A novel approach for the estimation of nanoparticle evaporation through the Method of Moments

In this article the results of the application of two numerical approaches - the Method of Moments and the nodal method - for the prediction of the evaporation phenomena in the synthesis of nanoparticles are presented and compared, in order to evaluate the limits of the moment methods and to determine the usability of the method in plasma environments (i.e. high temperatures and steep gradients). Furthermore, a new closure term is introduced in the Method of Moments, in order to consider the disappearance of the particles due to the evaporation process. The Nodal Method is used as a benchmark for the Method of Moments

Simulation of operational conditions of HX-HERO in the CIRCE facility with CFD/STH coupled codes

Abstract The paper describes the application of a coupled methodology between Fluent CFD code and RELAP5 System Thermal-Hydraulic code developed at the DICI (Dipartimento di Ingegneria Civile e Industriale) of the University of Pisa. The methodology was applied specifically to the LBE-water heat exchanger HERO located inside the S100 vessel of the CIRCE facility, built at ENEA Brasimone Research Centre, to investigate the capabilities of this component. In the proposed methodology, the primary side of the HX-HERO, containing LBE, is simulated by the CFD code, while the secondary side, containing a two phase mixture of water and vapour, is reproduced by the System Thermal-Hydraulic code. During the calculation the two codes exchange, at the coupled boundaries: the bulk temperature and heat transfer coefficient of the ascending water (RELAP5 to Fluent) and the wall temperature at the water side surface of the pipes (Fluent to RELAP5). The coupling technique was tested by comparing the numerical results with the experimental data recently obtained by ENEA; the numerical results predicted well the qualitative trend of the temperature and provided an overall good prediction of the temperature also from a quantitative point of view. It is worth noticing that this good performance remained reliable for all the cases simulated, proving the general applicability of the methodology

Coupled system thermal Hydraulics/CFD models: General guidelines and applications to heavy liquid metals

This work aims to review the general guidelines to be adopted to perform coupled System Thermal Hydraulics (STH)/CFD calculations. The coupled analysis is often required when complex phenomena characterized by different characteristic time and length scales are investigated. Indeed, by STH/CFD coupling the main drawbacks of both stand-alone codes are overcome, reducing the computational cost and providing more realistic solutions. A review of several works available in literature and involving different coupling approaches, codes, time-advancing schemes and application fields is given. Besides STH/CFD coupling techniques, spatial domains and numerical schemes are analysed in detail. A brief description of applications to heavy liquid metal systems is also reported; lessons drawn in the frame of these and other works are then considered in order to develop a set of good practice guidelines for coupled STH/CFD applications

RELAP5/SIMMER-III code coupling development for PbLi-water interaction

A major safety issue in the Water-Cooled Lead-Lithium Breeding Blanket (WCLL-BB) system foreseen for fusion reactor is the interaction concerning the primary coolant (water) and the neutron multiplier (PbLi), due to a hypothetical tube rupture in the coolant circuit. This scenario involves an exothermic chemical reaction between PbLi and water with the production of hydrogen, in addition to critical interactions in a complex multiphase system in non-thermal equilibrium. In recent years the PbLi/water reaction was successfully implemented in the SIMMER-III code and validated against data from the LIFUS5/Mod3 experimental campaign. However, due to limitations of SIMMER-III, this work was restricted to the prediction of the phenomena inside the vessel, neglecting the simulation of the injection line. Nevertheless, since the injection line may actually have an important effect on the development of the transient, the simulation of the whole facility would be highly desirable. Indeed, the University of Pisa recently developed a coupling methodology between the SIMMER-III and RELAP5/Mod3.3 codes and applied it to simple single-phase cases. In this paper the complete simulation of the LIFUS5/Mod3 facility is presented, with the injection line modelled through RELAP5. Furthermore, all the complex aspects of the phenomena inside the reaction tank were included: the multiphase system and the interaction between water and PbLi with the chemical reaction and the production of hydrogen were modelled by SIMMER. Preliminary results are presented, showing that the coupling methodology can be effectively employed for the prediction of the chemical and thermal-hydraulic behaviour of complex loop experimental facilities

