Analisi Fluodinamica di Reattori Bifase Gas-Liquido

The furnace treatment is an important step during molten aluminium production, by which the dissolved hydrogen and solid impurity particles were removed. Conventionally, a chlorine/inert gas mixture is used for this purpose. However the potential leakage of chlorine and chemical reaction produce hydrogen chloride considered to be dangerous to society and faces the restriction in the new clean air regulation. So, in order to meet the requirement for the furnace emission and improve efficiency, mechanical agitation through impeller was widely used. In this research, the homogenization behaviour of both lance bubbling and mechanical agitation through two different impellers has been investigated experimentally (power drawn, decolourusation, PIV) and numerically. At equivalent mean specific energy dissipation rates, maximum velocities are higher and mixing times are shorter with the impellers, without to cause surface gas entrainment, the latter being detrimental to fluxing. Two different impellers have been analysed because one is designed to resist at high temperature, STAS, and its material (graphite) does not allow a standard shape, so it was necessary to compare its performance with a standard impeller, 3PBT30. In conclusion, the STAS impeller has been considered a good solution for this kind of cleaning process, in fact, despite the strange shape (very thick blades), the impeller shows nice properties like a standard impeller, 3PBT30. Furthermore very interesting results have been obtained in mixing time using asymmetrical configurations, reducing the mixing time more than 20%

Contribution and stability of forest-derived soil organic carbon during woody encroachment in a tropical savanna. A case study in Gabon

In this study, we quantified the contribution of forest-derived carbon (FDC) to the soil organic C (SOC) pool along a natural succession from savanna (S) to mixed Marantaceae forest (MMF) in the Lopè National Park, Gabon. Four 1-ha plots, corresponding to different stages along the natural succession, were used to determine the SOC stock and soil C isotope composition (δ13C) to derive the FDC contribution in different soil layers down to 1 m depth. Besides, to investigate changes in SOC stability, we determined the 14C concentration of SOC to 30 cm depth and derived turnover time (TT). Results indicated that SOC increased only at the end of the succession in the MMF stage, which stored 46% more SOC (41 Mg C ha−1) in the 0–30 cm depth than the S stage (28.8 Mg C ha−1). The FDC contribution increased along forest succession affecting mainly the top layers of the initial successional stages to 15 cm depth and reaching 70 cm depth in the MMF stage. The TT suggests a small increase in stability in the 0–5 cm layer from S (146 years) to MMF (157 years) stages. Below 5 cm, the increase in stability was high, suggesting that FDC can remain in soils for a much longer time than savanna-derived C. In conclusion, the natural succession toward Marantaceae forests can positively impact climate change resulting in large SOC stocks, which can be removed from the atmosphere and stored for a much longer time in forest soils compared to savanna soils

Study of molten aluminium cleaning process using physical modelling and CFD

Furnace treatment is an important step during molten aluminium production by which the dissolved hydrogen and solid impurity particles are removed. Conventionally, a chlorine/inert gas mixture is used for this purpose injected into the molten metal via a simple lance. In order to meet new requirements for furnace emissions and improve efficiency, mechanical agitation through an impeller is becoming more widely used. In this research, the homogenization behaviour of both lance bubbling and mechanical agitation by impeller has been investigated experimentally and numerically. It can be concluded that under the same mean specific energy dissipation rates, the velocity magnitude for mechanical agitation process is about ten times bigger than that for the lance bubbling process, and the mixing time for the mechanical agitation process are much lower than that for the lance bubbling process, so better cleaning or fluxing would be expected

Crucial stages of protein folding through a solvable model: predicting target sites for enzyme-inhibiting drugs

An exactly solvable model based on the topology of a protein native state is applied to identify bottlenecks and key-sites for the folding of HIV-1 Protease. The predicted sites are found to correlate well with clinical data on resistance to FDA-approved drugs. It has been observed that the effects of drug therapy are to induce multiple mutations on the protease. The sites where such mutations occur correlate well with those involved in folding bottlenecks identified through the deterministic procedure proposed in this study. The high statistical significance of the observed correlations suggests that the approach may be promisingly used in conjunction with traditional techniques to identify candidate locations for drug attacks.Comment: 12 pages, 5 figure

Testing simplified protein models of the hPin1 WW domain

The WW domain of the human Pin1 protein for its simple topology and the large amount of experimental data is an ideal candidate to assess theoretical approaches to protein folding. The purpose of the present work is to compare the reliability of the chemically-based Sorenson/Head-Gordon (SHG) model and a standard native centric model in reproducing through molecular dynamics simulations some of the well known features of the folding transition of this small domain. Our results show that the G\={o} model correctly reproduces the cooperative, two-state, folding mechanism of the WW-domain, while the SHG model predicts a transition occurring in two stages: a collapse followed by a structural rearrangement. The lack of a cooperative folding in the SHG simulations appears to be related to the non-funnel shape of the energy landscape featuring a partitioning of the native valley in sub-basins corresponding to different chain chiralities. However the SHG approach remains more reliable in estimating the $\Phi$-values with respect to G\={o}-like description. This may suggest that the WW-domain folding process is stirred by energetic and topological factors as well, and it highlights the better suitability of chemically-based models in simulating mutations.Comment: RevTex4: 12 pages and 13 eps-figure file

Prediction of early recurrent thromboembolic event and major bleeding in patients with acute stroke and atrial fibrillation by a risk stratification schema: the ALESSA score study

