Search results for: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Crystal structure and low-energy Einstein mode in ErV2Al20 intermetallic cage compound
PublicationSingle crystals of a new ternary aluminide ErV2Al20 were grown using a self-flux method. The crystal structure was determined by powder X-ray diffraction measurements and Rietveld refinement, and physical properties were studied by means of electrical resistivity, magnetic susceptibility and specific heat measurements. These measurements reveal that ErV2Al20 is a Curie-Weiss paramagnet down to 1.95 K with an effective magnetic...
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Poly(3-octylthiophene) as solid contact for ion-selective electrodes: contradictions and possibilities
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Does the low optical band gap of yellow Bi3YO6 guarantee the photocatalytical activity under visible light illumination?
PublicationBi3YO6, which is known as an ionic conductor, was tested here as an electrode and photoanode in contact with aqueous electrolytes. Bi3YO6 was deposited onto the Pt substrate and the such prepared electrode was polarized in various aqueous electrolytes. The optical energy band gap of the material equal to 1.89 eV was determined using the Kubelka-Munk function resulting from the UV-Vis spectrum (allowed indirect transition) and also...
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Composites of tin oxide and different carbonaceous materials as negative electrodes in lithium-ion batteries
PublicationAbstract Tin and tin oxide have been considered as suitable materials with high theoretical capacity for lithium ion batteries. Their low cost, high safety and other technical benefits placed them as promising replacements for graphite negative electrodes. The problem to overcome with tin oxide, as well as with other metallic materials, is high volume changes during alloying/dealloying, subsequent pulverization, delamination from...
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The homometallic warwickite V 2 OBO 3
PublicationThe synthesis, structure and elementary magnetic characterization of the homometallic warwickite V2OBO3 are reported. The material adopts the orthorhombic warwickite structure type at room temperature, space group Pnma (No. 62) with lattice parameters a = 9.2317(1) Å, b = 3.1172(1) Å, and c = 9.5313(1) Å. Temperature-dependent magnetic susceptibility, electrical resistivity, and specific heat measurements show anomalies near 35 K,...
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La 15 Nb x Ge 9 : a superstructure of the Mn 5 Si 3 structure type with interstitial Nb atoms
PublicationThe crystal structure and elementary properties of La15NbxGe9 are reported. Single-crystal X-ray diffraction,from a crystallite with only 0.12 Nb/formula unit, reveals that this compound, although transition metal deficient, crystallizes in a hexagonal “15-1-9”-like structure type, space group P63mc (no. 186) with lattice parameters a = b = 15.5017(2) Å, c = 6.9173(2) Å. The physical properties were examined by specific heat and resistivity...
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Impact of sensitization on dissolution process of AISI 304 stainless steel during intergranular corrosion evaluated using DES technique
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Ellipsometry study of oxide formation on Cu electrode in 0.1 M NaOH
PublicationPrzedstawiono przykład zastosowania techniki elipsometrii monochromatycznej w celu określenia dynamiki wzrostu warstw tlenkowych i wodorotlenkowych na miedzi w środowisku 0.1M NaOH. Badania te stanowią część projektu skupiającego się na oznaczeniu fizycznych i elektrycznych własności tlenku miedzi (I) oraz tlenku miedzi (II) podczas procesu formowania się warstwy. Jednoczesne pomiary elipsometryczne i impedancyjne są nowatorskie...
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Electrochemical investigations of Al-Mg alloy subjected to tensile test
PublicationWykonano pomiary elektrochemiczne stopu typu Al-Mg podczas badań mechanicznych polegających na rozciąganiu badanych próbek. W trakcie badań mechanicznych wykonywano badania za pomocą metody dynamicznej spektroskopii impedancyjnej (DEIS). Stwierdzono, że podczas realizacji rozciągania próbek zachodzi proces pękania warstwy pasywnej w wyniku którego rozpoczynają się procesy korozyjne. W zakresie plastycznym podczas rozciągania zarejestrowano...
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Spectroelectrochemical characteristics of poly(3,4-ethylenedioxythiophene) / iron hexacyanoferrate film-modified electrodes
PublicationPraca dotyczy pomiarów spektroelektrochemicznych materiałów hybrydowych złożonych z polimeru elektroaktywnego poli(3,4-etylenodioksytiofenu) i Błękitu Pruskiego. Dla porównania badano również filmy polimerowe z wybranymi przeciwjonami: heksacyjanożelazowym (Fe(CN)63-/4-), chlorkowym (Cl-) i polistyrenosulfonowym (PSS-). Materiały w postaci cienkich filmów otrzymano na elektrodzie szklanej pokrytej tlenkiem indowo-cynowym. Widma...
