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Search results for: CHEMICAL THEORY OF MACHINES
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Development of environmental analytics and monitoring. Case study - Chemical Faculty of Gdansk University of Technology (GUT) = Rozwój analityki środowiskowej i monitoringu - działalność na Wydziale Chemicznym Politechniki Gdańskiej
PublicationOstatnie dekady są okresem gwałtownego rozwoju analityki i monitoringu środowiskowego. Opracowano nowe metodyki i rozwiązania aparaturowe, co pozwoliło na lepszą oceną stanu środowiska i zachodzących w nim procesów.W tym artykule prezentowana jest działalność zespołu analitykow z Wydziału Chemicznego Politechniki Gdańskiej.
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Obróbka chemiczna krzemowych ogniw słonecznych jako najważniejszy etap w recyklingu modułów fotowoltaicznych = Chemical treatment of the crystalline silicon solar cells as the main stage of PV modules recycling
PublicationZaproponowano metodę zagospodarowania krzemowych ogniw fotowoltaicznych, wycofanych z użycia. Dla ogniw PV z krystalicznego krzemu prowadzono następujące po sobie procesy usuwania: powłok metalicznych, warstwy antyrefleksyjnej i złącza n-p przez wytrawianie. Skład roztworów trawiących dostosowywano do różnych rodzajów ogniw krzemowych. W celu opracowania uniwersalnej kąpieli trawiącej konieczne jest wprowadzanie pewnych modyfikacji...
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Chemical treatment of crystalline silicon solar cells as a main stage of pv modules recycling = Obróbka chemiczna krzemowych ogniw słonecznych jako najważniejszy etap w recyklingu modułów fotowoltaicznych
PublicationIn recent years, photovoltaic systems have gained worldwide recognition and popularity as a environmentally friendly way of solving energetic problems. However, a problem of utilizing worn out photovoltaic systems, amount of which will rapidly increase in the future, is yet to be solved. Establishing a technology of recycling and reusing obsolete photovoltaic panels is a necessity.Photovoltaic modules in crystalline silicon solar...
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Toward Mechanosynthesis of Diamondoid Structures: VI. Quantum-Chemical Molecular Dynamics Comparison of Conditions for the STM Tip Driven Mechanosynthesis on Hydrogenated Si(111), Si(110) and Si(100) Surfaces.
Publicationmożliwość prototypowania przejściowych generacji nano-urządzeń otrzymanych drogą pozycjonowanej mechanosyntezy za pomocą stm wyposażonego w ostrze typu swcnt są analizowane metodą kwantowo-chemicznej dynamiki molekularnej. proponowana strategia syntezy polega na insercji atomów si oraz cząsteczek sih2 we wiązania si-h na uwodornionej powierzchni si(111), si(110) oraz si(100) kryształu krzemu. rezultaty modelowania sugerują, że...
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublicationLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Unusual streaming in chemically reacting gases
PublicationNonlinear stimulation of the vorticity mode caused by losses in the momentum of sound in the chemically reacting gas, is considered. The instantaneous dynamic equation which describes the nonlinear generation of the vorticity mode, is derived. It includes a quadratic nonlinear acoustic source. Both periodic and aperiodic sound may be considered as the origin of the vorticity flow. In the non-equilibrium regime of the chemical reaction,...
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Spectroscopic evaluation of a low power atmospheric pressure mixed argon–helium microwave induced plasma combined with the chemical generation of volatile species for the optical emission spectrometric determination of arsenic, antimony and mercury
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublicationOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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Carboxy derivative of dioxydiphenylpropane diglycydyl ether monomethacrylate as an addtive for composites
PublicationThe modifier of composites was used in the presence of polyetylene polyamine. Physico-mechanical properties and chemical stability of coatings thus obtained were analyzed.
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COLREGS compliance in Evolutionary Sets of Cooperating Ship Trajectories
PublicationIn general, Evolutionary Sets of Cooperating Ship Trajectories combine some of the assumptions of game theory with evolutionary programming and aim to find optimal set of cooperating trajectoriesof all ships involved in an encounter situation. In a two-ship encounter situation the method enables the operator of an on-board collision-avoidance system to predict the most probable behaviour of atarget and to plan the own manoeuvres...