A standard numbering scheme for class C β-lactamases

Unlike classes A and B, a standardized amino acid numbering scheme has not been proposed for the class C (AmpC) β-lactamases, which complicates communication in the field. Here, we propose a scheme developed through a collaborative approach that considers both sequence and structure, preserves traditional numbering of catalytically important residues (Ser64, Lys67, Tyr150, and Lys315), is adaptable to new variants or enzymes yet to be discovered, and includes a variation for genetic and epidemiological applications

Hidden heterochromatin: Characterization in the Rodentia species Cricetus cricetus, Peromyscus eremicus (Cricetidae) and Praomys tullbergi (Muridae)

The use of in situ restriction endonuclease (RE) (which cleaves DNA at specific sequences) digestion has proven to be a useful technique in improving the dissection of constitutive heterochromatin (CH), and in the understanding of the CH evolution in different genomes. In the present work we describe in detail the CH of the three Rodentia species, Cricetus cricetus, Peromyscus eremicus (family Cricetidae) and Praomys tullbergi (family Muridae) using a panel of seven REs followed by C-banding. Comparison of the amount, distribution and molecular nature of C-positive heterochromatin revealed molecular heterogeneity in the heterochromatin of the three species. The large number of subclasses of CH identified in Praomys tullbergi chromosomes indicated that the karyotype of this species is the more derived when compared with the other two genomes analyzed, probably originated by a great number of complex chromosomal rearrangements. The high level of sequence heterogeneity identified in the CH of the three genomes suggests the coexistence of different satellite DNA families, or variants of these families in these genomes

One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees

This work was supported by BBSRC (grant BB/F016778/1)Bacteria use metallo-β-lactamase enzymes to hydrolyse lactam rings found in many antibiotics, rendering them ineffective. Metallo-β-lactamase activity is thought to be polyphyletic, having arisen on more than one occasion within a single functionally diverse homologous superfamily. Since discovery of multiple origins of enzymatic activity conferring antibiotic resistance has broad implications for the continued clinical use of antibiotics, we test the hypothesis of polyphyly further; if lactamase function has arisen twice independently, the most recent common ancestor (MRCA) is not expected to possess lactam-hydrolysing activity. Two major problems present themselves. Firstly, even with a perfectly known phylogeny, ancestral sequence reconstruction is error prone. Secondly, the phylogeny is not known, and in fact reconstructing a single, unambiguous phylogeny for the superfamily has proven impossible. To obtain a more statistical view of the strength of evidence for or against MRCA lactamase function, we reconstructed a sample of 98 MRCAs of the metallo-β-lactamases, each based on a different tree in a bootstrap sample of reconstructed phylogenies. InterPro sequence signatures and homology modelling were then used to assess our sample of MRCAs for lactamase functionality. Only 5 % of these models conform to our criteria for metallo-β-lactamase functionality, suggesting that the ancestor was unlikely to have been a metallo-β-lactamase. On the other hand, given that ancestral proteins may have had metallo-β-lactamase functionality with variation in sequence and structural properties compared with extant enzymes, our criteria are conservative, estimating a lower bound of evidence for metallo-β-lactamase functionality but not an upper bound.Publisher PDFPeer reviewe

Solution structures of the Bacillus cereus metallo-β-lactamase BcII and its complex with the broad spectrum inhibitor R-thiomandelic acid

Metallo-β-lactamases, enzymes which inactivate β-lactam antibiotics, are of increasing biological and clinical significance as a source of antibiotic resistance in pathogenic bacteria. In the present study we describe the high-resolution solution NMR structures of the Bacillus cereus metallo-β-lactamase BcII and of its complex with R-thiomandelic acid, a broad-spectrum inhibitor of metallo-β-lactamases. This is the first reported solution structure of any metallo-β-lactamase. There are differences between the solution structure of the free enzyme and previously reported crystal structures in the loops flanking the active site, which are important for substrate and inhibitor binding and catalysis. The binding of R-thiomandelic acid and the roles of active-site residues are defined in detail. Changes in the enzyme structure upon inhibitor binding clarify the role of the mobile β3–β4 loop. Comparisons with other metallo-β-lactamases highlight the roles of individual amino-acid residues in the active site and the β3–β4 loop in inhibitor binding and provide information on the basis of structure–activity relationships among metallo-β-lactamase inhibitors