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Pitting corrosion characterization by electrochemical noise measurements on asymmetric electrodes
PublicationKorozja wżerowa stali nierdzewnych może być wykryta za pomocą obserwacji charakterystycznych sygnałów prądowych, jakie płyną między dwiema elektrodami metalowymi. W artykule proponuje się wyznaczanie funkcji bispektrum dla układu dwóch elektrod o istotnie różnej powierzchni narażonej na występowanie korozji. Proponowana metoda została zastosowana do analizy korozji wżerowej stali 0H18N9 powstającej pod wpływem 1M roztworu FeCl3...
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Corrosion today
PublicationOmówiono problemy korozyjne oraz warunki współpracy międzynarodowej z uwzględnieniem osiągnieć prof. S. Mroweca, prof. K. Kurzydłowskiego i prof. J. Flisa.
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Electrochemical and acoustic emission studies of aluminium pitting corrosion
PublicationBadania metodą potencjokinetyczną i emisjii akustycznej przeprowadzono w typowej trójelektrodowej celce elektrochemicznej. Elektrodę badaną przygotowano z stopu aluminium 1050A. Badania metodą cyklicznej polaryzacji i emisjii akustycznej wykonywano jednocześnie. Na podstawie wyników akustycznych i polaryzacyjnych wyznaczono potencjał korozji wzerowej.
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Investigation effect of benzotriazole on the corrosion of brass-MM55 alloy in artificial seawater by dynamic EIS
PublicationW pracy przedstawiono wyniki badań impedancyjnych otrzymanych podczas ekspozycji stopu MM55 w środowisku sztucznej wody morskiej. Wykazano ścisłą korelację charakterystyk impedancyjnych ze stężeniem benzotriazolu. Przedstawiono czasową ewolucję ochronnego efektu inhibicyjnego.
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Synthesis and properties of the double perovskites La2NiVO6, La2CoVO6 i La2CoTiO6
PublicationW publikacji przedstawiono sposób syntezy, analizę dyfrakcji rentgenowskiej (xrd) i badania podatności magnetycznej tzw. podwójnych związków perowskitowych La2NiVO6, La2CoVO6 i La2CoTiO6. Badane związki są półprzewodnikami ze stosunkowo wąską szerokością przerwy energetycznej dla La2NiVO6, La2CoVO6 i nieznacznie powyżej 1 eV powyżej La2CoTiO6.
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Hydrogen activated axial inter-conversion in SiC nanowires
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Microwave-assisted hydrothermal synthesis and electrochemical studies of α- and h-MoO3
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublicationThe organic ligand 2,5-piperazinedione-1,4-diaceticacid (H2PDA) was synthesized under hydrothermal conditions starting from the iminodiacetic acid and catalyzed by oxalic acid. The X-ray powder diffraction data indicates that the compound crystallizes in the P21/c space group as reported in the literature. The ligand was also characterized by elemental analysis, magnetic nuclear resonance, infrared spectroscopy and thermogravimetric...
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Electrochemical oscillations and bistability during anodic dissolution of vanadium elektrode in acidic media. part 1. Experiment
PublicationDynamiczne niestabilności, oscylacje prądowe i bistabilność obserwowane były podczas anodowego roztwarzania elektrody wanadowej w trakcie badań wykorzystujących techniki stało i zmienno prądowe. Analizowany był wpływ warunków eksperymentalnych jak: stężenia kwasu, temperatury itd. Badania pozwoliły stworzyć diagramy przedstawiające regiony występowania oscylacji i bistabilności.
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Electrochemical Charakterization of Prussian blue type nickel hexacyanoferrate redox mediator for potential application as charge relay in dye-sensitized solar cells
PublicationMateriał nieorganiczny o mieszanym przewodnictwie elektronowo jonowym jakim jest heksacyjanożelazian (II,III) niklu (II) (NiHCF) rozpatrywany był jako potencjalny przenośnik ładunku w ogniwach słonecznych sensybilizowanych pigmentem (DSSC). Stwierdzono, że reakcje redoksowe NiHCF są szybkie i odwracalne nie tylko w obecności elektrolitu wspomagającego ale również w stanie stałym. Użyteczność NiHCF zbadana została za pomocą tradycyjnego...
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Ellipsometric study of oxide formation on Cu electrode in 0.1 M NaOH
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Analysis of electrochemical noise by means bispectral techniques
PublicationProcesy o charakterze nieliniowym są często spotykane w praktyce pomiarów elektrochemicznych oraz korozyjnych. Przykładem mogą być procesy elektrodowe kontrolowane aktywacyjnie, dla których często stosowanym podejściem jest linearyzacja. W niniejszym, wprowadzającym doniesieniu przedstawione zostały możliwości analizy nieliniowości szumu elektrochemicznego z wykorzystaniem widm wyższych rzędów. W pracy przedstawiono wyniki analizy...
