180 research outputs found
Orientational and induced contributions to the depolarized Rayleigh spectra of liquid and supercooled ortho-terphenyl
The depolarized light scattering spectra of the glass forming liquid
ortho-terphenyl have been calculated in the low frequency region using
molecular dynamics simulation. Realistic system's configurations are produced
by using a recent flexible molecular model and combined with two limiting
polarizability schemes, both of them using the dipole-induced-dipole
contributions at first and second order. The calculated Raman spectral shape
are in good agreement with the experimental results in a large temperature
range. The analysis of the different contributions to the Raman spectra
emphasizes that the orientational and the collision-induced (translational)
terms lie on the same time-scale and are of comparable intensity. Moreover, the
cross terms are always found to be an important contribution to the scattering
intensity.Comment: RevTeX4, 7 pages, 8 eps figure
Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl
Using a realistic flexible molecule model of the fragile glass former
orthoterphenyl, we calculate via molecular dynamics simulation the collective
dynamic structure factor, recently measured in this system by Inelastic X-ray
Scattering. The comparison of the simulated and measured dynamic structure
factor, and the study of its properties in an extended momentum, frequency and
temperature range allows: i) to conclude that the utilized molecular model
gives rise to a dynamic structure factor in agreement with the experimental
data, for those thermodynamic states and momentum values where the latter are
available; ii) to confirm the existence of a slope discontinuity on the
T-dependence of the sound velocity that, at finite Q, takes place at a
temperature T_x higher than the calorimetric glass transition temperature T_g;
iii) to find that the values of T_x is Q-dependent and that its vanishing Q
limit is consistent with T_g. The latter finding is interpreted within the
framework of the current description of the dynamics of supercooled liquids in
terms of exploration of the potential energy landscape.Comment: RevTex, 9 pages, 10 eps figure
Adaptive refinement in advection–diffusion problems by anomaly detection: A numerical study
We consider advection–diffusion–reaction problems, where the advective or the reactive term is dominating with respect to the diffusive term. The solutions of these problems are character-ized by the so-called layers, which represent localized regions where the gradients of the solutions are rather large or are subjected to abrupt changes. In order to improve the accuracy of the computed solution, it is fundamental to locally increase the number of degrees of freedom by limiting the computational costs. Thus, adaptive refinement, by a posteriori error estimators, is employed. The error estimators are then processed by an anomaly detection algorithm in order to identify those regions of the computational domain that should be marked and, hence, refined. The anomaly detection task is performed in an unsupervised fashion and the proposed strategy is tested on typical benchmarks. The present work shows a numerical study that highlights promising results obtained by bridging together standard techniques, i.e., the error estimators, and approaches typical of machine learning and artificial intelligence, such as the anomaly detection task
General features of the energy landscape in Lennard-Jones like model liquids
Features of the energy landscape sampled by supercooled liquids are
numerically analyzed for several Lennard-Jones like model systems. The
properties of quasisaddles (minima of the square gradient of potential energy
W=|grad V|^2), are shown to have a direct relationship with the dynamical
behavior, confirming that the quasisaddle order extrapolates to zero at the
mode-coupling temperature T_MCT. The same result is obtained either analyzing
all the minima of W or the saddles (absolute minima of W), supporting the
conjectured similarity between quasisaddles and saddles, as far as the
temperature dependence of the properties influencing the slow dynamics is
concerned. We find evidence of universality in the shape of the landscape:
plots for different systems superimpose into master curves, once energies and
temperatures are scaled by T_MCT. This allows to establish a quantitative
relationship between T_MCT and potential energy barriers for LJ-like systems,
and suggests a possible generalization to different model liquids.Comment: 8 pages, 5 figure
Isogeometric Analysis in advection-diffusion problems: tension splines approximation
We present a novel approach, within the new paradigm of isogeometric analysis
introduced by Hughes et al., to deal with advection dominated
advection-diffusion problems. The key ingredient is the use of Galerkin approximating
spaces of functions with high smoothness, as in IgA based on
classical B-splines, but particularly well suited to describe sharp layers involving
very strong gradients
Relaxation processes in harmonic glasses?
A relaxation process, with the associated phenomenology of sound attenuation
and sound velocity dispersion, is found in a simulated harmonic Lennard-Jones
glass. We propose to identify this process with the so called microscopic (or
instantaneous) relaxation process observed in real glasses and supercooled
liquids. A model based on the memory function approach accounts for the
observation, and allows to relate to each others: 1) the characteristic time
and strength of this process, 2) the low frequency limit of the dynamic
structure factor of the glass, and 3) the high frequency sound attenuation
coefficient, with its observed quadratic dependence on the momentum transfer.Comment: 11 pages, 3 figure
Construction of planar quintic Pythagorean-hodograph curves by control-polygon constraints
In the construction and analysis of a planar Pythagorean–hodograph (PH) quintic curve r(t), t∈[0,1] using the complex representation, it is convenient to invoke a translation/rotation/scaling transformation so r(t) is in canonical form with r(0)=0, r(1)=1 and possesses just two complex degrees of freedom. By choosing two of the five control–polygon legs of a quintic PH curve as these free complex parameters, the remaining three control–polygon legs can be expressed in terms of them and the roots of a quadratic or quartic equation. Consequently, depending on the chosen two control–polygon legs, there exist either two or four distinct quintic PH curves that are consistent with them. A comprehensive analysis of all possible pairs of chosen control polygon legs is developed, and examples are provided to illustrate this control–polygon paradigm for the construction of planar quintic PH curves
Translation-Rotation Coupling in Transient Grating Experiments : Theoretical and Experimental Evidences
The results of a Transient Grating experiment in a supercooled molecular
liquid of anisotropic molecules and its theoretical interpretation are
presented. These results show the existence of two distinct dynamical
contributions in the response function of this experiment, density and
orientation dynamics. These dynamics can be experimentally disentangled by
varying the polarisation of the probe and diffracted beams and they have been
identified and measured in a Heterodyne Detected experiment performed on
m-toluidine. The results of the theory show a good qualitative agreement with
the measurements at all temperatures.Comment: PDF format, 14 pages including 4 figures, accepted for publication in
EPL. minor modification
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