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Mesophilic and thermophilic dark fermentation course analysis using sensor matrices and chromatographic techniques
PublicationProduction of biofuels from biomass is expected to benefit the society and the environment. At present, bio waste residues processing includes hydrolysis, dark fermentation, photofermentation, pyrolysis, gasification, and chemical synthesis. As the composition and the chemical structure of organic substances affect the efficiency of mentioned processes, it is believed that the glucose concentration is a crucial parameter for the...
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Fast, sensitive and reliable multi-residue method for routine determination of 34 pesticides from various chemical groups in water samples by using dispersive liquid – liquid microextraction coupled with gas chromatography – mass spectrometry
PublicationA simple and efficient dispersive liquid-liquid microextraction technique (DLLME) was developed by using a mixture of two solvents: 40 μL of tetrachlorethylene (extraction solvent) and 1.0 mL of methanol (disperser solvent), which was rapidly injected with a syringe into 10mL ofwater sample. Some important parameters affecting the extraction efficiency, such as type and volume of solvents, water sample volume, extraction time,...
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HR-CS FAAS based method for direct determination of total concentrations of Ca, Fe, Mg and Mn in functional apple beverages and evaluation of contributions of the bioaccessible fraction of these elements by in vitro gastrointestinal digestion and chemical fractionation
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On the correspondence between two- and three-dimensional Eshelby tensors
PublicationWe consider both three-dimensional (3D) and two-dimensional (2D) Eshelby tensors known also as energy–momentum tensors or chemical potential tensors, which are introduced within the nonlinear elasticity and the resultant nonlinear shell theory, respectively. We demonstrate that 2D Eshelby tensor is introduced earlier directly using 2D constitutive equations of nonlinear shells and can be derived also using the throughthe-thickness...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublicationIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Allocation of tools to machines in a flexible machining cell. W: Computerintegrated manufacturing. Advanced design and management. Ed.: B. Skołud, D. Krenczyk. Warszawa: Wydaw. Nauk.-Tech.**2003 s. 486-493, 5 rys. 2 tabl.bibliogr. 10 poz. Przydział narzędzi do obrabiarek w elastycznym gnieździe obróbkowym.
PublicationPrzedstawiono zagadnienia modelowania i analizy przepływu narzędzi w wielo-maszynowym elastycznym gnieździe, zorientowanym na wytwarzanie przedmiotów klasy korpus. Zaproponowano oryginalną metodę i algorytmy współbieżnego sze-regowania zadań produkcyjnych i przydziału narzędzi w warunkach ograniczono-ści zasobów systemu. Wybrane strategie przydziału operacji technologicznych i adekwatnych zestawów narzędziowych poddano analizie...
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Reduced Graphene Oxide Joins Graphene Oxide To Teach Undergraduate Students Core Chemistry and Nanotechnology Concepts
PublicationNovel carbon nanomaterials such as reduced graphene oxide (rGO) and graphene oxide (GO) can be easily incorporated into the undergraduate curriculum to discuss basic chemistry and nanotechnology concepts. This paper describes a laboratory experiment designed to study the differences between GO and rGO regarding their physico-chemical properties (e.g. color, hydrophobicity, type of functional groups, electrical conductivity etc.)....
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On the Limiting Distribution of Lempel-Ziv’78 Redundancy for Memoryless Sources
PublicationWe study the Lempel-Ziv'78 algorithm and show that its (normalized) redundancy rate tends to a Gaussian distribution for memoryless sources. We accomplish it by extending findings from our 1995 paper, in particular, by presenting a new simplified proof of the central limit theorem (CLT) for the number of phrases in the LZ'78 algorithm. We first analyze the asymptotic behavior of the total path length in the associated digital search...
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Review: synthetic polymer hydrogels for biomedical applications
PublicationSynthetic polymer hydrogels constitute a group of biomaterials, used in numerous biomedical disciplines, and are still developing for new promising applications. The aim of this study is to review information about well known and the newest hydrogels, show the importance of water uptake and cross-linking type and classify them in accordance with their chemical structure.
