The role of oxygen vacancies on the structure and the density of states of iron doped zirconia

In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is in the Fe3+ oxidation state and accordingly that the films are rich in oxygen vacancies (VO). VO favor the formation of the tetragonal phase in doped zirconia (ZrO2:Fe) and affect the density of state at the Fermi level as well as the local magnetization of Fe atoms. We also show that the Fe(2p) and Fe(3p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular the computed position of the Fe(3p) peak is strongly sensitive to the VO to Fe atoms ratio. A comparison of the theoretical and experimental Fe(3p) peak position suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO2:Fe constitutes a test case for the application of DFT on transition metals embedded in oxides. In ZrO2:Fe the inclusion of the Hubbard U correction significantly changes the electronic properties of the system. However the inclusion of this correction, at least for the value U = 3.3 eV chosen in the present work, worsen the agreement with the measured photo-emission valence band spectra.Comment: 24 pages, 8 figure

An explicit Lagrangian finite element method for free-surface weakly compressible flows

In the present work, an explicit finite element approach to the solution of the Lagrangian formulation of the Navier-Stokes equations for weakly compressible fluids or fluid-like materials is investigated. The introduction of a small amount of compressibility is shown to allow for the formulation of a fast and robust explicit solver based on a particle finite element method. Newtonian and Non-Newtonian Bingham laws are considered. A barotropic equation of state completes the model relating pressure and density fields. The approach has been validated through comparison with experimental tests and numerical simulations of free surface fluid problems involving water and waterâ\u80\u93soil mixtures

ILMART: Interpretable Ranking with Constrained LambdaMART

Interpretable Learning to Rank (LtR) is an emerging field within the research area of explainable AI, aiming at developing intelligible and accurate predictive models. While most of the previous research efforts focus on creating post-hoc explanations, in this paper we investigate how to train effective and intrinsically-interpretable ranking models. Developing these models is particularly challenging and it also requires finding a trade-off between ranking quality and model complexity. State-of-the-art rankers, made of either large ensembles of trees or several neural layers, exploit in fact an unlimited number of feature interactions making them black boxes. Previous approaches on intrinsically-interpretable ranking models address this issue by avoiding interactions between features thus paying a significant performance drop with respect to full-complexity models. Conversely, ILMART, our novel and interpretable LtR solution based on LambdaMART, is able to train effective and intelligible models by exploiting a limited and controlled number of pairwise feature interactions. Exhaustive and reproducible experiments conducted on three publicly-available LtR datasets show that ILMART outperforms the current state-of-the-art solution for interpretable ranking of a large margin with a gain of nDCG of up to 8%

Grape by-products: extraction of polyphenolic compounds using supercritical CO2 and liquid organic solvent - a preliminary investigation.

This research focussed on the exploitation of grape by-products as a source of polyphenolic compounds, which are of interest to the food, pharmaceutical and cosmetic industries. In particular, two substrates were tested: Pinot Noir grape skins and grape seeds. Pinot Noir grape skins were extracted by supercritical CO2 added with ethanol as modifier at constant temperature (45 °C) and at variable pressure (200, 300, 400 or 500 bar). The supercritical extraction kinetics of polyphenolic compounds was obtained. Grape seeds were extracted by combining supercritical (at 40 °C and 500 bar and using CO2 or CO2 added with ethanol as modifier) with liquid ethanol extraction. The supercritical technique seemed not to be really effective in extracting polyphenolic compounds; it can be anyway utilized to selectively extract grape seed oil by avoiding any solvent contamination of the matrix which can be further extracted for the recovery of polyphenolic compounds by means of liquid organic solvent

Microalgae growth using winery wastewater for energetic and environmental purposes

Winery wastewater (WWW), produced by winemaking activities (cleaning, transferring and storage operations), is an aqueous solution containing ethanol, organic acids, sugars, aldehydes, other microbial metabolites, soaps and detergents. Nowadays, innovative wastewater treatment processes are based on bacterial and yeast species while the role of microalgae is still unclear. Arthrospira (Spirulina) platensis and Chlorella vulgaris are unicellular prokaryotic and eukaryotic microorganisms, respectively, which can be easily grown even in non-optimal conditions. Several studies reported that the amount and quality of lipids contained in microalgal cells can differ as an outcome of changes in growth conditions or growth medium characteristics (concentration of carbon, nitrogen, phosphate, iron, etc.). In this study, we investigated the influence of different concentrations of WWW (20, 40 and 60 % v/v of the medium) on the growth and chemical composition of those photosynthetic microorganisms. Microalgae were grown into vertical glass bubblers (250 mL). The biomass concentration was quantified daily by measuring the optical density at 560 and 625 nm for A. platensis and C. vulgaris, respectively. Total Carbon and total Nitrogen concentrations, both in the media (mg/L) and in microalga biomass (g/100g), were monitored by a CHNS-O analyser. In order to quantify the influence of WWW-enrich media on the lipid concentration and composition, biomass was collected at the beginning of the stationary phase and the lipid fraction was extracted. Results suggested that the two tested microalgae can growth in media enriched with WWW and the total Nitrogen concentrations decreased up to 90 and 100 % for A. platensis and C. vulgaris, respectively. In conclusion, WWW could be successfully used for the growth of the tested microalgae, leading to a reduction of the environmental impact of this wastewater

Fluid-structure interaction solved by a Lagrangian finite element method

In this work a Lagrangian finite element approach is developed for the solution of fluid-structure interaction problems. The fluid subproblem is solved with the Particle Finite Element Method, while the structural subproblem with a classical finite element approach. Particular attention has been paid to the identification of the interaction boundaries and to the remeshing strategy, to avoid excessive concentration or rarefaction of nodes in regions of the fluid mesh

A Lagrangian Particle Finite Element Method for fluid-structure interaction problems

In this work a Lagrangian finite element approach is developed for the solution of fluid-structure interaction problems. The fluid part is solved with the Particle Finite Element Method, while the structural part is solved with a classical finite element approach. Particular provisions have been implemented for the identification of the interaction boundary and for the stabilization tecnique

Arrival of Paleo-Indians to the Southern Cone of South America: New Clues from Mitogenomes

With analyses of entire mitogenomes, studies of Native American mitochondrial DNA (mtDNA) variation have entered the final phase of phylogenetic refinement: the dissection of the founding haplogroups into clades that arose in America during and after human arrival and spread. Ages and geographic distributions of these clades could provide novel clues on the colonization processes of the different regions of the double continent. As for the Southern Cone of South America, this approach has recently allowed the identification of two local clades (D1g and D1j) whose age estimates agree with the dating of the earliest archaeological sites in South America, indicating that Paleo-Indians might have reached that region from Beringia in less than 2000 years. In this study, we sequenced 46 mitogenomes belonging to two additional clades, termed B2i2 (former B2l) and C1b13, which were recently identified on the basis of mtDNA control-region data and whose geographical distributions appear to be restricted to Chile and Argentina. We confirm that their mutational motifs most likely arose in the Southern Cone region. However, the age estimate for B2i2 and C1b13 (11–13,000 years) appears to be younger than those of other local clades. The difference could reflect the different evolutionary origins of the distinct South American-specific sub-haplogroups, with some being already present, at different times and locations, at the very front of the expansion wave in South America, and others originating later in situ, when the tribalization process had already begun. A delayed origin of a few thousand years in one of the locally derived populations, possibly in the central part of Chile, would have limited the geographical and ethnic diffusion of B2i2 and explain the present-day occurrence that appears to be mainly confined to the Tehuelche and Araucanian-speaking grou