Molecular dynamics simulation of La2O3-Na2O-SiO2 glasses. II. The clustering of La cations

Clustering of high-field strength rare-earth ions in silicate glasses has been experimentally observed for a wide range of concentrations. Clustering has also been observed by molecular dynamics (MD) computer simulations over a range 1-10 mol% in soda silicate glasses. Although there have been numerous experimental studies, atomic-level details of the mechanisms that lead to clustering remain unclear. Coupling experiment with MD simulations is essential to uncovering the factors that lead to clustering. In this work, MD computer simulations are used to verify that clustering found in previous MD simulations is not an artifact of the simulation method. This work also provides clues as to the mechanism of atomic-level clustering.     

The structural transformation and properties of spin-on poly(silsesquioxane) films by thermal curing

In this study, the structural transformation and properties of five commercially available poly(silsesquioxanes) by thermal curing were investigated, including poly(hydrogen silsesquioxanes) (HSQ and T12), and poly(methylsilsesquioxanes) (MSQ, T7 and T9). These materials with a different cage/network ratio and side groups (Si-H and Si-CH₃). The FTIR spectra show that the poly(silsesquioxane) films have different contents of the Si-O-Si cage and network structures, which significantly affects the refractive index and dielectric constant. The shifting of the Si-O-Si network band in the FTIR spectra can be correlated with their molecular structures. The refractive indices and dielectric constants of the studied poly(silsesquioxane) films increase with increasing the Si-O-Si network content. The retention of the Si-H or Si-CH₃ side group suggests the existence of the cage structures in the poly(silsesquioxane) films. The Si-O-Si cage structure results in a larger free volume than the Si-O-Si network structure in the poly(silsesquioxane) films and thus reduces the refractive index and dielectric constant. It is supported by the porosity result. The order of the refractive index in the studied poly(silsesquioxanes) films is T12>HSQ for the Si-H side group and T7>T9>MSQ with the Si-CH₃ side group, which can be correlated with the Si-O-Si network content. The poly(silsesquioxane) film with the Si-CH₃ side group has a lower refractive index than the Si-H side group at the same Si-O-Si network content, which is probably due to the steric hindrance effect of the CH₃ group.     

Nanoindentation investigation of amorphous hydrogenated carbon thin films deposited by ECR-MPCVD

Nanomechanical properties of amorphous hydrogenated carbon thin films are performed by nanoindentation technique. The amorphous hydrogenated carbon films are produced on silicon substrate by electron cyclotron resonance microwave plasma chemical vapor deposition (ECR-MPCVD). The effect of negative bias voltage on amorphous hydrogenated carbon films is examined by Raman spectroscopy and the results showed that the intensity ratio of D-peak to G-peak (I_D/I_G) of amorphous hydrogenated carbon films at various bias voltages, increased as the bias voltage increased. The results also showed that Young’s modulus and hardness also increased as the bias voltage increased. In addition, Young’s modulus and hardness both decreased as the indentation depth increased.     

Structure and non-linear optical performance of TeO2-Nb2O5-ZnO glasses

The non-linear optical performance and structure of TeO₂-Nb₂O₅-ZnO glasses was investigated as a function of ZnO content. The third-order non-linear optical susceptibility (χ⁽³⁾) as measured by a Degenerate Four Wave Mixing (DFWM) method, initially increased with increasing ZnO content to about 8.2 × 10⁻¹³ esu for a glass containing 2.5 wt% ZnO, and then decreased to 5.9 × 10⁻¹³ esu as the ZnO content increased to 10 wt%. There was no noticeable change as the ZnO content increased from 10 to 15 wt%. The non-linear optical response time, which caused electron cloud deformation, was from 450 to 500 fs. The structure of these glasses as analyzed by Raman spectroscopy and FT-IR spectra, was affected by the addition of ZnO up to 5 wt%, when, it is believed, the Zn²⁺ ions occupied the interstitial positions in the glass network by replacing the Nb⁵⁺ ions. The replaced Nb⁵⁺ ions occupied the network forming positions as the Te⁴⁺ ions. Increasing ZnO > 5 wt% did not have any further effect on the glass structure.     

