Search results for "amorphous"
showing 10 items of 790 documents
Structural and conformational dynamics of supercooled polymer melts: Insights from first-principles theory and simulations
2007
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find semiquantitative agreement between simulation and theory, except for processes that occur on intermediate length scales between the compressibility plateau and the amorphous halo of the static structure factor. Our results suggest that the onset of slow relaxation in a glass-forming melt can be described in terms of monomer-caging supplemented by chain connectivity. Furthermore, a unified atomistic description of glassy arrest and of conformational fluctuations that (as…
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…
Structure development in poly(ethylene terephthalate) quenched from the melt at high cooling rates: X-ray scattering and microhardness study
2000
The structure and microhardness of poly(ethylene terephthalate) (PET) cooled from the melt, using a wide range of cooling rates, was studied. PET thin films rapidly cooled from the melt (cooling rates larger than 5°C/s) show a continuous variation of structure and properties depending on cooling rate. Results highlight differences in the micro-mechanical properties of the glass suggesting the occurrence of amorphous structures with different degrees of internal chain ordering. The comparative X-ray scattering study of two glassy PET samples (7500 and 17°C/s) reveals the occurrence of frozen-in electron density states giving rise to an excess of scattering for the amorphous sample solidified…
First-principles study of the amorphous In3SbTe2phase change compound
2013
Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In${}_{3}$SbTe${}_{2}$ by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448--5.75 g/cm${}^{3}$ that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In${}_{3}$SbTe${}_{2}$, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those pres…
Intermolecular potential and rovibrational states of the H2O–D2 complex
2012
International audience; A five-dimensional intermolecular potential for H2O-D-2 was obtained from the full nine-dimensional ab initio potential surface of Valiron et al. [P. Valiron, M. Wernli, A. Faure, L. Wiesenfeld, C. Rist, S. Kedzuch, J. Noga, J. Chem. Phys. 129 (2008) 134306] by averaging over the ground state vibrational wave functions of H2O and D-2. On this five-dimensional potential with a well depth D-e of 232.12 cm (1) we calculated the bound rovibrational levels of H2O-D-2 for total angular momentum J = 0-3. The method used to compute the rovibrational levels is similar to a scattering approach-it involves a basis of coupled free rotor wave functions for the hindered internal r…
Heat shrinkable behavior, physico-mechanical and structure properties of electron beam cross-linked blends of high-density polyethylene with acryloni…
2016
Abstract In this study, heat-shrinkable composites of electron beam irradiated high-density polyethylene (HDPE) composites with acrylonitrile-butadiene rubber (NBR) were investigated. HDPE/NBR blends at a ratio of components 100/0, 90/10, 80/20, 50/50 and 20/80 wt% were prepared using a two-roll mill. The compression molded films were irradiated high-energy (5 MeV) accelerated electrons up to irradiation absorbed doses of 100–300 kGy. The effect of electron beam induced cross-linking was evaluated by the changes of mechanical properties, gel content and by the differences of thermal properties, detected by differential scanning calorimetry. The thermo-shrinkage forces were determined as the…
Chalcogen adsorption and surface magnetism
2000
Abstract Investigations concerning the electronic and magnetic properties of oxygen and sulfur adsorbed on magnetized surfaces were carried out by means of angle and spin resolving photoelectron spectroscopy. Iron(110), a polycrystalline iron alloy, and an amorphous metallic glass (Fe 79 B 16 Si 5 ) served as ferromagnetic substrates. Exchange splittings of the O 2p and S 3p derived levels could be detected, demonstrating a magnetic coupling between the chemisorbate and iron. This observation presents a prerequisite for an induced magnetic moment within the adsorbate overlayer. For sulfur an adsorbate-induced structure only in the minority spin channel near the Fermi level was observed whic…
Orbital mapping of carbon thin films by XANES-spectromicroscopy
2000
Abstract A laterally resolved micro-XANES study (X-ray absorption near edge structure) of amorphous carbon, hydrogen terminated CVD-diamond (100) and highly oriented pyrolytic graphite (HOPG) is presented. The results were obtained by means of a photoemission electron microscope. Using this technique the well-known spectral features of carbon in its different chemical states (sp 2 , sp 3 ) could be recorded. The sp 2 /sp 3 content of the films was extracted from the spectra. Images, taken at X-ray energies corresponding to maxima (π*, C–H*) of the unoccupied density of states in these spectra, map the lateral distribution of the different orbitals at the sample surface. This study revealed …
centers induced by γ irradiation in sol–gel synthesized oxygen deficient amorphous silicon dioxide
2007
The effects of room temperature γ-ray irradiation up to a dose of ∼1300 kGy are investigated by Electron paramagnetic resonance (EPR) measurements in amorphous silicon dioxide (a-SiO2) produced by a sol-gel synthesis method that introduces O{triple bond, long}Si{single bond}Si{triple bond, long}O oxygen deficiency. We have found that exposure to radiation generates the Eγ′ center with the same spectral features found in high purity commercial a-SiO2. The maximum concentration of defects induced in this sol-gel material indicates that its resistance to radiation is comparable to that of synthetic fused a-SiO2. The concentration of Eγ′ center increases with irradiation, featuring a sublinear …
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.