Structural properties of erbium-activated silica-titania glasses: modeling by molecular dynamics method

Here, we use molecular dynamics simulation to reconstruct a silica-titania glass with a Ti/Si atomic ratio of 8.5% activated by 0.7 at% of erbium. These quantities are chosen because they give both refractive index and optically ions concentration suitable for applications. We use a modified Born-Mayer-Huggins potential taking into account a three- body interaction. The distribution of TiO4 and SiO4 units as well as the bridging to non-bridging oxygen ratios are evaluated. The local environment of rare-earth ions is also analyzed. In particular, the clustering of erbium is discussed. From the simulated structure, the crystal-field strength is computed and discussed according to the Er3+ local environment. Finally, results are compared with information obtained by Raman and photoluminescence spectra

Clustering of rare earth in glasses, aluminum effect: experiments and modeling

Luminescent spectra of Eu3+-doped sol-gel glasses have been analyzed during the densification process and compared according to the presence or not of aluminum as a codoping ion. A transition temperature from hydrated to dehydroxyled environments has been found different for doped and codoped samples. However, only slight modifications have been displayed from luminescence measurements beyond this transition. To support the experimental analysis, molecular dynamics simulations have been performed to model the doped and codoped glass structures. Despite no evidence of rare earth clustering reduction due to aluminum has been found, the modeled structures have shown that the luminescent ions are mainly located in aluminum-rich domains. The synthesis of both experimental and numerical analyses has lead us to interpret the aluminum effect as responsible for differences in structure of the luminescent sites rather than for an effective dispersion of the rare earth ions. (C) 2004 Elsevier B.V. All rights reserved

Application of molecular dynamics techniques and luminescent probes to the study of glass structure: the SiO2–GeO2 case

In this paper, we report on the results obtained from molecular dynamic simulation of a Eu3+-doped germanosilicate glass. This simulation provides further information on the structure. In particular it reveals a homogeneous distribution of SiO4 and GeO4 units, a decrease of defects compared to SiO2 and GeO2 glasses, and a trend to clustering of the doping ions. Using the modified crystal-field theory, the luminescence spectroscopic properties have been computed and comparison with experimental data has allowed a correlation of the spectral features with two main types of local environment depending on the coordination number and on the medium-range arrangement around the doping ions

Pressure effect on the structure and the luminescence of rare-earth ions doped glasses: an investigation by molecular dynamics simulation

Molecular dynamics simulation has been used to study the effect of hydrostatic pressure on the structural and spectroscopic properties of Eu3+-doped Na2O·2SiO2 glass. The short- and medium-range order has been investigated. The evolution of angular and radial distribution has shown the dependence of the structure with pressure. It was found that pressure induces an increase of the coordination number of the Eu3+ ion and a shortening in the Eu–O bond distance. The pressure effects on the crystal-field parameters and on the luminescent spectra are computed and discussed in comparison with experimental data

A non trivial extension of the two-dimensional Ising model: the d-dimensional "molecular" model

A recently proposed molecular model is discussed as a non-trivial extension of the Ising model. For d=2 the two models are shown to be equivalent, while for d>2 the molecular model describes a peculiar second order transition from an isotropic high temperature phase to a low-dimensional anisotropic low temperature state. The general mean field analysis is compared with the results achieved by a variational Migdal-Kadanoff real space renormalization group method and by standard Monte Carlo sampling for d=3. By finite size scaling the critical exponent has been found to be 0.44\pm 0.02 thus establishing that the molecular model does not belong to the universality class of the Ising model for d>2.Comment: 25 pages, 5 figure

Functional screening of Alzheimer risk loci identifies PTK2B as an in vivo modulator and early marker of Tau pathology

A recent genome-wide association meta-analysis for Alzheimer's disease (AD) identified 19 risk loci (in addition to APOE) in which the functional genes are unknown. Using Drosophila, we screened 296 constructs targeting orthologs of 54 candidate risk genes within these loci for their ability to modify Tau neurotoxicity by quantifying the size of >6000 eyes. Besides Drosophila Amph (ortholog of BIN1), which we previously implicated in Tau pathology, we identified p130CAS (CASS4), Eph (EPHA1), Fak (PTK2B) and Rab3-GEF (MADD) as Tau toxicity modulators. Of these, the focal adhesion kinase Fak behaved as a strong Tau toxicity suppressor in both the eye and an independent focal adhesion-related wing blister assay. Accordingly, the human Tau and PTK2B proteins biochemically interacted in vitro and PTK2B co-localized with hyperphosphorylated and oligomeric Tau in progressive pathological stages in the brains of AD patients and transgenic Tau mice. These data indicate that PTK2B acts as an early marker and in vivo modulator of Tau toxicity