Grids of stellar models. VIII. From 0.4 to 1.0 Msun at Z=0.020 and Z=0.001, with the MHD equation of state

We present stellar evolutionary models covering the mass range from 0.4 to 1 Msun calculated for metallicities Z=0.020 and 0.001 with the MHD equation of state (Hummer & Mihalas, 1988; Mihalas et al. 1988; D\"appen et al. 1988). A parallel calculation using the OPAL (Rogers et al. 1996) equation of state has been made to demonstrate the adequacy of the MHD equation of state in the range of 1.0 to 0.8 Msun (the lower end of the OPAL tables). Below, down to 0.4 Msun, we have justified the use of the MHD equation of state by theoretical arguments and the findings of Chabrier & Baraffe (1997). We use the radiative opacities by Iglesias & Rogers (1996), completed with the atomic and molecular opacities by Alexander & Fergusson (1994). We follow the evolution from the Hayashi fully convective configuration up to the red giant tip for the most massive stars, and up to an age of 20 Gyr for the less massive ones. We compare our solar-metallicity models with recent models computed by other groups and with observations. The present stellar models complete the set of grids computed with the same up-to-date input physics by the Geneva group [Z=0.020 and 0.001, Schaller et al. (1992), Bernasconi (1996), and Charbonnel et al. (1996); Z=0.008, Schaerer et al. (1992); Z=0.004, Charbonnel et al. (1993); Z=0.040, Schaerer et al. (1993); Z=0.10, Mowlavi et al. (1998); enhanced mass loss rate evolutionary tracks, Meynet et al. (1994)].Comment: Accepted for publication in A&A Supplement Serie

Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide

Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional techniques. Here we present the first ab-initio application of a recently-developed stochastic scheme, which allows to approximate nuclear quantum effects inexpensively. The proton momentum distribution of lithium imide, a material of interest for hydrogen storage, was experimentally measured by inelastic neutron scattering experiments and compared with the outcome of quantum thermostatted ab initio dynamics. We obtain favorable agreement between theory and experiments for this purely quantum mechanical property, thereby demonstrating that it is possible to improve the modelling of complex hydrogen-containing materials without additional computational effort

Photoelasticity of sodium silicate glass from first principles

Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na$_2$O)$_{0.25}$(SiO$_2$)$_{0.75}$ (NS3). The model (containig 84 atoms) is obtained by quenching from the melt in combined classical and Car-Parrinello molecular dynamics simulations. The calculated photoelastic coefficients are in good agreement with experimental data. In particular, the calculation reproduces quantitatively the decrease of the photoelastic response induced by the insertion of Na, as measured experimentally. The extension to NS3 of a phenomenological model developed in a previous work for pure a-SiO$_2$ indicates that the modulation upon strain of other structural parameters besides the SiOSi angles must be invoked to explain the change in the photoelstic response induced by Na

The H+ ATPase regulatory subunit of Methanococcus thermolithotrophicus: Amplification of an 800 bp fragment by polymerase chain reaction

AbstractAn 800 bp fragment of Methanococcus thermolithotrophicus genomic DNA was amplified by the polymerase chain reaction method using primers designed from conserved regions of the V-type H+ ATPase regulatory subunits from the archaebacterium Sulfolobus, and several eukaryotes. Although more than one product was obtained, only one of them had the expected size and was exclusively amplified in the presence of the left and right primers. The DNA and the deduced protein sequences of the putative Methanococcus H+ ATPase subunit revealed homology to the corresponding sequences in Sulfolobus and eukaryotes (about 60% identical residues) and a less evident homology to the eubacterial F1 -ATPase α-subunit (22% identical residues with E. coli)

Electron-phonon interaction in the solid form of the smallest fullerene C20_{20}

The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by two bridging carbon atoms in the interstitial tetrahedral sites ({\it fcc}-C$_{22}$). The crystal is insulating but can be made metallic by doping with interstitial alkali atoms. In the compound NaC$_{22}$ the calculated coupling constant $\lambda/N(0)$ is 0.28 eV, a value much larger than in C$_{60}$, as expected from the larger curvature of C$_{20}$. On the basis of the McMillan's formula, the calculated $\lambda$=1.12 and a $\mu^*$ assumed in the range 0.3-0.1 a superconducting T$_c$ in the range 15-55 K is predicted.Comment: 7 page