu połączonych metod Analitycznego Procesu Hierarchicznego (AHP) oraz taksonomii numerycznej. Omówiono zalety połączenia metod, przedstawiono przykład zastosowania oraz wskazano kryteria o największym i najmniejszym wpływie na realizację...
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Combined operation of 900MW power plant with the ORC through the bleed steam extraction point and CO2 recovery system
PublicationThe work presented here is aimed at utylisation of waste heat in the reference supercritical power plant in the manner to produce electricity in ORC installation. The waste heat is available in the form of a stream of hot water at 90 C, recovered from the exhaust gases in the amount of 200MW. Such low enthalpy heat source is rather insufficient to produce a good quality vapour to feed the ORC turbine. Therefore an original approach...
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublicationAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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HIGH TEMPERATURE HEAT PUMPS – PERSPECTIVE HEATING SYSTEMS?
PublicationIn the paper presented are authors own concepts of high temperature compressor heat pumps for the utilisation of medium and low temperature sources of heat. Working fluids for use in high temperature heat pumps are discussed, as well as the criteria for their selection. Analyses are presented for the production of in the upper steam source at 130 °C. One-stage systems and cascade systems were analyzed. An analysis of the coefficient...