PEG200改性SiO_2溶胶制备光学增透膜的研究

采用ＴＥＭ、ＳＤＰ 等分析手段对ＰＥＧ２００ 改性的ＳｉＯ２ 溶胶制备参数与光学增透膜的性质进行了研究。结果表明：ＰＥＧ２００ 改性后的ＳｉＯ２ 溶胶簇团粒度分布与交联状况发生显著变化,形成不同的网络结构特征,由此影响膜层的光学增透性能。     

Boron-doped a-SiOx:H films prepared by photo-CVD technique

The optoelectronic and structural properties of p-type a-SiO_x:H films have been studied. The deposition parameters e.g. chamber pressure and diborane to silane ratio are optimized to get a film with dark conductivity (σ_d) 7.9×10⁻⁶ S cm⁻¹ and photoconductivity 9.3×10⁻⁶ S cm⁻¹ for an optical gap (E₀₄) of 1.94 eV. The decrease of optical gap accompanied by the increase of conductivity is due to less oxygen incorporation in the film, which is substantiated by the decrease of the intensity of SiO absorption spectra. The properties are very much effected by the chamber pressure and diborane to silane ratio.     

Improved synthesis of polyfluorinated l-lysine for 19F NMR-based screening

Polyfluorinated N-α-Fmoc-200q7/11030_2008_9097_Article_IEq1.gif" alt="$${\epsilon}$$" align="middle" border="0">-Boc-l-lysine represents the best-in-class among a set of polyfluorinated amino acids (PFAs) which are useful tools for ¹⁹F NMR-Based Screening. In this communication, optimized reaction conditions that allowed for the multi-gram preparation of this unnatural amino acid are reported.200q7/MediaObjects/11030_2008_9097_Figa_HTML.gif" alt="MediaObjects/11030_2008_9097_Figa_HTML.gif" align="middle">     

Further study on the influence of thermal treatments on the glow curve structure in LiF:Mg,Cu,P (GR-200A)

The influence of various annealing treatments with heating temperatures (T_A) from 240 to 700 °C, with re-annealing at 240 °C, and with a combined re-annealing procedure of 20 min at 270 °C followed by 10 min at 240 °C on LiF:Mg,Cu,P (GR-200A) was investigated. As the T_A increased, the intensity decreased rapidly to almost no signal at 340–380 °C then increased clearly and achieved a maximum at 540 °C. The position of the maximum intensity of the glow curve shifted basically in the direction of higher temperatures with an increase at T_A and achieved a maximum of 279 °C when annealed at 460 °C. The re-annealing influenced both the intensity and the glow curve structure at certain degree. The effect of re-annealing on the glow curve depended markedly on the T_A. With re-annealing at 240 °C, the intensity decreased as T_A increased up to 360 °C then increased and achieved a maximum at 540 °C. The intensity could be restored fully when annealed at above 500 °C, however, the glow curve couldn't be restored fully. With a combined annealing, the shape of glow curve of a sample annealed at above 540 °C or below 320 °C was similar to that of the standard glow curve of LiF:Mg,Cu,P and the intensity and glow curve could be restored completely when annealed in the range 620–660 °C. It seems that the main roles of the re-annealing at 240 °C are to restore partially the intensity of peak 4 and peak shape for LiF:Mg,Cu,P when annealed at above 260 °C, and restore fully the total TL intensity of LiF:Mg,Cu,P when annealed at above 500 °C and the main roles of the combined re-annealing are to reduce the intensity of peak 5 and the total TL intensity, increase the intensity of peak 4 and restore the glow curve shape.     

A critical reappraisal of recent communications on the hydrodynamic characterization of silica (aerosil) hydrosols

Different results from recent communications on the hydrodynamic characterization of ultrasonicated silica (®Aerosil) hydrosols led to a critical reappraisal of the data.It can be concluded that the degree of dispersion achievable in pyrogenic (Aerosil) hydrosols by ultrasonication is highly sensitive to the detailed parameters of the dispersion process. Characterization in terms ofabsolute numbers of a limiting particle morphology, corresponding to minima of aggregate size, porosity and number of primary particles in the aggregate is not possible.The most straightforward approach for hydrodynamic characterization seems to be a combination of sedimentation and diffusion data.Other approaches using a combination of sedimentation and viscosity data underestimate the particle dimensions. Moreover, they are quite arbitrary since the final result depends upon the proper choice between several equations for fitting the viscosity concentration dependence; the most rigorous approach seems to be an extended Einstein equation which has recently been adapted to particle aggregates.