Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study

The nature and local environment of Au single atoms supported and stabilized on four different oxides is studied by means of DFT + U calculations using CO as probe molecule and its stretching frequency, ωe, as a fingerprint of the site where the Au atom is bound. Four oxides are considered, anatase TiO2, tetragonal ZrO2, cubic CeO2, and a perovskite LaFeO3. In this latter case a recently reported experimental study has detected a stretching mode for CO adsorbed on Au1/LaFeO3 of 2215 cm−1, with a large blue shift, ∆ω(CO) = 72 cm−1 with respect to free CO. In order to identify the Au adsorption site that can give rise to this large blue-shift we have considered five cases: (a) Au replacing a lattice cation, (Au)subM; (b) Au replacing a lattice O anion, (Au)subO; (c) Au adsorbed on the surface, (Au)ads; (d) Au bound to an extra O atom on the surface, (AuO)ads, or (e) Au bound to two extra O atoms on the surface, (AuO2)ads. It turns out that the correct reproduction of ∆ω for CO adsorbed on positively charged gold, Auδ+, is challenging for DFT. Therefore, we have performed a comparative study of Auδ+-CO molecular compounds for which ωe(CO) is known experimentally using various kinds of DFT functionals and accurate CCSD and CCSD(T) quantum chemistry methods. Also based on this comparison we propose a tentative assignment for the observed frequency of CO adsorbed on Au1/LaFeO3 single atom catalyst. Graphic Abstract

Immersive virtual reality as a tool for lighting design: applications and opportunities

Immersive virtual reality offers a wide range of applications. Immersive virtual reality in particular can play an important role in lighting design, thanks to its ability to allow a quick assessment between different design choices based on spaces, colours and light. However, immersive virtual reality has to guarantee a correct reproduction of light behaviour from photometric and visual points of view, in order to be effectively used for lighting analysis. This paper presents a literature review aimed to analyse the activities of the research groups operating in this field that have addressed, with different approaches and points of view, the issue of iVR applications in the reproduction of environments illuminated by either daylight or electric lighting, as well as a combination of them.

Differences in Contrast Reproduction between Electronic Devices for Visual Assessment: Clinical Implications

The easy access to electronic devices for users has resulted in the development of a vast range of programs and applications for visual evaluation and diagnosis that can be downloaded to any device. Some of them are based on tasks and stimuli that depend on luminance. The aim of the present study was to evaluate differences in luminance reproduction between electronic devices and their implications for contrast reproduction. A total of 20 Galaxy Tab A devices with 8-bit graphics processing units were evaluated. Characterization of every screen was performed obtaining the response curve for the achromatic stimulus. Mean, maximum and minimum luminance, standard deviation and coefficient of variation were obtained to assess differences between devices. Variation of luminance with increasing digital level was observed in all devices following a gamma distribution. Comparison between devices for mean results showed that some of them differed by as much as 45 cd/m2. The coefficient of variation varied from ~5 to 9%. Mean percentage of differences in luminance between devices reached 30%. In conclusion, differences in luminance reproduction between devices were present, even considering devices from the same manufacturing batch. It cannot be assumed that the characterization of one device can be extrapolated to other devices. Every device used for research purposes should be individually characterized to ensure the correct reproduction. For clinical purposes, limitations should be considered by visual specialists.

Оn the role of eddies in the global ocean meridional heat transport

By means of an eddy-resolving model, calculation of the eddy meridional heat transport (EMHT) in the World Ocean has been performed. Its distribution is associated with intense currents and forms several characteristic types of structures. Comparison with results of other models shows that for the correct reproduction of EMHT, an explicit description of the eddy dynamics is preferable.

