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Search results for: ELECTRON DENSITY TRANSFER
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Structure and elastic properties of Mg(OH)2from density functional theory
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Energetic density of states in copper phthalocyanine studied by modulated photocurrent method
PublicationPrzy pomocy metody modulowanych fotoprądów określono różniczkowy i całkowy rozkład stanów pułapkowych w naparowanej ftalocyjaninie miedzi w koplanarnej konfiguracji elektrod próbki.
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Direct estimation of functional and density operators by local operations and classical communication.
PublicationWykazano, że można dokonywać detekcji splątania w paradygmacie odległych laboratoriów. Pokazano, jak można fizycznie zaimplementować strukturalne przybliżenie fizyczne niefizycznego odwzorowania w tym paradygmacie.
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Synthesis and Testing of BCZY/LNZ Mixed Proton–electron Conducting Composites for Fuel Cell Applications
PublicationA composite of BaCe0.6Zr0.2Y0.2O3–δ and Li2O:NiO:ZnO was investigated for fuel cell applications. The composite was successfully synthesized and its phase stability was confirmed at temperatures up to 900 °C. The influence of sintering and pressing aids on density was also investigated. Electrical properties were measured. DC electrical conductivity was about 8•10-4 S/m at 845 K. Open circuit voltage measurements in wet hydrogen...
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Application of surface active amino acid ionic liquids as phase-transfer catalyst
PublicationFive structurally related morpholinium derived ionic liquids containing N-acetyl-glycinate anion were synthesized and their thermal stability, surface properties and activity as phase transfer catalysts investigated. The thermal properties were studied by differential scanning calorimetry, while the adsorption at the air/water interface and micellization behavior was analyzed by surface tension measurements, conductometry and isothermal...
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Modeling N2O behavior during denitrification with different carbon sources and electron acceptors
PublicationA mathematical model was developed for identification of the most important mechanism leading to nitrous oxide (N2O) accumulation in denitrifying activated sludge systems. The activated sludge model No. 2d (ASM2d) was extended to include intermediate three steps of the denitrification process. The formation and accumulation of nitric oxide (NO) was assumed to be very low in the performed laboratory experiments. These experiments...
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Ultrastructural analysis of the submandibular sialoliths: Raman spectroscopy and electron back-scatter studies
PublicationThe aim of work was the epidemiological analysis of the occurrence of sialolithiasis of the submandibular gland in adults and the evaluation of the ultrastructure of salivary stones. The study sample consisted of 44 sialoliths. Analysis of the structure and chemical composition of sialoliths was performed using a Scanning Electron Microscope and Raman Spectroscopy. Comparing our results with the literature we can say that the epidemiology...
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Modelling of two-component turbulent mass and heat transfer in air-fed pressurised suits
PublicationIn this paper the modelling of an important industrial problem is addressed, which involves the two-component turbulent flow with heat transfer that takes place inside protective clothing. The geometry of the flow boundaries is reconstructed in a CAD system from photogrammetry scan data. The overall model is sufficiently realistic to allow, after validation, design improvements to be tested. Those presented here allow the reduction...
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Performance of a single layer fuel cell based on a mixed proton-electron conducting composite
PublicationMany of the challenges in solid oxide fuel cell technology stem from chemical and mechanical incompatibilities between the anode, cathode and electrolyte materials. Numerous attempts have been made to identify compatible materials. Here, these challenges are circumvented by the introduction of a working single layer fuel cell, fabricated from a composite of proton conducting BaCe0.6Zr0.2Y0.2O3-δ and a mixture of semiconducting...
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COMPARISON OF HEAT TRANSFER CHARACTERISTICS IN SURFACE COOLING WITH BOILING MICROJETS OF WATER, ETHANOL AND HFE7100
PublicationThe basis of microjet technology is to produce laminar jets which when impinging the surface have a very high kinetic energy at the stagnation point. Boundary layer is not formed in those conditions, while the area of film cooling has a very high turbulence resulting from a very high heat transfer coefficient. Applied technology of jet production can result with the size of jets ranging from 20 to 500μm in breadth and 20 to 100μm...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Inverse heat transfer problem solution of sounding rocket using moving window optimization
PublicationAn Inverse Heat Transfer Problem is solved for a sounding rocket module given its geometry and measured temperature profile. The solution is obtained via moving window optimization, a technique for solving inverse dynamics. An analysis is performed to modify the method to avoid oscillatory behavior of the resulting heat flux profile. The method parameters are tuned in relation to characteristic phases of the flight. Results are...
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Scanning electron microscopy (SEM) images of the boron-doped carbon nanowalls surfaces
Open Research DataThe dataset contains the scanning electron micrographs (SEM), revealing the surface morphology of boron-doped carbon nanowalls electrodes on silicon substrates. The surface is characterized by nano-walled structures. The obtained electrodes were doped with boron at the level of [B]/[C] = 5000ppm in the gas atmosphere during the synthesis.
