Search results for "Condensed Matter::Disordered Systems and Neural Networks"
showing 10 items of 107 documents
Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
2001
We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we use the potential proposed by van Beest et al. (BKS) whereas the ab initio simulation is done with a Car-Parrinello method (CPMD). We find that the surfaces generated by BKS have a higher concentration of defects (e.g. concentration of two-membered rings) than those generated with CPMD. In addition also the distribution functions of the angles and of the distances are different for the short rings. Hence we conclude that whereas the BKS potential is able to reproduce correctly the surface on the …
Dynamics of Singlet Oxygen Molecule Trapped in Silica Glass Studied by Luminescence Polarization Anisotropy and Density Functional Theory
2020
The support from M-ERANET project “MyND” is acknowledged. A.A., M.M-S., and L.R. were supported by the Research Council of Lithuania (Grant M-ERA.NET-1/2015). The authors thank A. Pasquarello for providing the structures of the amorphous SiO 2 matrix for our computational work and K. Kajihara (Tokyo Metropolitan University) for valuable advice in PL kinetics measurements.
Dynamics of nanoparticles in a supercooled liquid
2008
The dynamic properties of nanoparticles suspended in a supercooled glass forming liquid are studied by x-ray photon correlation spectroscopy. While at high temperatures the particles undergo Brownian motion the measurements closer to the glass transition indicate hyperdiffusive behavior. In this state the dynamics is independent of the local structural arrangement of nanoparticles, suggesting a cooperative behavior governed by the near-vitreous solvent.
Secondary relaxation in the glass-transition regime of ortho-terphenyl observed by incoherent neutron scattering.
1992
We report on incoherent-neutron-scattering measurements in the supercooled regime of the van der Waals liquid ortho-terphenyl. A secondary localized relaxational process on the picosecond time scale is found. In accordance with mode-coupling theories of the glass transition, the relaxational dynamics around a critical temperature ${\mathit{T}}_{\mathit{c}}$ decomposes into two time regimes.
Isotope effects on the dynamics of a supercooled van der Waals liquid
2000
Deuteron magnetic resonance was used to study three differently isotope-labeled species of the fragile glass-forming liquid ortho-terphenyl. The calorimetric glass transition of the isotope deuterated only at the central phenyl ring is significantly lower than that of the perdeuterated one. It is shown that while the ortho-terphenyl molecule is not as rigid as previously often assumed, its overall reorientation geometry is independent of deuteration. The characteristic jump angles are found to increase with temperature, thus resolving an apparent discrepancy previously noted when comparing typical jump sizes from NMR with other data.
Luminescence of localized states in oxidized and fluorinated silica glass
2019
This work was supported by the Latvian Science Council Grant No lzp-2018/1-0289.
EPR characterization of erbium in glasses and glass ceramics
2020
Electron paramagnetic resonance (EPR) is a well-established spectroscopic technique for electronic structure characterization of rare-earth ion impurities in crystalline and amorphous hosts. EPR spectra of erbium-doped glass matrices and nanocomposites can provide information about local structure variations induced by changes in chemical composition or crystallization processes. Characterization possibilities of Er3+ ions in glasses and glass ceramics including direct EPR measurements, indirect investigations via secondary paramagnetic probes, and optically detected magnetic resonance techniques are considered in this article. ----/ / /---- This is the pre-print of the following article: A…
Size effects in micro- and nanoscale indentation
2006
Abstract The indentation size effect (ISE) has been studied in single crystals, polycrystals and amorphous solids using the Vickers microhardness test. The ISE is clearly present in single crystals but is absent in fine-grained polycrystals. A size-dependent hardness for amorphous solids is observed only in the sub-micrometre surface layer. The behaviour of the ISE in single crystals for micro- and nanoindentation is compared. Estimates of the surface hardness are made by the extrapolation of the experimental hardness–indentation depth curves. The extrapolated hardness in the surface region reaches values corresponding to the theoretical shear strength. The results confirm the multifarious …
Monte Carlo modelling of the polymer glass transition
1993
We are proposing a lattice model with chemical input for the computer modelling of the polymer glass transition. The chemical input information is obtained by a coarse graining procedure applied to a microscopic model with full chemical detail. We use this information on Bisphenol-A-Polycarbonate to predict it's Vogel-Fulcher temperature out of a dynamic Monte Carlo Simulation. The microscopic structure of the lattice model is that of a genuine amorphous material, and the structural relaxation obeys the time temperature superposition.
Role of thermal history on quiescent cold crystallization of PET
2002
8 pags., 9 figs.