126 research outputs found
Anomalous thresholds and edge singularities in Electrical Impedance Tomography
Studies of models of current flow behaviour in Electrical Impedance
Tomography (EIT) have shown that the current density distribution varies
extremely rapidly near the edge of the electrodes used in the technique. This
behaviour imposes severe restrictions on the numerical techniques used in image
reconstruction algorithms. In this paper we have considered a simple two
dimensional case and we have shown how the theory of end point/pinch
singularities which was developed for studying the anomalous thresholds
encountered in elementary particle physics can be used to give a complete
description of the analytic structure of the current density near to the edge
of the electrodes. As a byproduct of this study it was possible to give a
complete description of the Riemann sheet manifold of the eigenfunctions of the
logarithmic kernel. These methods can be readily extended to other weakly
singular kernels.Comment: Correction of a misprint which occurred in the unnumbered formula
preceding Eq. (14), LaTeX file as an uuencoded file, 40 pages with 12
figures, uses epsf.st
First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
We use {\it ab initio} molecular dynamics simulations to study a sample of
liquid silica containing 3.84 wt.% HO.We find that, for temperatures of
3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the
silica network is partially broken and static and dynamical properties of the
silica network change considerably upon the addition of water.Water molecules
or free O-H groups occur only at the highest temperature but are not stable and
disintegrate rapidly.Structural properties of this system are compared to those
of pure silica and sodium tetrasilicate melts at equivalent temperatures. These
comparisons confirm the picture of a partially broken tetrahedral network in
the hydrous liquid and suggest that the structure of the matrix is as much
changed by the addition of water than it is by the addition of the same amount
(in mole %) of sodium oxide. On larger length scales, correlations are
qualitatively similar but seem to be more pronounced in the hydrous silica
liquid. Finally, we study the diffusion mechanisms of the hydrogen atoms in the
melt. It turns out that HOSi triclusters and SiO dangling bonds play a
decisive role as intermediate states for the hydrogen diffusion.Comment: 25 pages, 18 figures. submitte
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
A fitting scheme is proposed to obtain effective potentials from
Car-Parrinello molecular dynamics (CPMD) simulations. It is used to
parameterize a new pair potential for silica. MD simulations with this new
potential are done to determine structural and dynamic properties and to
compare these properties to those obtained from CPMD and a MD simulation using
the so-called BKS potential. The new potential reproduces accurately the liquid
structure generated by the CPMD trajectories, the experimental activation
energies for the self-diffusion constants and the experimental density of
amorphous silica. Also lattice parameters and elastic constants of alpha-quartz
are well-reproduced, showing the transferability of the new potential.Comment: 6 pages, 5 figure
New method to characterize a machining system: application in turning
Many studies simulates the machining process by using a single degree of
freedom spring-mass sytem to model the tool stiffness, or the workpiece
stiffness, or the unit tool-workpiece stiffness in modelings 2D. Others impose
the tool action, or use more or less complex modelings of the efforts applied
by the tool taking account the tool geometry. Thus, all these models remain
two-dimensional or sometimes partially three-dimensional. This paper aims at
developing an experimental method allowing to determine accurately the real
three-dimensional behaviour of a machining system (machine tool, cutting tool,
tool-holder and associated system of force metrology six-component
dynamometer). In the work-space model of machining, a new experimental
procedure is implemented to determine the machining system elastic behaviour.
An experimental study of machining system is presented. We propose a machining
system static characterization. A decomposition in two distinct blocks of the
system "Workpiece-Tool-Machine" is realized. The block Tool and the block
Workpiece are studied and characterized separately by matrix stiffness and
displacement (three translations and three rotations). The Castigliano's theory
allows us to calculate the total stiffness matrix and the total displacement
matrix. A stiffness center point and a plan of tool tip static displacement are
presented in agreement with the turning machining dynamic model and especially
during the self induced vibration. These results are necessary to have a good
three-dimensional machining system dynamic characterization
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
A Molecular Dynamics (MD) study of static and dynamic properties of molten
and glassy germanium dioxide is presented. The interactions between the atoms
are modelled by the classical pair potential proposed by Oeffner and Elliott
(OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare
our results to experiments and previous simulations. In addition, an ab initio
method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to
check the accuracy of the structural properties, as obtained by the classical
MD simulations with the OE potential. As in a similar study for SiO2, the
structure predicted by CPMD is only slightly softer than that resulting from
the classical MD. In contrast to earlier simulations, both the static structure
and dynamic properties are in very good agreement with pertinent experimental
data. MD simulations with the OE potential are also used to study the
relaxation dynamics. As previously found for SiO2, for high temperatures the
dynamics of molten GeO2 is compatible with a description in terms of mode
coupling theory.Comment: 27 pages, 16 figure
Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective
This article reviews the present state of Quantitative Structure-Property
Relationships (QSPR) in glass design and gives an outlook into future developments.
First an overview is given of the statistical methodology, with particular emphasis
to the integration of QSPR with molecular dynamics simulations to derive informative
structural descriptors. Then, the potentiality of this approach as a tool for
interpretative and predictive purposes is highlighted by a number of recent inspiring
applications
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