Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials

The local and medium-range structural properties of phosphate-based melts and glasses have been characterized by means of first principles (density functional theory) and classical (shell-model) molecular dynamics simulations. The structure of glasses with biomedically active molecular compositions, (P2O5)0.45(CaO)x(Na2O)0.55−x (x = 0.30, 0.35 and 0.40), have been generated using first principles molecular dynamics simulations for the full melt-and-quench procedure and the changes in the structural properties as the 3000 K melt is cooled down to room temperature have been compared extensively with those of the final glasses. The melts are characterized by a significant fraction of threefold (P3c) and fivefold (P5c) phosphorus atoms, but structural defects rapidly decrease during the cooling phase and for temperatures lower than 1800 K the system is free of under- and over-coordinated species. The analysis of the structures of the glasses at 300 K shows a prevalence of the metaphosphate Q2 and pyrophosphate Q1 species, whereas the number of Q3 units, which constitute the three-dimensional phosphate network, significantly decreases with the increase of calcium content in the glass. The radial and angular distribution functions indicate that higher calcium concentration in the glass leads to an increase of the rigidity of the phosphate tetrahedral network, which has been explained in terms of the calcium's higher field strength compared to that of sodium. The structural characterization of the melts and glasses obtained from first principles simulations was used to assess and validate a recently developed interatomic shell-model forcefield for phosphate-based materials. For all three compositions, our potential model is in good agreement with the first principles data. In the glass network, the forcefield provides a very good description of the split between the shorter distances of phosphorus to non-bonded oxygen and the longer distances of the phosphorus to bonded oxygen; the phosphorus–phosphorus medium-range distribution; and the coordination environment around the Na and Ca glass modifiers. Moreover, the distribution of the Qn species in the melts and glasses is in excellent agreement with the values extracted from the first principles simulations. In contrast, simulations using standard rigid ion potentials do not provide a satisfactory description of the local short-range structure of phosphate-based glasses and are therefore less suitable to model this class of multicomponent amorphous system

Theory for Bose-Einstein condensation of light in nano-fabricated semiconductor microcavities

We construct a theory for Bose-Einstein condensation of light in nano-fabricated semiconductor microcavities. We model the semiconductor by one conduction and one valence band which consist of electrons and holes that interact via a Coulomb interaction. Moreover, we incorporate screening effects by using a contact interaction with the scattering length for a Yukawa potential and describe in this manner the crossover from exciton gas to electron-hole plasma as we increase the excitation level of the semiconductor. We then show that the dynamics of the light in the microcavities is damped due to the coupling to the semiconductor. Furthermore, we demonstrate that on the electron-hole plasma side of the crossover, which is relevant for the Bose-Einstein condensation of light, this damping can be described by a single dimensionless damping parameter that depends on the external pumping. Hereafter, we propose to probe the superfluidity of light in these nano-fabricated semiconductor microcavities by making use of the differences in the response in the normal or superfluid phase to a sudden rotation of the trap. In particular, we determine frequencies and damping of the scissors modes that are excited in this manner. Moreover, we show that a distinct signature of the dynamical Casimir effect can be observed in the density-density correlations of the excited light fluid

Modelling the effects of salt solutions on the hydration of calcium ions

Classical molecular dynamics simulations of several aqueous alkali halide salt solutions have been used to determine the effect of electrolytes on the structure of water and the hydration properties of calcium ions. Compared with the simulations of Ca2+ ions in pure liquid water, the frequency of water exchange in the first hydration shell of calcium, which is a fundamental process in controlling the reactivity of calcium(II) aqua-ions, is drastically reduced in the presence of other electrolytes in solution. The strong stabilization of the hydration shell of Ca2+ occurs not only when the halide anions are directly coordinated to calcium, but also when the alkali and halide ions are placed at or outside the second coordination shell of Ca2+, suggesting that the reactivity of the first solvation shell of the calcium ion can be influenced by the specific affinity of other ions in solution for the water molecules coordinated to Ca2+. Analysis of the hydrogen-bonded structure of water in the vicinity of the calcium ion shows that the average number of hydrogen bonds per water molecules, which is 1.8 in pure liquid water, decreases as the concentration of alkali–halide salts in solution increases, and that the temporal fluctuations of hydrogen bonds are significantly larger than those obtained for Ca2+ in pure liquid water. This effect has been explained in terms of the dynamics of reorganization of the O–H X (X = F, Cl and Br) hydrogen bond. This work shows the importance of solution composition in determining the hydrogen-bonding network and ligand-exchange dynamics around metal ions, both in solution and at the mineral–water interfaces, which in turn has implications for interactions occurring at the mineral–water interface, ultimately controlling the mobilization of ions in the environment as well as in industrial processes

