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

Locally preferred structure in simple atomic liquids

We propose a method to determine the locally preferred structure of model liquids. This latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a liquid-like environment. The effective energy is the sum of the intra-cluster interaction potential and of an external field that describes the influence of the embedding bulk liquid at a mean-field level. Doing so we minimize the surface effects present in isolated clusters without introducing the full blown geometrical frustration present in bulk condensed phases. We find that the locally preferred structure of the Lennard-Jones liquid is an icosahedron, and that the liquid-like environment only slightly reduces the relative stability of the icosahedral cluster. The influence of the boundary conditions on the nature of the ground-state configuration of Lennard-Jones clusters is also discussed.Comment: RevTeX 4, 17 pages, 6 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

Disentangling density and temperature effects in the viscous slowing down of glassforming liquids

We present a consistent picture of the respective role of density and temperature in the viscous slowing down of glassforming liquids and polymers. Specifically, based in part upon a new analysis of simulation and experimental data on liquid ortho-terphenyl, we conclude that a zeroth-order description of the approach to the glass transition should be formulated in terms of a temperature-driven super-Arrhenius activated behavior rather than a density-driven congestion or jamming phenomenon. The density plays a role at a quantitative level, but its effect on the viscosity and the structural relaxation time can be simply described via a single parameter, an effective interaction energy that is characteristic of the high temperature liquid regime; as a result, density does not affect the ``fragility'' of the glassforming system.Comment: RevTeX4, 8 pages, 8 eps figure

Minimal symplectic atlases of Hermitian symmetric spaces

In this paper we estimate the minimal number of Darboux charts needed to cover a Hermitian symmetric space of compact type M in terms of the degree of their embeddings in CPN. The proof is based on the recent work of Rudyak and Schlenk (Commun Contemp Math 9(6):811–855, 2007) and on the symplectic geometry tool developed by the first author in collaboration with Loi et al. (J Sympl Geom, 2014). As application we compute this number for a large class of Hermitian symmetric spaces of compact type

Vibrational origin of the fast relaxation processes in molecular glass-formers

We study the interaction of the relaxation processes with the density fluctuations by molecular dynamics simulation of a flexible molecule model for o-terphenyl (oTP) in the liquid and supercooled phases. We find evidence, besides the structural relaxation, of a secondary vibrational relaxation whose characteristic time, few ps, is slightly temperature dependent. This i) confirms the result by Monaco et al. [Phys. Rev, E 62, 7595 (2000)] of the vibrational nature of the fast relaxation observed in Brillouin Light Scattering (BLS) experiments in oTP; and ii) poses a caveat on the interpretation of the BLS spectra of molecular systems in terms of a purely center of mass dynamics.Comment: RevTeX, 5 pages, 4 eps figure

Equilibrium and out of equilibrium thermodynamics in supercooled liquids and glasses

We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show that, under the hypothesis that during aging the system explores states associated to equilibrium configurations, it is possible to generalize the proposed equation of state to out-of-equilibrium conditions. The proposed formulation is based on the introduction of one additional parameter which, in the chosen thermodynamic formalism, can be chosen as the local minima where the slowly relaxing out-of-equilibrium liquid is trapped.Comment: 7 pages, 4 eps figure

Workforce Aging in Production Systems: Modeling and Performance Evaluation

AbstractHuman factor is considered as a cost effective alternative to expensive automated solutions, as well as an easily interchangeable high flexible resource. However, for many years the influence of human behavior on production system performance has been underestimated and a lot of unrealistic assumptions have been used to simplify the human component modeling.Nowadays, population aging is acknowledged as a global trend. Among individual factors impacting on workers’ performance, high attention is being paid to the age from scientific community, policy-makers and business leaders.The aim of this paper is to provide some highlights about the main scientific literature findings, regarding aging effects, in a quickly consultable and synthetic form; the elements characterizing human performance could then be included in models and ergonomic evaluation tools.In the initial part of the paper, demographic aspects and their implications on workforce composition are illustrated; successively, a state of the art of human behavior modeling is provided and main findings on age-related performance characteristics are summarized

Equilibrium cluster phases and low-density arrested disordered states: The role of short-range attraction and long-range repulsion

We study a model in which particles interact with short-ranged attractive and long-ranged repulsive interactions, in an attempt to model the equilibrium cluster phase recently discovered in sterically stabilized colloidal systems in the presence of depletion interactions. At low packing fraction particles form stable equilibrium clusters which act as building blocks of a cluster fluid. We study the possibility that cluster fluids generate a low-density disordered arrested phase, a gel, via a glass transition driven by the repulsive interaction. In this model the gel formation is formally described with the same physics of the glass formation.Comment: RevTeX4, 4 pages, 4 eps figure