Nonrelativistic bound states at finite temperature. II. Muonic hydrogen

We illustrate how to apply modern effective field-theory techniques and dimensional regularization to factorize the various scales, which appear in QED bound states at finite temperature. We focus here on the muonic hydrogen atom. Vacuum polarization effects make the physics of this atom at finite temperature very close to that of heavy quarkonium states. We comment on the implications of our results for these states in the quark gluon plasma. In particular, we estimate the effects of a finite-charm quark mass in the dissociation temperature of bottomonium.

Ionospheric tomography using GNSS reflections

In this paper, we report a preliminary analysis of the impact of Global Navigation Satellite System Reflections (GNSS-R) data on ionospheric monitoring over the oceans. The focus will be on a single polar Low Earth Orbiter (LEO) mission exploiting GNSS-R as well as Navigation (GNSS-N) and Occultation (GNSS-O) total electron content (TEC) measurements. In order to assess impact of the data, we have simulated GNSS-R/O/N TEC data as would be measured from the LEO and from International Geodesic Service (IGS) ground stations, with an electron density (ED) field generated using a climatic ionospheric model. We have also developed a new tomographic approach inspired by the physics of the hydrogen atom and used it to effectively retrieve the ED field from the simulated TEC data near the orbital plane. The tomographic inversion results demonstrate the significant impact of GNSS-R: three-dimensional ionospheric ED fields are retrieved over the oceans quite accurately, even as, in the spirit of this initial study, the simulation and inversion approaches avoided intensive computation and sophisticated algorithmic elements (such as spatio-temporal smoothing). We conclude that GNSS-R data over the oceans can contribute significantly to a Global/GNSS Ionospheric Observation System (GIOS). Index Terms Global Navigation Satellite System (GNSS), Global Navigation Satellite System Reflections (GNSS-R), ionosphere, Low Earth Orbiter (LEO), tomography.

Production of nanometric particles in radio frequency glow discharges in mixtures of silane and methane

The formation of silicon particles in rf glow discharges has attracted attention due to their effect as a contaminant during film deposition or etching. However, silicon and silicon alloy powders produced by plasma¿enhanced chemical vapor deposition (PECVD) are promising new materials for sintering ceramics, for making nanoscale filters, or for supporting catalytic surfaces. Common characteristics of these powders are their high purity and the easy control of their stoichiometry through the composition of the precursor gas mixture. Plasma parameters also influence their structure. Nanometric powders of silicon¿carbon alloys exhibiting microstructural properties such as large hydrogen content and high surface/volume ratio have been produced in a PECVD reactor using mixtures of silane and methane at low pressure (-1 Torr) and low frequency square¿wave modulated rf power (13.56 MHz). The a¿Si1¿xCx:H powders were obtained from different precursor gas mixtures, from R=0.05 to R=9, where R=[SiH4]/([SiH4]+[CH4]). The structure of the a¿Si1¿xCx:H powder was analyzed by several techniques. The particles appeared agglomerated, with a wide size distribution between 5 and 100 nm. The silane/methane gas mixture determined the vibrational features of these powders in the infrared. Silicon-hydrogen groups were present for every gas composition, whereas carbon¿hydrogen and silicon¿carbon bonds appeared in methane¿rich mixtures (R-0.6). The thermal desorption of hydrogen revealed two main evolutions at about 375 and 660¿°C that were ascribed to hydrogen bonded to silicon and carbon, respectively. The estimated hydrogen atom concentration in the sample was about 50%.

Sobre els mapes de semblança quàntica molecular

Partint de les definicions usuals de Mesures de Semblança Quàntica (MSQ), es considera la dependència d'aquestes mesures respecte de la superposició molecular. Pel cas particular en qnè els sistemes comparats siguin una molècula i un Àtom i que les mesures es calculin amb l'aproximació EASA, les MSQ esdevenen funcions de les tres coordenades de l'espai. Mantenint fixa una de les tres coordenades, es pot representar fàcilment la variació del valor de semblança en un pla determinat, i obtenir els anomenats mapes de semblança. En aquest article, es comparen els mapes de semblança obtinguts amb diferents MSQ per a sistemes senzills

Density functional energy decomposition into one- and two-atom contributions

The present work provides a generalization of Mayer's energy decomposition for the density-functional theory (DFT) case. It is shown that one- and two-atom Hartree-Fock energy components in Mayer's approach can be represented as an action of a one-atom potential VA on a one-atom density ρ A or ρ B. To treat the exchange-correlation term in the DFT energy expression in a similar way, the exchange-correlation energy density per electron is expanded into a linear combination of basis functions. Calculations carried out for a number of density functionals demonstrate that the DFT and Hartree-Fock two-atom energies agree to a reasonable extent with each other. The two-atom energies for strong covalent bonds are within the range of typical bond dissociation energies and are therefore a convenient computational tool for assessment of individual bond strength in polyatomic molecules. For nonspecific nonbonding interactions, the two-atom energies are low. They can be either repulsive or slightly attractive, but the DFT results more frequently yield small attractive values compared to the Hartree-Fock case. The hydrogen bond in the water dimer is calculated to be between the strong covalent and nonbonding interactions on the energy scale

Charged-particle interaction with liquids: Ripplon excitations

We calculate the ripplon field contribution to the self-energy of an electron exterior to a liquid for planar and spherical geometries. We compare the full dielectric calculation of the electron-liquid interaction with the simpler alternative method consisting of integrating the electron-atom static-induced-dipolar potential through the whole liquid volume. We obtain good agreement between both methods for a nonpolar liquid such as 4He but differences up to 40% for a polar liquid such as water. We study the conditions under which the ripplon contribution to the self-energy is a perturbation. For an electron moving parallel to a planar liquid surface, we calculate the ripplon contribution to its stopping power. For this dynamical case, we conclude that the alternative method is a good approximation even for polar liquids.