ПРЯМЕ КИРИЛИЧНО-ЛАТИНИЧНЕ ТРАНСКОДУВАННЯ: ДОСВІД ПОСТСОЦІАЛІСТИЧНИХ КРАЇН

As part of the return of Ukraine to the European space, with each passing year, the need for the correct reproduction of Ukrainian proper names – names, surnames, company names, toponyms, urbanonyms, national-cultural processes, etc. – by means of the Latin alphabet is growing. These and similar processes motivate the relevance of linguistic research in the field of transcoding various languages. As a main goal and tasks in the work the main shortcomings of the KMU 2010 official standard of the Ukrainian-Latin transliteration was described, the transition from the Cyrillic to Latin writing of the post-Socialist countries, particularly Romania, Moldova, Serbia, Turkmenistan, Uzbekistan, Kazakhstan and Azerbaijan, was investigated, the most controversial signs were defined and the results were compared with KMU 2010. The study used comparative and descriptive methods. Having analyzed the experience of transcoding of post-socialist countries we can draw such conclusions: 1) Г and ґ. In five out of seven countries, there are two variants for the Cyrillic letter – two of them use h as a modifier, two of which - Uzbekistan and Kazakhstan – have attracted diacritics - ğ and ǵ, one country took another sign – q. 2) Я, ю, є, ї. The letter є exists only in two alphabets of seven and is reproduced with the help of the letter e. The letter e (in this case the equivalent of the Ukrainian one) is reproduced as e in six of seven cases, only in Moldova there is an option іе. Letters ю and я exist only in the Moldovan and Romanian Cyrillic alphabets and are translated as iu and ia accordingly. Letter ї wasn`t in Cyrillic alphabets of the studied countries. 3) Ж in five of seven countries is transmitted as j, in two of them – in Serbia and Turkmenistan – as ž. 4) There is no unity observed about й. This letter is transcoded as І і, J j, Ý ý, Y y, I ı, in two cases – in Romania and Azerbaijan, it is not transmitted at all. 5) Ь in Turkmenistan is trancoded as y, and in Moldova as i. In other alphabets there is no such separate letter, but there are diacritics denoting softened consonants: ӂ-g (Moldova), қ-q (Uzbekistan and Kazakhstan), љ-lj, њ-nj, ћ-ć і џ- dž (Serbia). 8) Such a sign as ’ (apostrophe) does not exist in any of the alphabets of the studied countries. If we consider the apostrophe for the equivalent of ъ, then it also exists only in two countries – in Romania and in Uzbekistan – and is transmitted as ă and ’ accordingly. So, the author got the rationale for the definition of г і ґ, я, ю, є, ї, ж, й, х, ц, ь, ’ as the most controversial letters not only for the Ukrainian language but for all post-socialist countries as well.

Roughness Modeling for Turbomachinery

Fundamental concepts for roughness modeling have been further explored and advanced. A basic understanding of the effect of distributed roughness on fully developed turbulent boundary layer, its possible influence on transition, and the mechanism of local spanwise roughness on transition has been achieved. Predictions with a refinement around a spanwise roughness element have been conducted in comparison to TATMo’s turbine cascade investigated at VKI. 3d-computations document the status in comparison to the T106C measurements with spanwise roughness for all Reynolds-numbers with two different transition models. Additional validation work shows the reproduction of accurate behavior of influence of height, location, and shape of the roughness element on pitchwise averaged loss and exit angle at midspan. Beside the correct reproduction of flow quantities for the spanwise roughness element, the right assessment of distributed roughness on surfaces of an industrial configuration is important. Because a high grid resolution very near the wall on all surfaces is not always possible, the problem can be solved with the help of wall-functions. The results of the application document the significance of rough wall-function modeling for tubomachinery.

Ontogenetic Trends in Gnostic Hand Function in 3- to 12-Yr.-Old Children

The intimate relation between the sensory and motor functions of the hands during object manipulation and exploratory touch, the well-known improvement in object handling and constructive performance in ontogenesis and the emergent laterality thereof, assume changes in morphognostic capabilities in children. In this study we tried to corroborate the hypothesis of Mesker that mature and lateralized finger-thumb opposition is preceded by a stage of two-sided manual form agnosia in preschool children, followed by acquisition of morphognosis of the fingers and, finally, the thumbs. This study examined the development of gnostic hand function in 290 children from 3 to 11 years of age who drew the outlines of a meaningless wooden object passively felt with each hand without visual control. Analysis showed a clear ontogenetic change across the two age groups of increasing morphognostic function: 48% of the 6-yr.-olds drew correctly what the fingers of both left and right hands had perceived (thumbs, 14%). Of the 11-yr.-olds 91% and 61% performed perfectly with the right and left hands, respectively. The fingers preceded the thumbs in reproduction by most children, and the correct reproduction by the left thumb precedes that of the right thumb. The ontogenesis of bimanual sensorimotor functioning is discussed in the light of cortical and callosal development.

Pollution wash-off modelling on impervious surfaces: calibration, validation, transposition

This paper presents the modification and the application of the conceptual wash-off model initially proposed by the SWMM on five separate urban catchments with very different characteristics and during a lot of rainfall events. To allow measurements on real sites to be considered, this model was incorporated in an overall model including simulation build-up, sediment transport in collector as well as runoff and hydraulics. This modified model has been calibrated, validated, transposed and completed with sensitivity analysis of parameters and initial conditions. The proposed model gives some improvement to the results of the initial model: an adaptation to a large range of rainfalls, the correct reproduction of the peak values and satisfying reproduction of the beginning and the end of the TSS pollutograph.

On the Bonding Behaviour of Transition Metal Ions in Inorganic Solids—Optical and Epr Spectroscopic Studies on Anhydrous Phosphates and Phosphate-Silicates of Ti3+

TiPO4 (green), Ti4P6Si2O25 (purple-red) and TiP3O9 (blue) show a remarkable variety of colours . We compare the results of optical and e.p.r. spectroscopic measurements on these compounds with d-electron energy levels for Ti3+ obtained by using the angular-overlap model. Thus, a unified set of angular-overlap model bonding parameters for the description of the spectroscopic behaviour of Ti3+ in anhydrous phosphates can be derived. The σ-interaction was assumed to depend on the nth power of the Ti-O bond distance, and it was found that optimum agreement with experiment occurred with n = -4.5. For the correct reproduction of the experimentally observed ground-state splittings it is necessary to allow for anisotropic π-bonding interactions between titanium and the oxygen ligands linking Ti-O coordination polyhedra.