Background and Purposes—This study was designed to derive and validate a score to predict early ischemic events and major bleedings after an acute ischemic stroke in patients with atrial fibrillation. Methods—The derivation cohort consisted of 854 patients with acute ischemic stroke and atrial fibrillation included in prospective series between January 2012 and March 2014. Older age (hazard ratio 1.06 for each additional year; 95% confidence interval, 1.00–1.11) and severe atrial enlargement (hazard ratio, 2.05; 95% confidence interval, 1.08–2.87) were predictors for ischemic outcome events (stroke, transient ischemic attack, and systemic embolism) at 90 days from acute stroke. Small lesions (≤1.5 cm) were inversely correlated with both major bleeding (hazard ratio, 0.39; P=0.03) and ischemic outcome events (hazard ratio, 0.55; 95% confidence interval, 0.30–1.00). We assigned to age ≥80 years 2 points and between 70 and 79 years 1 point; ischemic index lesion >1.5 cm, 1 point; severe atrial enlargement, 1 point (ALESSA score). A logistic regression with the receiver-operating characteristic graph procedure (C statistic) showed an area under the curve of 0.697 (0.632–0.763; P=0.0001) for ischemic outcome events and 0.585 (0.493–0.678; P=0.10) for major bleedings. Results—The validation cohort consisted of 994 patients included in prospective series between April 2014 and June 2016. Logistic regression with the receiver-operating characteristic graph procedure showed an area under the curve of 0.646 (0.529–0.763; P=0.009) for ischemic outcome events and 0.407 (0.275–0.540; P=0.14) for hemorrhagic outcome events. Conclusions—In acute stroke patients with atrial fibrillation, high ALESSA scores were associated with a high risk of ischemic events but not of major bleedings

Exploring the Universe of Protein Structures beyond the Protein Data Bank

It is currently believed that the atlas of existing protein structures is faithfully represented in the Protein Data Bank. However, whether this atlas covers the full universe of all possible protein structures is still a highly debated issue. By using a sophisticated numerical approach, we performed an exhaustive exploration of the conformational space of a 60 amino acid polypeptide chain described with an accurate all-atom interaction potential. We generated a database of around 30,000 compact folds with at least of secondary structure corresponding to local minima of the potential energy. This ensemble plausibly represents the universe of protein folds of similar length; indeed, all the known folds are represented in the set with good accuracy. However, we discover that the known folds form a rather small subset, which cannot be reproduced by choosing random structures in the database. Rather, natural and possible folds differ by the contact order, on average significantly smaller in the former. This suggests the presence of an evolutionary bias, possibly related to kinetic accessibility, towards structures with shorter loops between contacting residues. Beside their conceptual relevance, the new structures open a range of practical applications such as the development of accurate structure prediction strategies, the optimization of force fields, and the identification and design of novel folds

Copper-Triggered Aggregation of Ubiquitin

Neurodegenerative disorders share common features comprising aggregation of misfolded proteins, failure of the ubiquitin-proteasome system, and increased levels of metal ions in the brain. Protein aggregates within affected cells often contain ubiquitin, however no report has focused on the aggregation propensity of this protein. Recently it was shown that copper, differently from zinc, nickel, aluminum, or cadmium, compromises ubiquitin stability and binds to the N-terminus with 0.1 micromolar affinity. This paper addresses the role of copper upon ubiquitin aggregation. In water, incubation with Cu(II) leads to formation of spherical particles that can progress from dimers to larger conglomerates. These spherical oligomers are SDS-resistant and are destroyed upon Cu(II) chelation or reduction to Cu(I). In water/trifluoroethanol (80∶20, v/v), a mimic of the local decrease in dielectric constant experienced in proximity to a membrane surface, ubiquitin incubation with Cu(II) causes time-dependent changes in circular dichroism and Fourier-transform infrared spectra, indicative of increasing β-sheet content. Analysis by atomic force and transmission electron microscopy reveals, in the given order, formation of spherical particles consistent with the size of early oligomers detected by gel electrophoresis, clustering of these particles in straight and curved chains, formation of ring structures, growth of trigonal branches from the rings, coalescence of the trigonal branched structures in a network. Notably, none of these ubiquitin aggregates was positive to tests for amyloid and Cu(II) chelation or reduction produced aggregate disassembly. The early formed Cu(II)-stabilized spherical oligomers, when reconstituted in 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) liposomes and in POPC planar bilayers, form annular and pore-like structures, respectively, which are common to several neurodegenerative disorders including Parkinson's, Alzheimer's, amyotrophic lateral sclerosis, and prion diseases, and have been proposed to be the primary toxic species. Susceptibility to aggregation of ubiquitin, as it emerges from the present study, may represent a potential risk factor for disease onset or progression while cells attempt to tag and process toxic substrates

Synthetic prions with novel strain-specified properties

Prions are infectious proteins that possess multiple self-propagating structures. The information for strains and structural specific barriers appears to be contained exclusively in the folding of the pathological isoform, PrP(Sc). Many recent studies determined that de novo prion strains could be generated in vitro from the structural conversion of recombinant (rec) prion protein (PrP) into amyloidal structures. Our aim was to elucidate the conformational diversity of pathological recPrP amyloids and their biological activities, as well as to gain novel insights in characterizing molecular events involved in mammalian prion conversion and propagation. To this end we generated infectious materials that possess different conformational structures. Our methodology for the prion conversion of recPrP required only purified rec full-length mouse (Mo) PrP and common chemicals. Neither infected brain extracts nor amplified PrP(Sc) were used. Following two different in vitro protocols recMoPrP converted to amyloid fibrils without any seeding factor. Mouse hypothalamic GT1 and neuroblastoma N2a cell lines were infected with these amyloid preparations as fast screening methodology to characterize the infectious materials. Remarkably, a large number of amyloid preparations were able to induce the conformational change of endogenous PrPC to harbor several distinctive proteinase-resistant PrP forms. One such preparation was characterized in vivo habouring a synthetic prion with novel strain specified neuropathological and biochemical properties