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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublicationIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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Microwave assisted liquefaction with crude glycerol as a potential method of brewer's spent grain utylization
PublicationBrewer's spent grain was applied as a low-cost industrial type of lignocellulose biomass in a liquefaction and solvent: biomass ratio on the efficiency of the process, chemical structure and basic properties of obtained prepared polyols and soil residues shed light on the biomass degradation mechanism through application of microwaves and further reaction of degradation products with solvent particles.
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Description and assessment of chemical properties of fruits of the chocolate vine (five-leaf Akebia) Akebia quinata (Houtt.) Decne and dead man's fingers Decaisnea insignis (Griff.) Hokk.f. & Thomson, grown in Szczecin and in the Arboretum in Glinna (northwestern Poland)
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Acyl Meldrum's acid derivatives: application in organic synthesis
PublicationThis review is focused on one of the most important classes of Meldrum's acid derivatives commonly known as acyl Meldrum's acids. The preparation methods of these compounds are considered including the recently proposed and rather rarely used ones. The chemical properties of acyl Meldrum's acids are described in detail, including thermal stability and reactions with various nucleiophiles. The possible mechanisms of these transformations...
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Physical and Thermophysical Properties of 1-Hexyl-1,4-diaza[2.2.2]bicyclooctanium Bis(trifluoromethylsulfonyl)imide Ionic Liquid
PublicationOwing to their unique properties, ionic liquids (ILs) have become a real alternative to organic compounds. Nowadays, ILs are commonly used in a number of areas such as chemical synthesis and separation techniques. However, ionic liquids continue to have a limited applicability in industry because the information on their physical and chemical properties is not readily available. This paper presents, for the first time, the results...
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Spinning Fluids Reactor: A new design of a gas – liquid contactor
PublicationCurrent trends in chemical reactor design are based on adapting these to the requirements of a particular chemical process. Processes involving reactions between the gas and liquid phase in particular require precise adjustment of all parameters. The common denominator for most modern design solutions is enhancement of the mass transfer area and the overall volumetric mass transfer coefficient. Gas – liquid contactors evolved from...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Monitoring and efficiency assessment of biofilter air deodorization using electronic nose prototype
PublicationBiofiltration is one of the techniques used to reduce odorants in the air. It is based on the aerobic degradation of pollutants by microorganisms located in the filter bed. The research presents the possibility of using the electronic nose prototype for monitoring and efficiency assessment of air biofiltration. The study was conducted using model gas mixtures containing representatives of three groups of chemical compounds: n-hexane...
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Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublicationTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
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General paradigm for distilling classical key from quantum states
PublicationIn this paper, we develop a formalism for distilling aclassical key from a quantum state in a systematic way, expandingon our previous work on a secure key from bound entanglement(Horodecki et al., 2005). More detailed proofs, discussion, andexamples are provided of the main results. Namely, we demonstratethat all quantum cryptographic protocols can be recast in away which looks like entanglement theory, with the only changebeing...
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Mitigating metal-organic framework (MOF) toxicity for biomedical applications
PublicationMetal-organic frameworks (MOFs) are a novel class of crystalline porous materials, consisting of metal ions and organic linkers. These hybrid materials are highly porous and have a large specific surface area, making them of great interest for applications in gas separation, energy storage, biomedical imaging, and drug delivery. As MOFs are being explored for biomedical applications, it is essential to comprehensively assess their...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Revisiting Toroidal Dipolar Moment in Planar Metamaterial
PublicationThis article revisits the electric, magnetic, and toroidal dipolar moments in the metamaterial structure and presents the flatland design for generating a toroidal dipolar response for the electromagnetic plane wave at normal incidence. Based on the numerical analysis of the surface current, the electric field, the magnetic field, and the quantitative analysis of scattered power supported by the electromagnetic multipole theory,...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublicationThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Effects of n-butanol presence, inlet loading, empty bed residence time and starvation periods on the performance of a biotrickling filter removing cyclohexane vapors from air
PublicationThis paper presents the results of investigations on the removal of cyclohexane vapors from air using a peat-perlite packed biotrickling filter. Effects of basic process parameters i.e. IL (inlet loading) and EBRT (empty bed residence time) as well as introduction of n-butanol to the treated air stream and starvation periods on the process performance were evaluated. The results show that the introduction of hydrophilic n-butanol...
