Amorphous silica between confining walls and under shear: a computer simulation study

Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and the interaction of the walls with the melt atoms is modelled such that the wall particles have only a weak bonding to those in the melt, i.e. much weaker than the covalent bonding of a Si-O unit. We observe a pronounced layering of the melt near the walls. This layering, as seen in the total density profile, has a very irregular character which can be attributed to a preferred orientational ordering of SiO4 tetrahedra near the wall. On intermediate length scales, the structure of the melt at the walls can be well distinguished from that of the bulk by means of the ring size distribution. Whereas essentially no structural changes occur in the bulk under the influence of the shear fields considered, strong structural rearrangements in the ring size distribution are present at the walls as far as there is a slip motion. For the sheared system, parabolic velocity profiles are found in the bulk region as expected from hydrodynamics and the values for the shear viscosity as extracted from those profiles are in good agreement with those obtained in pure bulk simulations from the appropriate Green-Kubo formula.Comment: 23 pages of Late

Structure and Dynamics of amorphous Silica Surfaces

We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a thin film with thickness 29\AA. We find that the shape of the clusters is independent of temperature and that it becomes more spherical with increasing size. The surface energy is in qualitative agreement with the experimental value for the surface tension. The density distribution function shows a small peak just below the surface, the origin of which is traced back to a local chemical ordering at the surface. Close to the surface the partial radial distribution functions as well as the distributions of the bond-bond angles show features which are not observed in the interior of the systems. By calculating the distribution of the length of the Si-O rings we can show that these additional features are related to the presence of two-membered rings at the surface. The surface density of these structures is around 0.6/nm^2 in good agreement with experimental estimates. From the behavior of the mean-squared displacement at low temperatures we conclude that at the surface the cage of the particles is larger than the one in the bulk. Close to the surface the diffusion constant is somewhat larger than the one in the bulk and with decreasing temperature the relative difference grows. The total vibrational density of states at the surface is similar to the one in the bulk. However, if only the one for the silicon atoms is considered, significant differences are found.Comment: 30 pages of Latex, 16 figure

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first-principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigated. We find that finite size effects affect the Si-O-Si and Si-O-Al angular distributions, the first peaks of the Si-O, Al-O and Ca-O pair correlation functions, the Ca coordination and the oxygen atoms environment in the smallest system (100 atoms). We give evidence that these finite size effects can be directly attributed to the use of three-body interactions.Comment: 36 pages, 14 figures. Journal of Chem. Phys., in pres

Shuttle-launch triangular space station

A triangular space station deployable in orbit is described. The framework is comprized of three trusses, formed of a pair of generally planar faces consistine of foldable struts. The struts expand and lock into rigid structural engagement forming a repetition of equilater triangles and nonfolding diagonal struts interconnecting the two faces. The struts are joined together by node fittings. The framework can be packaged into a size and configuration transportable by a space shuttle. When deployed, the framework provides a large work/construction area and ample planar surface area for solar panels and thermal radiators. A plurity of modules are secured to the framework and then joined by tunnels to make an interconnected modular display. Thruster units for the space station orientation and altitude maintenance are provided

Characterization of Photoreceivers for LISA

LISA will use quadrant photo receivers as front-end devices for the phase meter measuring the motion of drag-free test masses in both angular orientation and separation. We have set up a laboratory testbed for the characterization of photo receivers. Some of the limiting noise sources have been identified and their contribution has been either measured or determined from the measured data. We have built a photo receiver with a 0.5 mm diameter quadrant photodiode with an equivalent input noise of better than 1.8 pA/(square root of)Hz below 20 MHz and a 3 dB bandwidth of 34 MHz

Percolative conductivity in alkaline earth silicate melts and glasses

Ion conducting $(CaO)_x(SiO_2)_{1-x}$ glasses and melts show a threshold behaviour in dc conductivity near $x=x_t=0.50$, with conductivities increasing linearly at $x>x_t$. We show that the behaviour can be traced to a rigid ($x0.50$) elastic phase transition near $x=x_t$. In the floppy phase, conductivity enhancement is traced to increased mobility or diffusion of $Ca^{2+}$ carriers as the modified network elastically softens.Comment: 15 pages, 5 figures. Europhysics Letters (2003), in pres

Reddening law and interstellar dust properties along Magellanic sight-lines

This study establishes that SMC, LMC and Milky Way extinction curves obey the same extinction law which depends on the 2200A bump size and one parameter, and generalizes the Cardelli, Clayton and Mathis (1989) relationship. This suggests that extinction in all three galaxies is of the same nature. The role of linear reddening laws over all the visible/UV wavelength range, particularly important in the SMC but also present in the LMC and in the Milky Way, is also highlighted and discussed.Comment: accepted for publication in Astrophysics and Space Science. 16 pages, 12 figures. Some figures are colour plot

Physics, chemistry and rheology of silicate melts and glasses

Knowledge of the physical, chemical and thermodynamic properties of silicate melts and glasses is required to understand magma formation and evolution at all scales of observation. As is illustrated by the papers published in this special issue of Chemical Geology, there is a complex interplay between microscopic and macroscopic features. Whereas determining the microscopic structure of glasses and melts is useful to understand how macroscopic properties vary with pressure, temperature and composition, studies of macroscopic properties in turn put strong constraints on which microscopic aspects are actually relevant to a given problem. In this issue this approach is successfully applied to a variety of topics which range from melt rheology to volatile solubility or from spectroscopic investigations of silicate speciation to computer simulation studies of melt/glass structure. These papers were originally presented and discussed in April 2005 at the Vienna meeting of the European Union of Geosciences. They represent an up-to-date overview of current research in the field, ranging from classical approaches to new science and technology solutions which will help expand our research possibilities. We thank the Chemical Geology staff and all contributors and colleagues who made this volume possible

A combined XAS and XRD Study of the High-Pressure Behaviour of GaAsO4 Berlinite

Combined X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) experiments have been carried out on GaAsO4 (berlinite structure) at high pressure and room temperature. XAS measurements indicate four-fold to six-fold coordination changes for both cations. The two local coordination transformations occur at different rates but appear to be coupled. A reversible transition to a high pressure crystalline form occurs around 8 GPa. At a pressure of about 12 GPa, the system mainly consists of octahedral gallium atoms and a mixture of arsenic in four-fold and six-fold coordinations. A second transition to a highly disordered material with both cations in six-fold coordination occurs at higher pressures and is irreversible.Comment: 8 pages, 5 figures, LaTeX2