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Scanning electron microscopy (SEM) images of the boron-dopied carbon nanowalls surfaces
Open Research DataThe dataset contains the scanning electron micrographs (SEM), revealing the surface morphology of boron-doped carbon nanowalls electrodes on silicon substrates. The surface is characterized by nano-walled structures. The obtained electrodes were doped with boron at the level of [B]/[C] = 1200ppm in the gas atmosphere during the synthesis.
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Scanning electron microscopy (SEM) images of the boron-doped carbon nanowalls surfaces
Open Research DataThe dataset contains the scanning electron micrographs (SEM), revealing the surface morphology of boron-doped carbon nanowalls electrodes on silicon substrates. The surface is characterized by nano-walled structures. The obtained electrodes were doped with boron at the level of [B]/[C] = 2000ppm in the gas atmosphere during the synthesis.
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe 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 is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Influence of nanoparticle concentration on convective heat transfer of water-Al2O3 nanofluids inside horizontal tubes
PublicationThis work presents preliminary results of the experimental investigation of the forced convection heat transfer of water-Al2O3 nanofluids inside stainless steel tube with 8 mm internal diameter and 2000 mm length. Nanoparticles were tested at the concentrations of 0.01%, 0.1%, 1% and 5% by weight and the Reynolds number range encompasses laminar as well as turbulent flows.
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Prediction of flow boiling heat transfer coefficient for carbon dioxide in minichannels and conventional channels
PublicationIn the paper are presented the results of calculations using authors own model to predict heat transfer coefficient during flow boiling for carbon dioxide. The experimental data from various researches were scrutinised conducted for a full range of quality variation and wide range of mass velocity. The aim of the study was to test the sensitivity of the in-house model. The work shows the importance of taking into account surface...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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The dataset of coupling coefficients for rotating receiver of multicoil dynamic wireless power transfer system
Open Research DataThe provided dataset is part of the simulation results shown in related journal paper "Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer".
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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IEEE TRANSACTIONS ON ELECTRON DEVICES
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Tunable emission and energy transfer of B2O3–Bi2O3–AlF3 glass system doped with Eu3+/Dy3+
PublicationThe structure and luminescent properties of the B2O3–Bi2O–AlF3 glass system doped with Eu3+/Dy3+ ions in different molar ratios were studied. A series of glasses were synthesized by the conventional melt quenching technique. Glass transition and crystallization temperatures were examined by Differential Thermal Analysis (DTA) measurements. The amorphous character of the prepared samples was confirmed by the X-ray diffraction (XRD)...
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Experimental verification of natural convective heat transfer phenomenon from isothermal cuboids
PublicationArtykuł przedstawia wyniki badań eksperymentalnych konwekcyjnej wymiany ciepła od powierzchni izotermicznego prostopadłościanu o stosunkowo dużych rozmiarach (t.j. 1.5 m x1 m x 0.5 m). Celem tych badań było otrzymanie wyników, które można by porównać z otrzymanymi dla obiektu w mniejszej skali i prezentowano we wcześniejszych doniesieniach (Int. J. Heat Mass Transfer 46 (2003) 2169-2178). Rozwiązanie eksperymentalne przeprowadzono...
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Comparing Phylogenetic Trees by Matching Nodes Using the Transfer Distance Between Partitions
PublicationAbility to quantify dissimilarity of different phylogenetic trees describing the relationship between the same group of taxa is required in various types of phylogenetic studies. For example, such metrics are used to assess the quality of phylogeny construction methods, to define optimization criteria in supertree building algorithms, or to find horizontal gene transfer (HGT) events. Among the set of metrics described so far in...
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The lows of thermodynamics: cell energy transfer
PublicationW pracy przedstawiono zasady termodynamiki i wymiany ciepła w organizmach żywych i urządzeniach technicznych. Przedstawiono zasady stosowania praw fizycznych związanych z konwersją energii w organizmach żywych.
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Modelling of heat transfer in flow boiling
PublicationW pracy przedstawiono zagadnienia związane z modelowaniem wrzenia w przepływie w kanałach o małej średnicy. Przedstawiono modyfikację rozwijanej przez autorów korelacji umożliwiającej wyznaczanie współczynnika przejmowania ciepła podczas wrzenia w przepływie.
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The best practices transfer part II
PublicationThis report has been produced within Work Package 4 of the EU-funded project QUICK IGA The project is part-financed by the European Regional Development Fund (ERDF) through the Baltic Sea Region Programme 2007-2013
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Międzypokoleniowy transfer wiedzy w przedsiębiorstwach
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Simplified modelling of heat transfer in groundwater
PublicationPrzenoszenie ciepła w wodach podziemnych jest skomplikowanym, przestrzennym procesem. Z tego względu do rozwiązywania zadań praktycznych celowe jest konstruowanie modeli uproszczonych. W pracy zaproponowano sposób formułowania modelu dwuwymiarowego. Został on pozytywnie zweryfikowany na przykładzie badania przyczyn strat energii cieplnej w elektrowni Kozienice.