Long-Ranged Orientational Order in Dipolar Fluids

Recently Groh and Dietrich claimed the thermodynamic state of a dipolar fluid depends on the shape of the fluid's container. For example, a homogeneous fluid in a short fat container would phase separate when transferred to a tall skinny container of identical volume and temperature. Their calculation thus lacks a thermodynamic limit. We show that removal of demagnetizing fields restores the true, shape independent, thermodynamic limit. As a consequence, spontaneously magnetized liquids display inhomogeneous magnetization textures.Comment: 3 pages, LaTex, no figures. Submitted as comment to PRL, May 199

Asymptotic Bethe equations for open boundaries in planar AdS/CFT

We solve, by means of a nested coordinate Bethe ansatz, the open-boundaries scattering theory describing the excitations of a free open string propagating in $AdS_5\times S^5$, carrying large angular momentum $J=J_{56}$, and ending on a maximal giant graviton whose angular momentum is in the same plane. We thus obtain the all-loop Bethe equations describing the spectrum, for $J$ finite but large, of the energies of such strings, or equivalently, on the gauge side of the AdS/CFT correspondence, the anomalous dimensions of certain operators built using the epsilon tensor of SU(N). We also give the Bethe equations for strings ending on a probe D7-brane, corresponding to meson-like operators in an $\mathcal N=2$ gauge theory with fundamental matter.Comment: 30 pages. v2: minor changes and discussion section added, J.Phys.A version

Primary marine aerosol emissions: size resolved eddy covariance measurements with estimates of the sea salt and organic carbon fractions

International audiencePrimary marine aerosol fluxes were measured using eddy covariance (EC), a condensation particle counter (CPC) and an optical particle counter (OPC) with a heated inlet. The later was used to discriminate between sea salt and total aerosol. Measurements were made from the 25 m tower at the research station Mace Head at the Irish west coast, May to September 2002. The aerosol fluxes were dominated by upward fluxes, sea spray from bubble bursting at the ocean surface. The sea salt aerosol number emissions increased two orders of magnitude with declining diameter from 1 to 0.1 ?m where it peaked at values of 105 to 107 particles m?2s?1. The sea salt emissions increased at all sizes in the wind range 4 to 22 ms?1, in consistency with a power function of the wind speed. The sea salt emission data were compared to three recent sub micrometer sea salt source parameterisations. The best agreement was with Mårtensson et al. (2003), which appear to apply from 0.1 to 1.1 ?m diameters in temperate water (12°C) as well as tropical water (25°C). The total aerosol emissions were independent of the wind speed below 10 ms?1, but increased with the wind above 10 ms?1. The aerosol volume emissions were larger for the total aerosol than for the sea salt at all wind speeds, while the sea salt number emissions approached the total number emissions at 15 ms?1. It is speculated that this is caused by organic carbon in the surface water that is depleted at high wind speeds. The data are consistent with an internal aerosol mixture of sea salt, organic carbon and water. Using the aerosol model by Ellison et al. (1999) (a mono-layer of organic carbon surrounding a water-sea-salt brine) we show that the total and sea salt aerosol emissions are consistent. This predict that the organic carbon fraction increase with decreasing diameter from a few % at 1 ?m over 50% at about 0.5 ?m to about 90% at 0.1 ?m, in consistency with simultaneous chemical data by Cavalli et al. (2004). The combined models of Mårtensson et al. (2003) and Ellison et al. (1999) reproduce the observed total aerosol emissions and offer an approach to model the organic sea spray fraction

Novel actions of next-generation taxanes benefit advanced stages of prostate cancer.