Calorimetry of hydrogen desorption from a-Si nanoparticles

The process of hydrogen desorption from amorphous silicon (a-Si) nanoparticles grown by plasma-enhanced chemical vapor deposition (PECVD) has been analyzed by differential scanning calorimetry (DSC), mass spectrometry, and infrared spectroscopy, with the aim of quantifying the energy exchanged. Two exothermic peaks centered at 330 and 410 C have been detected with energies per H atom of about 50 meV. This value has been compared with the results of theoretical calculations and is found to agree with the dissociation energy of Si-H groups of about 3.25 eV per H atom, provided that the formation energy per dangling bond in a-Si is about 1.15 eV. It is shown that this result is valid for a-Si:H films, too.

Calorimetry of hydrogen desorption from ɑ-Si nanoparticles

The process of hydrogen desorption from amorphous silicon (ɑ-Si) nanoparticles grown by plasmaenhanced chemical vapor deposition (PECVD) has been analyzed by differential scanning calorimetry (DSC), mass spectrometry, and infrared spectroscopy, with the aim of quantifying the energy exchanged. Two exothermic peaks centered at 330 and 410 °C have been detected with energies per H atom of about 50 meV. This value has been compared with the results of theoretical calculations and is found to agree with the dissociation energy of Si-H groups of about 3.25 eV per H atom, provided that the formation energy per dangling bond in ɑ-Si is about 1.15 eV. It is shown that this result is valid for ɑ-Si:H films, too

Development of an optimized methodology for tensile testing of carbon steels in hydrogen environment

The study was performed at OCAS, the Steel Research Centre of ArcelorMittal for the Industry market. The major aim of this research was to obtain an optimized tensile testing methodology with in-situ H-charging to reveal the hydrogen embrittlement in various high strength steels. The second aim of this study has been the mechanical characterization of the hydrogen effect on hight strength carbon steels with varying microstructure, i.e. ferrite-martensite and ferrite-bainite grades. The optimal parameters for H-charging - which influence the tensile test results (sample geometry type of electrolyte, charging methods effect of steel type, etc.) - were defined and applied to Slow Strain Rate testing, Incremental Step Loading and Constant Load Testing. To better understand the initiation and propagation of cracks during tensile testing with in-situ H-charging, and to make the correlation with crystallographic orientation, some materials have been analyzed in the SEM in combination with the EBSD technique. The introduction of a notch on the tensile samples permits to reach a significantly improved reproducibility of the results. Comparing the various steel grades reveals that Dual Phase (ferrite-martensite) steels are more sensitive to hydrogen induced cracking than the FB (ferritic-bainitic) ones. This higher sensitivity to hydrogen was found back in the reduced failure times, increased creep rates and enhanced crack initiation (SEM) for the Dual Phase steels in comparison with the FB steels.

Optimal asymptotic bounds for spherical designs

"Vegeu el resum a l'inici del document del fitxer adjunt"

Sindicació de contingut a la Web : Els formats RSS i Atom

Aquest projecte centre el seu estudi en els llenguatges de sindicació RSS i Atom, les bases de dades XML natives i el llenguatge de consulta XQUERY.

Els formats per a la sindicació del contingut web : RSS i Atom

En aquesta memòria desenvolupem els conceptes associats al RSS i Atom: què és la web semàntica i la sindicació web, quines són les particularitats del XML i del seu llenguatge de consulta, el XQuery, les característiques dels formats RSS i Atom, i les bases de dades XML natives.

Calorimetry of dehydrogenation and dangling-bond recombination in several hydrogenated amorphous silicon materials

Differential scanning calorimetry (DSC) was used to study the dehydrogenation processes that take place in three hydrogenated amorphous silicon materials: nanoparticles, polymorphous silicon, and conventional device-quality amorphous silicon. Comparison of DSC thermograms with evolved gas analysis (EGA) has led to the identification of four dehydrogenation processes arising from polymeric chains (A), SiH groups at the surfaces of internal voids (A'), SiH groups at interfaces (B), and in the bulk (C). All of them are slightly exothermic with enthalpies below 50 meV/H atoms , indicating that, after dissociation of any SiH group, most dangling bonds recombine. The kinetics of the three low-temperature processes [with DSC peak temperatures at around 320 (A),360 (A'), and 430°C (B)] exhibit a kinetic-compensation effect characterized by a linea relationship between the activation entropy and enthalpy, which constitutes their signature. Their Si-H bond-dissociation energies have been determined to be E (Si-H)0=3.14 (A), 3.19 (A'), and 3.28 eV (B). In these cases it was possible to extract the formation energy E(DB) of the dangling bonds that recombine after Si-H bond breaking [0.97 (A), 1.05 (A'), and 1.12 (B)]. It is concluded that E(DB) increases with the degree of confinement and that E(DB)>1.10 eV for the isolated dangling bond in the bulk. After Si-H dissociation and for the low-temperature processes, hydrogen is transported in molecular form and a low relaxation of the silicon network is promoted. This is in contrast to the high-temperature process for which the diffusion of H in atomic form induces a substantial lattice relaxation that, for the conventional amorphous sample, releases energy of around 600 meV per H atom. It is argued that the density of sites in the Si network for H trapping diminishes during atomic diffusion

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper