The kinetics of homogeneous melting beyond the limit of superheating

Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is simulated in the microcanonical $(N, V, E)$ ensemble. We study periodically repeated systems containing from 96 to 7776 atoms, and the initial system is always the perfect crystal without free surfaces or other defects. For each chosen total energy $E$ and number of atoms $N$, we perform several hundred statistically independent simulations, with each simulation lasting for between 500 ps and 10 ns, in order to gather statistics for the waiting time $\tau_{\rm w}$ before melting occurs. We find that the probability distribution of $\tau_{\rm w}$ is roughly exponential, and that the mean value $<\tau_{\rm w} >$ depends strongly on the excess of the initial steady temperature of the crystal above the superheating limit identified by other researchers. The mean $$ also depends strongly on system size in a way that we have quantified. For very small systems of $\sim 100$ atoms, we observe a persistent alternation between the solid and liquid states, and we explain why this happens. Our results allow us to draw conclusions about the reliability of the recently proposed Z method for determining the melting properties of simulated materials, and to suggest ways of correcting for the errors of the method.Comment: 19 pages, 8 figure

El retorno de los emigrantes al sur de Iberia

El presente artículo analiza los problemas sociales generados por los emigrantes que vuelven a su lugar de origen en la Europa meridional. Se trata de dos casos comparados: Algarve (en Portugal) y Andalucía (en España). Se destacan, además de los problemas de integración social, los de desarrollo, y desigualdades regionales. La conclusión es que es necesario un mejor conocimiento de las relaciones entre el desarrollo económico nacional y regional en ambos países. El presente trabajo constituye un avance de un libro que aparecerá con este mismo título, editado por el Ministerio de Agricultura español, así como simultáneamente en ediciones en los Estados Unidos y en Portugal (en sus respectivos idiomas)

Tracking advanced persistent threats in critical infrastructures through opinion dynamics

Advanced persistent threats pose a serious issue for modern industrial environments, due to their targeted and complex attack vectors that are difficult to detect. This is especially severe in critical infrastructures that are accelerating the integration of IT technologies. It is then essential to further develop effective monitoring and response systems that ensure the continuity of business to face the arising set of cyber-security threats. In this paper, we study the practical applicability of a novel technique based on opinion dynamics, that permits to trace the attack throughout all its stages along the network by correlating different anomalies measured over time, thereby taking the persistence of threats and the criticality of resources into consideration. The resulting information is of essential importance to monitor the overall health of the control system and cor- respondingly deploy accurate response procedures. Advanced Persistent Threat Detection Traceability Opinion Dynamics.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Atomic kinetic energy, momentum distribution and structure of solid neon at zero-temperature

We report on the calculation of the ground-state atomic kinetic energy, $E_{k}$, and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann's ratio and atomic density profile around the positions of the perfect crystalline lattice. Our value for $E_{k}$ at the equilibrium density is $41.51(6)$ K, which agrees perfectly with the recent prediction made by Timms {\it et al.}, $41(2)$ K, based on their deep-inelastic neutron scattering experiments carried out over the temperature range $4 - 20$ K, and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid $^4$He in terms of the Debye model, in order to size the relevance of anharmonic effects in Ne.Comment: 20 pages, 7 figures. To be published in Physical Review

Is nasal carriage of the main acquisition pathway for surgical-site infection in orthopaedic surgery?

International audienceThe endogenous or exogenous origin of , responsible for orthopaedic surgical-site infections (SSI), remains debated. We conducted a multicentre prospective cohort study to analyse the respective part of exogenous contamination and endogenous self-inoculation by during elective orthopaedic surgery. The nose of each consecutive patient was sampled before surgery. Strains of isolated from the nose and the wound, in the case of SSI, were compared by antibiotypes or pulsed-field gel electrophoresis (PFGE). A total of 3,908 consecutive patients undergoing orthopaedic surgery were included. Seventy-seven patients developed an SSI (2%), including 22 related to (0.6%). was isolated from the nose of 790 patients (20.2%) at the time of surgery. In the multivariate analysis, nasal carriage was found to be a risk factor for SSI in orthopaedic surgery. However, only nine subjects exhibiting SSI had been found to be carriers before surgery: when compared, three pairs of strains were considered to be different and six similar. In most cases of SSI, either an endogenous origin could not be demonstrated or pre-operative nasal colonisation retrieved a strain that was different from the one recovered from the surgical sit

