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Wyniki wyszukiwania dla: QUANTUM-STATE TRANSFER
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Potential applications of crude glycerol in polymer technology–Current state and perspectives
PublikacjaThe increasing use of bio-based fuels and fuel additives, among them biodiesel, causes significant surplus of crude glycerol on the market which creates new challenges in terms of its sustainable utilization. A lot of ways for the incorporation of this by-product into different branches of industry requires purification by expensive and complicated processes. Therefore, researchers are seeking for applications of untreated crude...
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Caratheodory solutions to hyperbolic functional differential systems with state dependent delays
PublikacjaMetodą bicharakterystyk i metodą nierówności całkowych dowodzi się istnienia uogólnionych rozwiązań układów równań różniczkowo-funkcyjnych cząstkowych z odchylonym argumentem zależnym od funkcji niewiadomej.
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Comparative Study of Taste Substance Sensing by Liquid Membrane Oscillator and Electrochemical Systems With All-Solid-State Electrodes
PublikacjaIn food industry, different types of sensors are used for characterizing and quantifying taste substances. Therefore, it is important to establish the principal advantages and disadvantages of these sensors for optimal application. In this paper, two possible systems are compared for sensing the four fundamental tastes: sour (citric acid), salty (sodium chloride), sweet (sucrose), and bitter (caffeine or quinine hydrochloride). One...
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Monitoring of odors emitted from stabilized dewatered sludge subjected to aging using proton transfer reaction–mass spectrometry
PublikacjaOne of the potential emission sources of odorous compounds from wastewater treatment plants is sludge processing. The odorous compounds released from dewatered sludge can result in odor nuisance. This study concerns the use of flux hood chamber combined with proton transfer reaction—time of flight—mass spectrometry (PTR-MS) technique for periodical monitoring of odorous compounds emitted from aged, stabilized dewatered sludge samples...
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Analysis of volatile fraction of sweetie (Citrus maxima × Citrus paradisi) and its parent fruit using proton transfer reaction mass spectrometry
PublikacjaThe quality of the fruit is affected by several main ingredients and the aroma plays a fundamental role during the selection of fruit by consumers. In the case where several fruit have similar aromas and only one of them has specific health properties, it is very important to find the differences in the volatile organic compounds (VOCs) composition to distinguish these samples. Such situations are often found for hybrid fruit....
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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A fast procedure of stress state evaluation in magnetically anisotropic steels with the help of a probe with adjustable magnetizing field direction
PublikacjaThe paper presents a novel approach to the stress state evaluation issue. It deals with a strongly (magnetically) anisotropic materials for which a direct interpretation of the Barkhausen effect (BE) intensity would lead to erroneous results. In such a case one has to take into account both the measured BE intensity and the orientation of the magnetisation direction relative to the magnetic easy axis. For the in plane stress distribution...
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Effect of selective doping on the spatial dispersion of donor-induced quantum dots in Si nanoscale transistors
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Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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Excimer-based red-infrared organic light emitting diodes with very high quantum efficiency
PublikacjaW pracy opisano konstrukcję wydajnej organicznej ekscymerowej diody EL emitującej światło czerwone i podczerwone z wykorzystaniem organicznego kompleksu platyny.
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Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones
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Bound entanglement maximally violating Bell inequalities: quantum entanglement is not fully equivalent to cryptographic security
PublikacjaW pracy pokazano, że czterokubitowy stan o splątaniu związanym może maksymalnie łamać prostą nierówność Bella podobną do standardowej nierówności CHSH. Prostota rozważanego układu oraz odporność splątania sprawiają, że łamanie to jest obiecujące dla współczesnej technologii eksperymentalnej. Z drugiej strony, splątanie tego stanu nie pozwala na destylację bezpiecznego klucza kryptograficznego, zatem ani splątanie, ani maksymalne...
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Experimental and Quantum Chemical Evaluation of 8-Hydroxyquinoline as a Corrosion Inhibitor for Copper in 0.1 M HCl
PublikacjaThe corrosion inhibition properties of 8-hydroxyquinoline (8-HQ) in 0.1 M HCl for copper have been investigated by using experimental (electrochemical impedance spectroscopy (EIS), dynamic electrochemical impedance spectroscopy (DEIS), and potentiodynamic polarization) and theoretical methods complemented by surface morphological examination with the aid of scanning electron microscopy (SEM) and electron dispersive X-ray spectroscopy...
