Hydrogen dissociation on the Mg(0001) surface from quantum Monte Carlo calculations

We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the single particle orbitals used to construct the trial wavefunctions. Extensive tests on system size, time step, and other sources of errors, performed on periodically repeated systems of up to 550 atoms, show that all these errors together can be reduced to $\sim 0.03$ eV. The DMC dissociation barrier is calculated to be $1.18 \pm 0.03$ eV, and is compared to those obtained with density functional theory using various exchange-correlation functionals, with values ranging between 0.44 and 1.07 eV.Comment: 6 pages, 4 figures, to appear in Physical Review

The discovery of a low mass, pre-main-sequence stellar association around gamma Velorum

We report the serendipitous discovery of a population of low mass, pre-main sequence stars (PMS) in the direction of the Wolf-Rayet/O-star binary system gamma^{2} Vel and the Vela OB2 association. We argue that gamma^{2} Vel and the low mass stars are truly associated, are approximately coeval and that both are at distances between 360-490 pc, disagreeing at the 2 sigma level with the recent Hipparcos parallax of gamma^{2} Vel, but consistent with older distance estimates. Our results clearly have implications for the physical parameters of the gamma^{2} Vel system, but also offer an exciting opportunity to investigate the influence of high mass stars on the mass function and circumstellar disc lifetimes of their lower mass PMS siblings.Comment: Monthly Notices of the Royal Astronomical Society, Letters - in pres

Quantum chaos in the mesoscopic device for the Josephson flux qubit

We show that the three-junction SQUID device designed for the Josephson flux qubit can be used to study quantum chaos when operated at high energies. In the parameter region where the system is classically chaotic we analyze the spectral statistics. The nearest neighbor distributions $P(s)$ are well fitted by the Berry Robnik theory employing as free parameters the pure classical measures of the chaotic and regular regions of phase space in the different energy regions. The phase space representation of the wave functions is obtained via the Husimi distributions and the localization of the states on classical structures is analyzed.Comment: Final version, to be published in Phys. Rev. B. References added, introduction and conclusions improve

Hydrogen Dissociation and Diffusion on Ni and Ti -doped Mg(0001) Surfaces

It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we present a density functional theory investigation of hydrogen dissociation and surface diffusion over Ni-doped surface, and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when Ni/Ti are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H$_2$ dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e. faster hydrogenation of the Ni doped Mg sample as opposed to the reference Mg or Ti doped Mg.Comment: 17 pages, 15 figures, to appear in Journal of Chemical Physic

Freeze-thaw durability of recycled concrete from construction and demolition wastes

Road engineering is one of the most accepted applications for concrete including recycled aggregates from construction and demolition wastes as a partial replacement of the natural coarse aggregates. Amongst the durability concerns of such application, the deterioration due to freeze-thaw cycles is one of the most important causes decreasing the life span of concrete in countries with a continental climate. Moreover, the use of de-icing salts, which is a common practice to prevent ice formation on roadways and walkways, increases the superficial degradation of concrete due to frost-salt scaling. Thus, this paper aims to assess the resistance to frost salt with de-icing salts of two recycled concrete mixtures containing a 50% replacement of the conventional gravel by recycled aggregates both of mixed and ceramic nature, i.e. containing ceramic percentages of 34% and 100%, in comparison to a conventional concrete made with siliceous gravel. Therefore, the surface scaling was evaluated based on EN 1339 (2004) on 28 days cured cylinders, exposed to 7, 14, 21 and 28 freeze-thaw cycles in the presence of sodium chloride solution. Given that no airentraining admixture was used in any of the mixtures, the scaling of both conventional and recycled concretes exceeded the 1 kg/m2 limit established by the European standard. Nonetheless, for the casting surface, the recycled concrete with low ceramic content exhibited a similar behaviour to the conventional concrete, whereas the performance of the recycled concrete with high ceramic content was better. However, as expected, trowelled surfaces showed a worse performance and both recycled concretes had a lower freeze-thaw durability than the conventional mixture. In any case, the results suggested that the composition of the recycled aggregates could be used as a factor to limit the differences in performance between recycled and conventional mixtures

Structure of nanoparticles embedded in micellar polycrystals

We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume) of silica nanoparticles, of size comparable to that of the micelles. The copolymer is thermosensitive: it is hydrophilic and fully dissolved in water at low temperature (T ~ 0{\deg}C), and self-assembles into micelles at room temperature, where the block-copolymer is amphiphilic. We use contrast matching small-angle neuron scattering experiments to probe independently the structure of the nanoparticles and that of the polymer. We find that the nanoparticles do not perturb the crystalline order. In addition, a structure peak is measured for the silica nanoparticles dispersed in the polycrystalline samples. This implies that the samples are spatially heterogeneous and comprise, without macroscopic phase separation, silica-poor and silica-rich regions. We show that the nanoparticle concentration in the silica-rich regions is about tenfold the average concentration. These regions are grain boundaries between crystallites, where nanoparticles concentrate, as shown by static light scattering and by light microscopy imaging of the samples. We show that the temperature rate at which the sample is prepared strongly influence the segregation of the nanoparticles in the grain-boundaries.Comment: accepted for publication in Langmui