The Iturin and Fengycin Families of Lipopeptides Are Key Factors in Antagonism of Bacillus subtilis Toward Podosphaera fusca

Podosphaera fusca is the main causal agent of cucurbit powdery mildew in Spain. Four Bacillus subtilis strains, UMAF6614, UMAF6619, UMAF6639, and UMAF8561, with proven ability to suppress the disease on melon in detached leaf and seedling assays, were subjected to further analyses to elucidate the mode of action involved in their biocontrol performance. Cell-free supernatants showed antifungal activities very close to those previously reported for vegetative cells. Identification of three lipopeptide antibiotics, surfactin, fengycin, and iturin A or bacillomycin, in butanolic extracts from cell-free culture filtrates of these B. subtilis strains pointed out that antibiosis could be a major factor involved in their biocontrol ability. The strong inhibitory effect of purified lipopeptide fractions corresponding to bacillomycin, fengycin, and iturin A on P. fusca conidia germination, as well as the in situ detection of these lipopeptides in bacterial-treated melon leaves, provided interesting evidence of their putative involvement in the antagonistic activity. Those results were definitively supported by site-directed mutagenesis analysis, targeted to suppress the biosynthesis of the different lipopeptides. Taken together, our data have allowed us to conclude that the iturin and fengycin families of lipopeptides have a major role in the antagonism of B. subtilis toward P. fusca.

On the existence of supersolid helium-4 monolayer films

Extensive Monte Carlo simulations of helium-4 monolayer films adsorbed on weak substrates have been carried out, aimed at ascertaining the possible occurrence of a quasi-two-dimensional supersolid phase. Only crystalline films not registered with underlying substrates are considered. Numerical results yield strong evidence that helium-4 will not form a supersolid film on {any} substrate strong enough to stabilize a crystalline layer. On weaker substrates, continuous growth of a liquid film takes place

Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference coexistence'' technique to overcome uncertainties inherent in earlier DFT calculations of the melting curve of Mo. Our calculated melting curve agrees well with experiment at ambient pressure and is consistent with shock data at high pressure, but does not agree with the high pressure melting curve from static compression experiments. Our calculated P(V) and T(P) Hugoniot relations agree well with shock measurements. We use calculations of phonon dispersion relations as a function of pressure to eliminate some possible interpretations of the solid-solid phase transition observed in shock experiments on Mo.Comment: 8 pages, 6 figure

Zero-temperature generalized phase diagram of the 4d transition metals under pressure

We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The implementation used is full-potential linearized augmented plane waves (FP-LAPW), and we employ the exchange-correlation functional recently developed by Wu and Cohen. For each element, we obtain the ground-state energy for several crystal structures over a range of volumes, the energy being converged with respect to all technical parameters to within $\sim 1$ meV/atom. The calculated transition pressures for all the elements and all transitions we have found are compared with experiment wherever possible, and we discuss the origin of the significant discrepancies. Agreement with experiment for the zero-temperature equation of state is generally excellent. The generalized phase diagram of the 4$d$ series shows that the major boundaries slope towards lower $Z$ with increasing $P$ for the early elements, as expected from the pressure induced transfer of electrons from $sp$ states to $d$ states, but are almost independent of $P$ for the later elements. Our results for Mo indicate a transition from bcc to fcc, rather than the bcc-hcp transition expected from $sp$-$d$ transfer.Comment: 28 pages and 10 figures. Submitted to Phys. Rev.

Magnetic zeolites: novel nanoreactors through radiofrequency heating

Many catalytic applications use conventional heating to increase the temperature to allow the desired reaction. A novel methodology is presented for the preparation of magnetic zeolite-based catalysts, allowing more efficient radiofrequency heating. These nanoreactors are tested in the isomerisation of citronellal with successful results and without any apparent deactivation