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Synthesis and properties of the double perovskites La2NiVO6, La2CoVO6, and La2CoTiO6
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Synthesis, structure and physical properties of Ru ferrites: BaMRu5O11 (M=Li and Cu) and BaM′2Ru4O11 (M′=Mn, Fe and Co)
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Synthesis, structure and physical properties of Ru ferrites: BaMRu5O11 (M= Li and Cu) and BaM'2Ru4O11 (M'=Mn, Fe and Co)
PublicationW pracy opisano syntezę, strukturę i właściwości fizyczne pięciu nowych związków z rodziny ferrytów na bazie Ru, których wzór chemiczny jest BaMRu5O11 (M = Li, Cu) i BaM'2Ru4O11 (M' = Mn, Fe, Co).
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A complete impedance analysis of electrochemical cells used as energy sources
PublicationA comprehensive description of impedance ofelectrochemical systems has been presented, along withthe assumptions of the method used. In this method, amultisinusoidal current excitation signal is used. Thechanges of potential of both the electrodes and thepotential difference between these electrodes are allregistered simultaneously as a function of time. Theproposed method offers the possibility of separatelydetermining the instantaneous...
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Synthesis, structural, electronic and linear electro-optical features of new quaternary Ag2Ga2SiS6 compound
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Formation enthalpies of LaLn׳O3 (Ln׳=Ho, Er, Tm and Yb) interlanthanide perovskites
PublicationHigh-temperature oxide melt solution calorimetry using 3Na2O·MoO3 at 802 °C was performed for interlanthanide perovskites LaLn׳O3 (Ln׳=Ho, Er, Tm and Yb) and lanthanide oxides (La2O3, Ho2O3, Er2O3, Tm2O3 and Yb2O3). The enthalpies of formation of these interlanthanide perovskites from binary lanthanide oxides at room temperature (25 °C) were determined to be −8.3±3.4 kJ/mol for LaHoO3, −9.9±3.0 kJ/mol for LaErO3, −10.8±2.7 kJ/mol...
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Effect of composition on the thermal properties and structure of M-Al-Si-O-N glasses, M = Na, Mg, Ca
PublicationThe primary objective of this study is to explore the relationship between the composition, structure, and thermal characteristics of M-Al-Si-O-N glasses, with M representing sodium (Na), magnesium (Mg), or calcium (Ca). The glasses were prepared by melting in a quartz crucible at 1650 °C and AlN precursor (powder) was utilized as a nitrogen source. The measured thermal properties studied were glass transition temperature (Tg),...
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Evaluating the performance of organic coatings under mechanical stress using electrochemical impedance spectroscopy
PublicationMimo, iż znaczna liczba konstrukcji zabezpieczanych przy pomocy powłok poddawana jest cyklicznym naprężeniom mechanicznym, czynnik ten wydaje się być niedoceniany jako przyczyniający się do przyspieszonego niszczenia organicznych układów powłokowych. Celem pracy było zweryfikowanie czy powtarzające się naprężenia mechaniczne stanowią istotny element wpływający na skrócenie czasu eksploatacji systemów powłokowych. W tym celu układ:...
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Dynamic elektrochemical impedance spectroscopy measurements of passive layer cracking under static tensile stresses.
PublicationDynamiczna elektrochemiczna spektroskopia impedancyjna umożliwia badanie podatności i odporności korozyjnej różnych materiałów konstrukcyjnych, a w szczególności określenie właściwości elektrochemicznych warstw pasywnych występujących na ich powierzchni. W wielu przypadkach pęknięcie warstwy pasywnej pod wpływem działania naprężeń rozciągających prowadzi do korozji naprężeniowej. Z tego względu badania pękania warstw pasywnych...
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Magnetic properties of α-KCoPO4 compound with a chiral polar crystal structure
PublicationWe have obtained polycrystalline samples of a metastable α variant of KCoPO4 by low temperature (350–400 °C) solid state metathesis reaction of potassium oxalate and ammonium cobalt orthophosphate. The material crystallizes in a polar chiral structure (sg. P63, no. 173). Measurements of magnetic properties reveal antiferromagnetic interactions and no ordering observed down to T = 1.9 K, well below the Weiss temperature |Θcw| =...
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PROBABILISTIC ANALYSIS OF A SPACE TRUSS BY MEANS OF A MULTIDIMENSIONAL VARIABLE DESCRIPTION
PublicationThe objective of this paper is to present a variant of the point estimate method (PEM) to determine mean values and standard deviations of limit loads of engineering structures. This approach is illustrated by limit state analysis of a space truss, considering geometric and material imperfections. The calculations were performed for different random models, so the influence of random parameters on the limit load of the truss can...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Magnetism from fundamentals to spintronics 22/23
e-Learning Courses1. Basic magnetic quantities2. Magnetism of atoms and molecules, atoms in external magnetic fields3. Solid state magnetism, types of magnetic materials (dia-, para-, and ferromagnetism)4. Ferromagnetism and domain structures5. Magnetism of small particles, single domain particles (StonerWohlfarth model), thin films6. Experimental techniques of magnetic properties and magnetisation state determination. Domain structurevisualisation...