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Synthesis and application of oligomer with hydroxy groups based on peroxy derivative of ED-24 epoxy resin and POLYTHF-2000 oligoether
PublicationNew oligomer with peroxy, primary and secondary hydroxy groups has been synthesized on the basis of peroxy derivative of ED-24 epoxy resin (PO) and PolyTHF-2000 oligoether according to the developed procedure. The effect of the catalysts nature and amount, temperature and process time on the reaction rate has been studied. Benzyltriethylammonium chloride, potassium hydroxide,1,4-diazobicyclooctane and the mixture composed of benzyltriethylammonium...
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High resolution liquid chromatography and time of flight mass spectrometry in perfume analysis
PublicationPerfumes consist of a wide range of natural and synthetic compounds that belongs to different chemical classes. Most of these compounds are generally determined by GC. However, in this study RP-HPLC-Q-TOF-MS and HILIC-Q-TOF-MS technique was applied for the determination of ingredients of original perfumes and their imitations. Antioxidants and compounds specific to fragrances of animal \origin were found in original...
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The interaction parameters for solutions of n-butylurea in aqueous solutions of N-methylacetamide – The volumetric and compressibility studies between 288.15 K and 308.15 K
PublicationDensities and speed of sound were measured for solutions of n-butylurea in aqueous solution of Nmethylacetamide 2, 4, 6 and 8 (mol/kg) at T = (288.15, 298.15 and 308.15) K. From these data the apparent molar volumes, Vf, the apparent molar isentropic compressions, KSf, of the solute were determined. The concentration dependencies of the calculated quantities have been used to obtain the standard partial molar parameters. The latter...
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Inorganic membrane: a game changer for gas separation and purification
PublicationThis review explores the advancements and remaining challenges in inorganic membrane science, particularly focusing on their potential for industrial applications. It delves into the fundamental principles of inorganic membrane design, fabrication, and characterization techniques. The review also critically analyzes key challenges faced by inorganic membranes, such as physical aging, plasticization, defective formation, and fouling....
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Thermodynamic study of binary mixtures of 2-propanol with ionic liquids, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexylammonium bis(trifluoromethylsulfonyl)imide
PublicationIn this work, densities, speeds of sound, refractive indices and viscosities of three binary mixtures containing the ionic liquids 1-hexyl-3-methylimidazolium bis(trifluoromethyl-sulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexyl-ammonium bis(trifluoromethylsulfonyl)imide, mixed with 2-propanol at wide temperature and composition ranges at atmospheric pressure have been measured. From these...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Total domination in versus paired-domination in regular graphs
PublicationA subset S of vertices of a graph G is a dominating set of G if every vertex not in S has a neighbor in S, while S is a total dominating set of G if every vertex has a neighbor in S. If S is a dominating set with the additional property that the subgraph induced by S contains a perfect matching, then S is a paired-dominating set. The domination number, denoted γ(G), is the minimum cardinality of a dominating set of G, while the...
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Types of Markov Fields and Tilings
PublicationThe method of types is one of the most popular techniques in information theory and combinatorics. However, thus far the method has been mostly applied to one-dimensional Markov processes, and it has not been thoroughly studied for general Markov fields. Markov fields over a finite alphabet of size m ≥ 2 can be viewed as models for multi-dimensional systems with local interactions. The locality of these interactions is represented...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublicationThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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ANALIZA AERODYNAMICZNA ŁOPAT NA PRZYKŁADZIE PROJEKTU DWUWIRNIKOWEJ TURBINY WIATROWEJ MAŁEJ MOCY
PublicationW artykule przedstawiono proces projektowania oraz analizy aerodynamicznej łopat turbiny wiatrowej z wykorzystaniem metody BEMT (ang. Blade Element Momentum Theory). Dokonano doboru profili aerodynamicznych oraz opisano procedurę wyznaczania optymalnego rozkładu kątów zwichrowania i długości cięciw profili w funkcji długości łopaty dla założonych parametrów wejściowych. Dokonano obliczenia działających sił oraz generowanej mocy...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....