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Online Volatile Compound Emissions Analysis Using a Microchamber/Thermal Extractor Coupled to Proton Transfer Reaction-Mass Spectrometry
PublikacjaIndoor air is a complex and dynamic mixture comprising manifold volatile organic compounds (VOCs) that may cause physiological and/or psychological discomfort, depending on the nature of exposure. This technical note presents a novel approach to analyze VOC emissions by coupling a microchamber/thermal extractor (μ-CTE) system to a proton transfer reaction-mass spectrometer (PTR-MS). This configuration provides an alternative to...
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Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
PublikacjaAccording to K. E. Drexler, advanced mechanosynthesis will employ advanced nanomachines, but advanced nanomachines will themselves be product of advanced mechanosynthesis. This circular relationship must be broken in SPM technology development. In the article, the possibility of use easy available commercial CNT tips to assembly silicon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target class...
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Investigation of sour substances by five-channel potentiometric taste sensor containing all-solid-state-electrodes ( ASSEs)
PublikacjaAn elaboration of taste sensor for discrimination of different food products is of great importance for food industry. Potentiometric taste sensor containing ion selective electrodes with lipid/polymer membranes has already been applied commercially in food industry. However, time-consuming and demanding preconditioning method of ions selective electrodes as well as maintenance of electrodes’ bodies are disadvantages of this taste...
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INVESTIGATION OF SOUR SUBSTANCES BY FIVE-CHANNEL POTENTIOMETRIC TASTE SENSOR CONTAINING ALL-SOLID-STATE- ELECTRODES (ASSEs)
PublikacjaAn elaboration of taste sensor for discrimination of different food products is of great importance for food industry. Potentiometric taste sensor containing ion selective electrodes with lipid/polymer membranes has already been applied commercially in food industry. However, time-consuming and demanding preconditioning method of ions selective electrodes as well as maintenance of electrodes’ bodies are disadvantages of this taste...
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Static magnetic multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaWe study far- and near-field magnetic and electric multipole moments induced in the ground state of the Dirac one-electron atom placed in a weak 2L-pole magnetostatic field. The analysis is carried out within the framework of the first-order Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian expansion of the generalized Dirac-Coulomb Green function [Szmytkowski, J. Phys. B 30, 825 (1997);J. Phys. B 30, 2747(E)...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Monitoring the BTEX Volatiles during 3D Printing with Acrylonitrile Butadiene Styrene (ABS) Using Electronic Nose and Proton Transfer Reaction Mass Spectrometry
PublikacjaWe describe a concept study in which the changes of concentration of benzene, toluene, ethylbenzene, and xylene (BTEX) compounds and styrene within a 3D printer enclosure during printing with different acrylonitrile butadiene styrene (ABS) filaments were monitored in real-time using a proton transfer reaction mass spectrometer and an electronic nose. The quantitative data on the concentration of the BTEX compounds, in particular...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Solid-State Modification of Poly(butylene terephthalate) with a Bio-Based Fatty Acid Dimer Diol Furnishing Copolyesters with Unique Morphologies
PublikacjaCopolyesters based on poly(butylene terephthalate) (PBT) and a bio-based fatty acid dimer diol (FADD) were prepared by solid-state modification (SSM). The chemical incorporation of the FADD into the backbone of the PBT was proven using various techniques. It was clear that the incorporation rate was diffusion-limited rather than reaction-limited. From quantitative 13C NMR a nonrandom chemical microstructure was obtained at all...
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Nanoparticles preparation using microemulsion systems
PublikacjaMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...
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Materials for Mediator-free Electron Transfer in the Enzymatic Electrodes of Biobatteries and Biofuel Cells
PublikacjaWe present functionalization of single-walled carbon nanotubes (SWCNTs) and their application in the enzymatic fuel cells construction. SWCNTs were covalently modified with different types of aromatic moieties. Free radical reaction was employed to create direct carbon-carbon bond between moiety and SWCNTs. In second approach functionalization takes place through amide bonding. Functionalized SWCNTs were characterized by spectroscopy...
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Design Considerations of GaN Transistor Based Capacitive Wireless Power Transfer System
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Mass transfer of HCl and H2O across the hydrophobic membrane during membrane distillation
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The Oxygen Transfer Capacity of Submerged Plant Elodea densa in Wastewater Constructed Wetlands
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Online Pest Warning System—Support for Agriculture and Transfer from Science to Practice
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Influence of ci rcuit parameters on the procces of current transfer in thehybrid circuit breaker.
