Anomalous temperature dependence of the band-gap in Black Phosphorus

Black Phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is, indeed, the BP temperature-induced band-gap opening: when temperature is increased the fundamental band-gap increases instead of decreasing. This anomalous thermal dependence has also been observed, recently, in its monolayer counterpart. In this work, based on \textit{ab-initio} calculations, we present an explanation for this long known, and yet not fully explained, effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are, in fact, highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band-gap opening and the frequency increase with increasing volume (tension effect).Comment: Published in Nano Letter

Quasiparticle Electronic structure of Copper in the GW approximation

We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well known discrepancies between the experimental bandstructure and the Kohn-Sham eigenvalues of Density Functional Theory are almost completely corrected by self-energy effects. Exchange-correlation contributions to the self-energy arising from 3s and 3p core levels are shown to be crucial.Comment: 4 pages, 2 figures embedded in the text. 3 footnotes modified and 1 reference added. Small modifications also in the text. Accepted for publication in PR

Metadynamic sampling of the free energy landscapes of proteins coupled with a Monte Carlo algorithm

Metadynamics is a powerful computational tool to obtain the free energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus to gain an ever-increasing understanding on the general principles underlying the mechanism of protein folding. We show that it is possible to couple metadynamics and Monte Carlo algorithms to obtain the free energy of model proteins in a way which is computationally very economical.Comment: Submitted to Gen

Efficacy of Two Common Methods of Application of Residual Insecticide for Controlling the Asian Tiger Mosquito, Aedes albopictus (Skuse), in Urban Areas

After its first introduction in the 1980's the Asian tiger mosquito, Aedes albopictus (Skuse), has spread throughout Southern Europe. Ae. albopictus is considered an epidemiologically important vector for the transmission of many viral pathogens such as the yellow fever virus, dengue fever and Chikungunya fever, as well as several filarial nematodes such as Dirofilaria immitis or D. repens. It is therefore crucial to develop measures to reduce the risks of disease transmission by controlling the vector populations. The aim of the study was to compare the efficacy of two application techniques (mist vs. stretcher sprayer) and two insecticides (Etox based on the nonester pyrethroid Etofenprox vs. Microsin based on the pyrethroid type II Cypermetrin) in controlling adult tiger mosquito populations in highly populated areas. To test the effect of the two treatments pre- and post-treatment human landing rate counts were conducted for two years. After one day from the treatment we observed a 100% population decrease in mosquito abundance with both application methods and both insecticides. However, seven and 14 days after the application the stretcher sprayer showed larger population reductions than the mist sprayer. No effect of insecticide type after one day and 14 days was found, while Etox caused slightly higher population reduction than Microsin after seven days. Emergency measures to locally reduce the vector populations should adopt adulticide treatments using stretcher sprayers. However, more research is still needed to evaluate the potential negative effects of adulticide applications on non-target organisms

Non-equilibrium fluctuations in a driven stochastic Lorentz gas

We study the stationary state of a one-dimensional kinetic model where a probe particle is driven by an external field E and collides, elastically or inelastically, with a bath of particles at temperature T. We focus on the stationary distribution of the velocity of the particle, and of two estimates of the total entropy production \Delta s_tot. One is the entropy production of the medium \Delta s_m, which is equal to the energy exchanged with the scatterers, divided by a parameter \theta, coinciding with the particle temperature at E=0. The other is the work W done by the external field, again rescaled by \theta. At small E, a good collapse of the two distributions is found: in this case the two quantities also verify the Fluctuation Relation (FR), indicating that both are good approximations of \Delta s_tot. Differently, for large values of E, the fluctuations of W violate the FR, while \Delta s_m still verifies it.Comment: 6 pages, 4 figure

Heat Capacity Mapping Mission (HCMM) program: Study of geological structure of Sicily and other Italian areas

The usefulness of thermal inertia mapping in discriminating geolithological units was investigated using Sardinia and the Gulf of Orosei as test sites. Software designed for LANDSAT data were modified and improved for HCMM tapes. A first attempt was made to compare the geological cross section, the topography, the IR radiance, and the thermal inertia along selected profiles of the test site. Thermal inertia profiles appear smoothed in comparison with the thermal radiance. The lowest apparent thermal inertia (ATI) was found on granitic and basaltic outcrops where their image is of sufficient extent, while ATI is higher on carbonatic and dolomitic or moist deposits. Almost every fault is marked by a jump of ATI, the interval being sometimes of the order of one pixel. This seems to demonstrate the ability of ATI to detect contacts or tectonically disturbed zones with a good resolution. It seems more difficult to measure the differences in ATI between homogeneous materials having different lithology. Ground surveys conducted and a simulation model of diurnal temperatures of rocks having different thermal inertia are discussed

Science leadership for tomorrow: The role of schools of public affairs and universities in meeting needs of public science agencies

Recommendations and requirements for the preparation of personnel with some scientific or technological background to enter fields of public policy and administration are reported. University efforts to provide science administration graduate programs are outlined and increased cooperation between government and university resources is outlined

Driven low density granular mixtures

We study the steady state properties of a 2D granular mixture in the presence of energy driving by employing simple analytical estimates and Direct Simulation Monte Carlo. We adopt two different driving mechanisms: a) a homogeneous heat bath with friction and b) a vibrating boundary (thermal or harmonic) in the presence of gravity. The main findings are: the appearance of two different granular temperatures, one for each species; the existence of overpopulated tails in the velocity distribution functions and of non trivial spatial correlations indicating the spontaneous formation of cluster aggregates. In the case of a fluid subject to gravity and to a vibrating boundary, both densities and temperatures display non uniform profiles along the direction normal to the wall, in particular the temperature profiles are different for the two species while the temperature ratio is almost constant with the height. Finally, we obtained the velocity distributions at different heights and verified the non gaussianity of the resulting distributions.Comment: 19 pages, 12 figures, submitted for publicatio

Study of the transition from pairing vibrational to pairing rotational regimes between magic numbers N=50 and N=82, with two-nucleon transfer

Absolute values of two-particle transfer cross sections along the Sn-isotopic chain from closed shell to closed shell (100Sn,132Sn) are calculated taking properly into account nuclear correlations, as well as the successive, simultaneous and non-orthogonality contributions to the differential cross sections. The results are compared with systematic, homogeneous bombarding conditions (p, t) data. The observed agreement, almost within statistical errors and without free parameters, testify to the fact that theory is able to be quantitative in its predictions