PURPOSE: To improve the outcomes of patients with castration-resistant prostate cancer (CRPC), there is an urgent need for more effective therapies and approaches that individualize specific treatments for patients with CRPC. These studies compared the novel taxane cabazitaxel with the previous generation docetaxel, and aimed to determine which tumors are most likely to respond. EXPERIMENTAL DESIGN: Cabazitaxel and docetaxel were compared via in vitro modeling to determine the molecular mechanism, biochemical and cell biologic impact, and cell proliferation, which was further assessed ex vivo in human tumor explants. Isogenic pairs of RB knockdown and control cells were interrogated in vitro and in xenograft tumors for cabazitaxel response. RESULTS: The data herein show that (i) cabazitaxel exerts stronger cytostatic and cytotoxic response compared with docetaxel, especially in CRPC; (ii) cabazitaxel induces aberrant mitosis, leading to pyknotic and multinucleated cells; (iii) taxanes do not act through the androgen receptor (AR); (iv) gene-expression profiling reveals distinct molecular actions for cabazitaxel; and (v) tumors that have progressed to castration resistance via loss of RB show enhanced sensitivity to cabazitaxel. CONCLUSIONS: Cabazitaxel not only induces improved cytostatic and cytotoxic effects, but also affects distinct molecular pathways, compared with docetaxel, which could underlie its efficacy after docetaxel treatment has failed in patients with CRPC. Finally, RB is identified as the first potential biomarker that could define the therapeutic response to taxanes in metastatic CRPC. This would suggest that loss of RB function induces sensitization to taxanes, which could benefit up to 50% of CRPC cases

The Impact of Mixing Modes on Reliability in Longitudinal Studies

Mixed-mode designs are increasingly important in surveys, and large longitudinal studies are progressively moving to or considering such a design. In this context, our knowledge regarding the impact of mixing modes on data quality indicators in longitudinal studies is sparse. This study tries to ameliorate this situation by taking advantage of a quasi-experimental design in a longitudinal survey. Using models that estimate reliability for repeated measures, quasi-simplex models, 33 variables are analyzed by comparing a single-mode CAPI design to a sequential CATI-CAPI design. Results show no differences in reliabilities and stabilities across mixed modes either in the wave when the switch was made or in the subsequent waves. Implications and limitations are discussed. </jats:p

Wintertime Arctic Ocean sea water properties and primary marine aerosol concentrations

Sea spray aerosols are an important part of the climate system through their direct and indirect effects. Due to the diminishing sea ice, the Arctic Ocean is one of the most rapidly changing sea spray aerosol source areas. However, the influence of these changes on primary particle production is not known. &lt;br&gt;&lt;br&gt; In laboratory experiments we examined the influence of Arctic Ocean water temperature, salinity, and oxygen saturation on primary particle concentration characteristics. Sea water temperature was identified as the most important of these parameters. A strong decrease in sea spray aerosol production with increasing water temperature was observed for water temperatures between &amp;minus;1&amp;deg;C and 9&amp;deg;C. Aerosol number concentrations decreased from at least 1400 cm&lt;sup&gt;&amp;minus;3&lt;/sup&gt; to 350 cm&lt;sup&gt;&amp;minus;3&lt;/sup&gt;. In general, the aerosol number size distribution exhibited a robust shape with one mode close to dry diameter &lt;i&gt;D&lt;/i&gt;&lt;sub&gt;p&lt;/sub&gt; 0.2 &amp;mu;m with approximately 45% of particles at smaller sizes. Changes in sea water temperature did not result in pronounced change of the shape of the aerosol size distribution, only in the magnitude of the concentrations. Our experiments indicate that changes in aerosol emissions are most likely linked to changes of the physical properties of sea water at low temperatures. The observed strong dependence of sea spray aerosol concentrations on sea water temperature, with a large fraction of the emitted particles in the typical cloud condensation nuclei size range, provide strong arguments for a more careful consideration of this effect in climate models

Terrace Standard, January, 06, 1999

Transfer of graphene and other two-dimensional materials is still a technical challenge. The 2D-materials are typically patterned after transfer, which leads to a major loss of material. Here, we present laser induced forward transfer of chemical vapor deposition grown graphene layers with well-defined shapes and geometries. The transfer is based on photo-decomposition of a triazene-based transfer layer that produces N2 gas, which propels a graphene layer from the donor to the acceptor substrate. The functionality of the graphene-metal junction was verified by realizing functional bottom contact bottom gate field-effect transistors