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Implementation of the Boundary Element Method to Two-Dimensional Heat Transfer with Thermal Bridge Effects
PublicationThe work presents an application of the boundary element method applied to a two-dimensional conductive heat transfer. The algorithm of the method is explained and its advantages are outlined. Green's function as a fundamental solution for Poisson's equation in two dimensions was used and the direct approach was applied. The presented results concern building construction elements as typical cases of thermal bridges. Some properties...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn 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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Coherent electron transport in hydrocarbon molecular devices
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Electron magnetic resonance study of the Ni47Co3Mn35.5In14.5 ribbons
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Free electron laser infrastructure in Europe 2012
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A Theoretical Model for Indirect Dissociative Electron Attachment
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An excess electron binding to the `purple' zwitterion quinonoid
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The Eliashberg study of the electron–phonon superconductivity inYSn3compound
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Non-adiabatic superconductivity in the electron-doped graphene
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Electron collisions with boron trichloride (BCl3) molecules
PublicationPrzedstawiono wyniki pomiarów absolutnych, całkowitych przekrojów czynnych na rozpraszanie elektronów na drobinach BCl3. Pomiary przeprowadzono w zakresie energii 0.3 - 370eV. Otrzymane wyniki porównano z dostępnymi cząstkowymi przekrojami czynnymi (tj. sprężystym, jonizacyjnym. Przedyskutowano rolę peryferyjnych atomów molekuły, zestawiając wyniki pomiarów całkowitych przekrojów czynnych dla drobin BCl3 i BF3.
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Electron scattering by sulfur tetrafluoride (SF4) molecules
PublicationZmierzono absolutny, całkowity przekrój czynny na rozpraszanie elektronów na drobinach SF4 w zakresie energii 0.1-370 eV. Wyniki porównano z oszacowaniami przeprowadzonymi wcześniej w oparciu o cząstkowe, tj. sprężyste i jonizacyjne przekroje czynne dla SF4. Otrzymane charakterystyki dla drobiny SF4 zestawiono z wynikami uzyskanymi dla drobin SFn (n=1,2,6)
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Electron collision with sulfuryl chloride (SO2Cl2) molecule
PublicationStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne (TCS) na zderzenie elektronów z drobinami SO2Cl2 w zakresie energii 0.5-150 eV. Stwierdzono obecność głębokiego minimum przy ok. 1.8 eV i szerokiego maksimum w pobliżu 9.5 eV. Przeprowadzono porównanie z dostępnymi wynikami dla innych związków zawierających grupę sulfonową.
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Electron collision with B(CD3)3 molecules
PublicationArtykuł prezentuje całkowite przekroje czynne na rozpraszanie elektronów na drobinach B(CD3)3 zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi obliczonymi dla drobiny B(CD3)3 dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających bor.
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Dissociative electron attachment of furan, tetrahydrofuran, and fructose
PublicationPrzeprowadzono badania wychwytu dysocjacyjnego elektronów w cząsteczkach furanu, tetrahydrofuranu i fruktozy w przedziale energii 0-14eV. Stwierdzono, że w przypadku wychwytu elektronów o energiach poniżej progu wzbudzenia (< 3eV), jedynie fruktoza jest podatna na rozerwanie pierścienia cukrowego. W cząsteczkach furanu i tetrahydrofuranu struktury rezonansowe odpowiadające fragmentom pierścienia pojawiają się dla energii elektronów...
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Electron-hexafluoropropene (C3F6) scattering at intermediate energies
PublicationPrzedstawiono wyniki pomiarów całkowitego absolutnego przekroju czynnego dla drobiny C3F6, w zakresie energii 30-370 eV. Pomiary były przeprowadzone na aparaturze pracującej w oparciu o liniową metodę transmisyjną. Przedyskutowano cechy energetycznego widma przekroju czynnego dla drobin perfluorowanych.
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Low-energy electron-hexafluoropropene (C3F6) scattering
PublicationZmierzono przekrój czynny na rozproszenie elektronów na drobinie C3F6 a zakresie energii 0.5 - 30 eV. Zaobserwowano dwa maksima o charakterze rezonansowym dla energii 3.2 eV oraz 9.5 eV. Wykazano wyraźny wpływ fluoryzacji na otrzymywane zależności energetyczne przekroju czynnego.
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Dissociative excitation of carbon disulfide by electron impact.
PublicationZbadano wzbudzenie dysocjacyjne cząsteczek dwusiarczku węgla w zderzeniach z elektronami prowadzące do utworzenia rodników CS w stanie wzbudzonym A1Pi.Wyznaczono energię progu wzbudzenia dysocjacyjnego oraz obsadzenie poziomów oscylacyjnych v=0 i 1 rodnika CS.
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Electron scattering from C4H6 and C4F6 molecules.
PublicationZmierzono całkowity przekrój czynny (TCS) na zderzenie elektronów z izomerami C4H6 i z drobiną C4F6. Pomiary przeprowadzono w oparciu o liniową metodę transmisyjną. Dla izomerów C4H6 stwierdzono różnice w kształcie i wielkości TCS w obszarze niskich energii. Wskazano na efekt fluoryzacji.