Search results for "amorphous silica"
showing 10 items of 23 documents
Photoluminescence of Point Defects in Silicon Dioxide by Femtosecond Laser Exposure
2021
The nature of the radiation-induced point defects in amorphous silica is investigated through online photoluminescence (PL) under high intensity ultrashort laser pulses. Using 1030 nm femtosecond laser pulses with a repetition rate of 1 kHz, it is possible to study the induced color centers through their PL signatures monitored during the laser exposure. Their generation is driven by the nonlinear absorption of the light related to the high pulse peak powers provided by femtosecond laser, allowing to probe the optical properties of the laser exposed region. The experiment is conducted as a function of the laser pulse power in samples with different OH contents. The results highlight the dif…
Layered-Expanded Mesostructured Silicas: Generalized Synthesis and Functionalization
2018
Mesostructured layered silicas have been prepared through a surfactant-assisted procedure using neutral alkylamines as templates and starting from atrane complexes as hydrolytic inorganic precursors. By adjusting the synthetic parameters, this kinetically controlled reproducible one-pot method allows for obtaining both pure and functionalized (inorganic or organically) lamellar silica frameworks. These are easily deconstructed and built up again, which provides a simple way for expanding the interlamellar space. The materials present high dispersibility, which results in stable colloidal suspensions.
The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
2014
International audience; The structural organization of water at a model of amorphous silica-liquid water interface is investigated by ab initio molecular dynamics (AIMD) simulations at room temperature. The amorphous surface is constructed with isolated, H-bonded vicinal and geminal silanols. In the absence of water, the silanols have orientations that depend on the local surface topology (i.e. presence of concave and convex zones). However, in the presence of liquid water, only the strong inter-silanol H-bonds are maintained, whereas the weaker ones are replaced by H-bonds formed with interfacial water molecules. All silanols are found to act as H- bond donors to water. The vicinal silanol…
ChemInform Abstract: Specific Heat of Amorphous Silica within the Harmonic Approximation.
2010
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential), the velocity autocorrelation function and hence an effective density of states g(ν). We find that the harmonic approximation is valid for temperatures below 300 K but starts to break down at higher temperatures. We show that, to obtain a reliable description of the low-frequency part of g(ν), i.e., where the boson peak is observed, it is essential to use large systems for the simulations and small cooling rates to quench the samples. We find that the calcul…
Specific Heat of Amorphous Silica within the Harmonic Approximation
1999
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential), the velocity autocorrelation function and hence an effective density of states g(ν). We find that the harmonic approximation is valid for temperatures below 300 K but starts to break down at higher temperatures. We show that, to obtain a reliable description of the low-frequency part of g(ν), i.e., where the boson peak is observed, it is essential to use large systems for the simulations and small cooling rates to quench the samples. We find that the calcul…
Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica
2002
We show to what extent molecular dynamics simulations (MD) can explore struc-tural and dynamic properties of atomic systems whereby the system under consideration is amorphous silica (SiO2). Two studies are presented: (i) a large scale simulation of the dynam-ics of a SiO2 melt and (ii) the investigation of free silica surfaces where a mixture of a classical MD and a Car-Parrinello molecular dynamics is used.
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
2019
Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but their description and understanding at the molecular level are experimentally difficult. Therefore, theoretical quantum chemical methods and descriptors, combined with experimental input, are a very appropriate set up to tackle this topic. In this study, the acidity of silanol groups of amorphous silica in hydrated conditions is investigated. Special attention has been drawn to the chemical shift, but also Bader charges, and vibrational frequencies with their intensities. The known bimodal acidity behavior was recovered and rationaliz…
Variability of the Si-O-Si angle in amorphous-SiO2 probed by electron paramagnetic resonance and Raman spectroscopy
2009
We report an experimental investigation by electron paramagnetic resonance (EPR) and Raman spectroscopy on a variety of amorphous silicon dioxide materials. Our study by EPR have permitted us to point out that the splitting of the primary hyperfine doublet of the Eγ′ center shows a relevant sample-to-sample variability, changing from ∼41.8 to ∼42.6 mT in the set of materials we considered. The parallel study by Raman spectroscopy has enabled us to state that this variability is attributable to the different Si-O-Si angle characterizing the matrices of the different materials. © 2009 Elsevier B.V. All rights reserved.
NanoSIMS: insights into the organization of the proteinaceous scaffold within Hexactinellid sponge spicules.
2010
The giant basal spicules (GBS) from Monorhaphis chuni (Porifera [sponges], Hexactinellida) represent the largest biosilica structures on Earth and can reach lengths of 300 cm (diameter of 1.1 cm). The amorphous silica of the inorganic matrix is formed enzymatically by silicatein. During this process, the enzyme remains trapped inside the lamellar-organized spicules. In order to localize the organic silicatein scaffold, the inside of a lamella has been analyzed by nano-secondary ion mass spectrometry (NanoSIMS). It is shown that the GBSs are composed of around 245 concentrically arranged individual siliceous lamellae. These surround an internal siliceous axial cylinder. The lamellae adjacent…
Amorphous Silica at Surfaces and Interfaces: Simulation Studies
2003
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car—Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underlies the classical simulation. By means of a pure classical MD, the interface between amorphous and crystalline SiO2 is investigated, and as a third example the structure of a silica melt between walls is studied in equilibrium and under shear. We show that in the latter three examples important structu…