PublikacjaW artykule przedstawiono działanie hybrydowego bezstykowego ogranicznika prądów zwarciowych w oparciu o symulację komputerową oraz porównanie eksperymentu z symulacją komputerową przy pomocy programu MATLAB i PSPICE. Przedstawiono również wady i zalety obliczeń numerycznych przeprowadzonych z zastosowaniem komercyjnych programów na analizę działania łącznika hybrydowego.W analizie uwzględniono model hybrydowego ogranicznika...
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Electroabsorption study of metal-to-ligand charge transfer in an organic complex of iridium (III).
PublikacjaW pracy zmierzono i zinterpretowano widmo elektroabsorpcji (EA) próżniowo naparowanych warstw organicznego kompleksu Ir(ppy)3, powszechnie stosowanego jako emiter fosforescencyjny w organicznych diodach elektroluminescencyjnych. Analiza widma EA potwierdziła fakt,że niskoenergetyczne stany elektronowe tego kompleksu związane są z przeniesieniem ładunku metal-ligand.
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The effect of plate size on the natural convective heat transfer intensity of horizontal surfaces
PublikacjaW pracy przedstawiono badania wpływu rozmiarów płyty prostokątnej poziomej na intensywność wymiany ciepła w warunkach konwekcji swobodnej. Zaproponowano dwa zakresy: dla płyt o wymiarze charakterystycznym mniejszym niż 0,1 m - 0,2 m intensywność konwekcyjnej wymiany ciepła jest odwrotnie proporcjonalna do szerokości płyty, dla płyt szerszych niż 0,2 m szerokość płyty nie wpływa znacząco na współczynnik konwekcyjnej wymiany ciepła....
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Influence of porous coating on heat transfer during R22 and R134a flow boiling.
PublikacjaPrzedstawiono wpływ powłoki porowatej na przenoszenie ciepła i spadku ciśnienia podczas wrzenia w przepływie czynników chłodniczych, R22 i R134a.
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Influence of pressure on heat transfer during pool boiling on smooth tube bundle
PublikacjaPrzedstawiono wyniki badań eksperymentalnych wrzenia wody, metanolu i R141b na pęu rur głądkich w warunkach podcisnienia i ciśnienia atmosferycznego
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Experimental study of flow pattern and heat transfer during steam drying of wood
PublikacjaBadania wysokotemperaturowego suszenia drewna zostały zainspirowane koniecznością instensyfikacji wymiany ciepła i masy na potrzeby przemysłu drzewnego, a w szczególności meblarskiego, w zakresie doskonalenia metod suszenia drewna, modelowania intensyfikacji wymiany ciepła i masy w elementach suszonych, opracowania ekologicznych i energooszczędnych systemów suszarniczych, ochrony środowiska związanej z racjonalnym zużyciem energii,...
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Prediction of flow boiling heat transfer data for R134a, R600a and R290 in minichannels
PublikacjaIn the paper presented is the analysis of the results of calculations using a model to predict flow boiling of refrigerants such as R134a, R600a and R290. The latter two fluids were not used in development of model semiempirical correction. For that reason the model was verified with present experimental data. The experimental research was conducted for a full range of quality variation and a relatively wide range of mass velocity....
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Turbulent heat transfer in thin liquid films at low and high heat fluxes
PublikacjaW pracy przedstawiono rozważania turbulentnej wymiany ciepła w cienkich filmach cieczowych powstałych w wyniku uderzenia strugi przy małych i dużych strumieniach ciepła. W ostatnim przypadku może dojść do wrzenia filmu cieczowego. Oba zjawiska zamodelowano i uzyskano odpowiednie rozkłady temperatury i pedkosci.
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Heat transfer enhancement, flow visualization and friction characteristics in rib-roughened channels
PublikacjaW pracy przedstawiono wyniki badań eksperymentalnych związanych z intensyfikacją wymiany ciepła w kanałach wyposażonych w żebra, które poprawiają warunki przejmowania ciepła od ścianki do przepływającego medium. W badaniach wykorzystano system PIV oraz termografię ciekłokrystaliczną.
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Interfacial Charge Transfer Complexes in TiO2-Enediol Hybrids Synthesized by Sol–Gel
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Silicon polypodands: a new class of efficient solid–liquid phase-transfer catalysts
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Application of a new class B-podands in solid–liquid phase transfer catalysis
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A new type of B-podand catalysts for solid–liquid phase transfer reactions
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The Effects of Cross-Link Density and Chemical Exchange on Magnetization Transfer in Polyacrylamide Gels
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Experimental Investigation of an Intensified Heat Transfer Adsorption Bed (IHTAB) Reactor Prototype
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Influence of rotating magnetic field on gas-liquid volumetric mass transfer coefficient
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