Структура и электрические свойства легированных железом керамик на основе оксида цинка

The structure and electrical properties of (FexOy)10 (ZnO)90 ceramics (0 ≤ x ≤ 3; 1 ≤ y ≤ 4) synthesized in air by one− and two−stage method were studied. To dope ZnO, powders of FeO, α−Fe2O3, and Fe3O4 or a mixture (α−Fe2O3 + FeO) were used. On the basis of X−ray diffraction analysis, gamma−resonance spectroscopy and Raman spectroscopy, it was established that at fixed average iron concentrations of 1—3 at.% in ceramic samples, at least three phases are formed: solid solution Zn1−δFeδO with wurtzite structure and residual iron oxides FexOy, used as doping agents. Scanning electron microscopy and energy−dispersive X−ray analysis have shown that, in the studied ceramics, the grain sizes of the wurtzite phase decreased from several tens of micrometers using one−step synthesis to the submicron level for the case of two−step synthesis. It was found that the incorporation of iron into ZnO leads to a contraction of the crystal lattice in the wurtzite phase and the stronger, the higher the proportion of oxygen in the doping iron oxides FexOy. The study of the temperature dependences of the electrical resistivity have shown that deep donor centers with an activation energy of about 0.35 eV are formed in the wurtzite phase Zn1−δFeδO. The temperature dependences of the electrical resistivity in the undoped ZnO in the temperature range of 6—300 K and in the doped ceramics (FexOy)10(ZnO)90, obtained by the one−step synthesis method, at temperatures below 50 K, are characterized by a variable activation energy, which indicates a strong disordering of their structure.В настоящее время особое внимание уделяется поиску экономичных технологий производства, а также исследованию структуры и свойств новых керамических композиционных материалов на основе оксида цинка. Такие керамики имеют ряд преимуществ по сравнению с материалами, полученными по более дорогим технологиям, поскольку дают возможность изготавливать изделия различных форм и размеров, в том числе с варьированием их морфологии и структурно−фазового состояния. Это позволяет контролировать их функциональные свойства путем изменения размеров частиц в исходной шихте; температур, длительности и атмосферы синтеза и термообработок, а также типа легирующих агентов в керамиках. Исследована структура и электрические свойства керамик (FexOy)10(ZnO)90 (0 ≤ x ≤ 3; 1 ≤ y ≤ 4), синтезированных на воздухе методом одно− и двухэтапного снтеза. Для легирования ZnO использовали порошки соединений FeO, α−Fe2O3 и Fe3O4 или смесь (α−Fe2O3 + FeO). На основе экспериментальных результатов, полученных методами рентгеновского дифракционного анализа, гамма−резонансной спектроскопии и рамановской спектроскопии установлено, что при фиксируемых средних концентрациях железа 1—3 % (ат.) в керамических образцах формируется не менее трех фаз: твердый раствор Zn1−δFeδO со структурой вюрцита, феррит ZnFe2O4 со структурой шпинели, а также остаточные оксиды железа FexOy, использованные в качестве легирующих агентов. Методами сканирующей электронной микроскопии и энерго−дисперсионного рентгеновского анализа показано, что в исследованных керамиках размеры зерен вюрцитной фазы уменьшаются от нескольких десятков микрометров при использовании одноэтапного синтеза до субмикронного уровня для случая двухэтапного синтеза.Обнаружено, что введение железа в ZnO приводит к сжатию кристаллической решетки вюрцитной фазы, тем более сильному, чем выше доля кислорода в легирующих оксидах железа FexOy. Изучение температурных зависимостей удельного электросопротивления показало, что в вюрцитной фазе Zn1−δFeδO формируются глубокие донорных центры с энергией активации порядка 0,37 эВ. Температурные зависимости электросопротивления электронов в нелегированном ZnO в диапазоне температур 6—300 К и в легированной керамике (FeO)10(ZnO)90, полученной методом одноэтапного синтеза, при температурах ниже 50 К характеризуются переменной энергией активации. Это указывает на сильное разупорядочение их структуры

Catalytic residues in hydrolases: analysis of methods designed for ligand-binding site prediction

The comparison of eight tools applicable to ligand-binding site prediction is presented. The methods examined cover three types of approaches: the geometrical (CASTp, PASS, Pocket-Finder), the physicochemical (Q-SiteFinder, FOD) and the knowledge-based (ConSurf, SuMo, WebFEATURE). The accuracy of predictions was measured in reference to the catalytic residues documented in the Catalytic Site Atlas. The test was performed on a set comprising selected chains of hydrolases. The results were analysed with regard to size, polarity, secondary structure, accessible solvent area of predicted sites as well as parameters commonly used in machine learning (F-measure, MCC). The relative accuracies of predictions are presented in the ROC space, allowing determination of the optimal methods by means of the ROC convex hull. Additionally the minimum expected cost analysis was performed. Both advantages and disadvantages of the eight methods are presented. Characterization of protein chains in respect to the level of difficulty in the active site prediction is introduced. The main reasons for failures are discussed. Overall, the best performance offers SuMo followed by FOD, while Pocket-Finder is the best method among the geometrical approaches

Maze Solving Using Fatty Acid Chemistry

This study demonstrates that the Marangoni flow in a channel network can solve maze problems such as exploring and visualizing the shortest path and finding all possible solutions in a parallel fashion. The Marangoni flow is generated by the pH gradient in a maze filled with an alkaline solution of a fatty acid by introducing a hydrogel block soaked with an acid at the exit. The pH gradient changes the protonation rate of fatty acid molecules, which translates into the surface tension gradient at the liquid–air interface through the maze. Fluid flow maintained by the surface tension gradient (Marangoni flow) can drag water-soluble dye particles toward low pH (exit) at the liquid–air interface. Dye particles placed at the entrance of the maze dissolve during this motion, thus exhibiting and finding the shortest path and all possible paths in a maze

Thermal and thermoelectric properties of metal-doped zinc oxide ceramics

The thermal, electrical and thermoelectric properties of ZnO–MexOy ceramics with 1 ≤ x, y ≤ 3, where Me = Al, Co, Fe, Ni, Ti, have been studied. The specimens have been synthesized using the ceramic sintering technology from two or more oxides in an open atmosphere with annealing temperature and time variation. The structural and phase data on the ceramics have shown that post-synthesis addition of MexOy doping powders to wurtzite-structured ZnO powder causes Znx (Mе)yO4 spinel-like second phase precipitation and a 4-fold growth of ceramics porosity. Room temperature heat conductivity studies have testified to predominant lattice contribution. A decrease in the heat conductivity upon doping proves to be caused by phonon scattering intensification due to the following factors: size factor upon zinc ion substitution in the ZnO lattice (wurtzite) by MexOy doping oxide metal ions; defect formation, i.e., point defects, grain boundaries (microstructure refinement); porosity growth (density decline); secondary phase particle nucleation (Znx (Mе)yO4 spinel-like ones). The above listed factors entailed by zinc ion substitution for metal ions (Co, Al, Ti, Ni, Fe) increase the figure-of-merit ZT by four orders of magnitude (due to a decrease in the electrical resistivity and heat conductivity coupled with a moderate thermo-emf decline). The decrease in the electrical resistivity originates from a more homogeneous distribution of doping metal ions in the wurtzite lattice upon longer annealing which increases the number of donor centers