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Dual role of oxygen-related defects in the luminescence kinetics of AlNMn2+
Open Research DataThis dataset presents the impact of temperature and pressure on AlN:Mn2+ luminescence kinetics. Unusual behavior of Mn2+ optical properties during UV excitation is observed, where a strong afterglow luminescence of Mn2+ occurs even at low temperatures. When the temperature increases, the contribution of the afterglow luminescence is further enhanced,...
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The influence of synthesis method on the microstructure and catalytic performance of Y 0.07 Sr 0.93 Ti 0.8 Fe 0.2 O 3-δ in synthetic biogas operated solid oxide fuel cells
PublicationThe Y0.07Sr0.93Ti0.8Fe0.2O3-δ (YSTF) material was fabricated using three different synthesis methods: modified polymer precursor method (MPP), Pechini method and a solid state reaction method. It was applied as an anode catalytic material for biogas reforming in solid oxide fuel cells. Clear differences in the microstructure of fabricated catalytic layers were found, mainly with respect to a grain size and distribution of grains....
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The Progress in Electron Microscopy Studies of Particulate Matters to Be Used as a Standard Monitoring Method for Air Dust Pollution
PublicationThe present article reviews studies on air solid particles carried out with the use of electron microscopy. Particle analysis combining scanning and transmission electron microscopy (SEM and TEM) can be used to derive size-resolved information of the composition, mixing state, morphology, and complex refractive index of atmospheric aerosol particles. It seems that electron microscopy is more widely used in atmospheric particulate...
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Multianalyte Calibration Methods for Potentiometric Integrated Sensors System for Determination of Ions Concentration in a Body Fluids
PublicationIn recent years, integration and miniaturization of ion-selective electrodes (ISEs) have brought many benefits resulting in the possibility of simultaneous determination of the ions concentration in a small sample volume. One of the key problems related to the preparation of integrated sensors systems (ISSs) is a calibration procedure due to the necessity to calibrate each particular sensor separately. The main aim of the research...
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Ferro- and antiferro-magnetism in (Np, Pu)BC
PublicationTwo new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu} BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below T-N = 44 K, whereas ferromagnetic ordering was found for NpBC below T-C = 61 K. Heat capacity measurements prove the bulk character...
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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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Conductivity, structure, and thermodynamics of Y2Ti2O7–Y3NbO7 solid solutions
PublicationThe defect fluorite yttrium niobate Y3NbO7 and pyrochlore yttrium titanate Y2Ti2O7 solid solutions have been synthesized via a solid state synthesis route. The resulting stoichiometry of the oxides is Y2+xTi2−2xNbxO7, where x = 0 to x = 1. All of the samples were single-phase; however, for those with a predominant fluorite phase, a small amount of additional pyrochlore phase was detected. The volume of the solid solution unit cells...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublicationThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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Experiments and numerical modeling of meat and bone meal pyrolysis in a rotary kiln
PublicationThe paper presents aspects of modelling the pyrolysis of meat and bone meal (MBM) in a rotary kiln. The pyrolysis of MBM produces a solid fraction which can be used as a fuel, a liquid fraction with potential chemical applications and a low heating value gas. The meat and bone meal pyrolysis was carried out at the temperature of 900 oC. Main features of experiments and numerical model of the pyrolysis were described. The model...
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Stability of cylindrical steel silos composed of corrugated sheets and columns based on FE analyses versus Eurocode 3 approach
PublicationComprehensive static and dynamic 3D stability finite element analyses of a cylindrical steel silo composed of corrugated sheets and open thin-walled vertical stiffener profiles were carried out by taking the geometric and material non-linearity into account. The silowas subjected to axisymmetric and non-axisymmetric loads imposed by a bulk solid following Eurocode 1. Theoretical and measured initial geometric imperfections were...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors
PublicationDicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming stable intermolecular complex....
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Structural and electrical transport properties of Pr-doped SrTi0.93Co0.07O3-δ a novel SOEC fuel electrode materials
PublicationSolid Oxide Electrolyzer Cells (SOECs) are very promising electrochemical devices for the production of syngas (H2/CO) by H2O and CO2 co-electrolysis. The structure, microstructure and electrical properties of the fuel electrode material play a crucial role in the performance of the whole cell and efficiency of electrocatalytic reduction of steam into hydrogen. In the present work, a novel Co and Pr co-doped SrTiO3-δ material attracted...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...