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

Kovacs effects in an aging molecular liquid

We study by means of molecular dynamics simulations the aging behavior of a molecular model of ortho-terphenyl. We find evidence of a a non-monotonic evolution of the volume during an isothermal-isobaric equilibration process, a phenomenon known in polymeric systems as Kovacs effect. We characterize this phenomenology in terms of landscape properties, providing evidence that, far from equilibrium, the system explores region of the potential energy landscape distinct from the one explored in thermal equilibrium. We discuss the relevance of our findings for the present understanding of the thermodynamics of the glass state.Comment: RevTeX 4, 4 pages, 5 eps figure

On the Yang-Lee and Langer singularities in the O(n) loop model

We use the method of `coupling to 2d QG' to study the analytic properties of the universal specific free energy of the O(n) loop model in complex magnetic field. We compute the specific free energy on a dynamical lattice using the correspondence with a matrix model. The free energy has a pair of Yang-Lee edges on the high-temperature sheet and a Langer type branch cut on the low-temperature sheet. Our result confirms a conjecture by A. and Al. Zamolodchikov about the decay rate of the metastable vacuum in presence of Liouville gravity and gives strong evidence about the existence of a weakly metastable state and a Langer branch cut in the O(n) loop model on a flat lattice. Our results are compatible with the Fonseca-Zamolodchikov conjecture that the Yang-Lee edge appears as the nearest singularity under the Langer cut.Comment: 38 pages, 16 figure

Sub-sampling a large physical soil archive for additional analyses to support spatial mapping; a pre-registered experiment in the Southern Nations, Nationalities, and Peoples Region (SNNPR) of Ethiopia

The value of physical archives of soil material from field sampling activities has been widely recognized. If we want to use archive material for new destructive analyses to support a task, such as spatial mapping, then an efficient sub-sampling strategy is needed, both to manage analytical costs and to conserve the archive material. In this paper we present an approach to this problem when the objective is spatial mapping by ordinary kriging. Our objective was to subsample the physical archive from the Ethiopia Soil Information System (EthioSIS) survey of the Southern Nations, Nationalities and Peoples Region (SNNPR) for spatial mapping of two variables, concentrations of particular fractions of selenium and iodine in the soil, which had not been measured there. We used data from cognate parts of surrounding regions of Ethiopia to estimate variograms of these properties, and then computed prediction error variances for maps in SNNPR based on proposed subsets of the archive of different size, selected to optimize a spatial coverage criterion (with some close sample pairs included). On this basis a subsample was selected. This is a preregistered experiment in that we have proposed criteria for evaluating the success of our approach, and are publishing that in advance of receiving analytical data on the subsampled material from the laboratories where they are being processed. A subsequent short report will publish the outcome. The use of preregistered trials is widely recommended and used in areas of science including public health, and we believe that it is a sound strategy to promote reproducible research in soil science

A Potential Energy Landscape Study of the Amorphous-Amorphous Transformation in H2_2O

We study the potential energy landscape explored during a compression-decompression cycle for the SPC/E (extended simple point charge) model of water. During the cycle, the system changes from low density amorphous ice (LDA) to high density amorphous ice (HDA). After the cycle, the system does not return to the same region of the landscape, supporting the interesting possibility that more than one significantly different configuration corresponds to LDA. We find that the regions of the landscape explored during this transition have properties remarkably different from those explored in thermal equilibrium in the liquid phase

Finite-Size Effects in a Supercooled Liquid

We study the influence of the system size on various static and dynamic properties of a supercooled binary Lennard-Jones liquid via computer simulations. In this way, we demonstrate that the treatment of systems as small as N=65 particles yields relevant results for the understanding of bulk properties. Especially, we find that a system of N=130 particles behaves basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis

Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model

We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular interactions between the three rigid phenyl rings are described by a set of force constants, including harmonic and anharmonic terms; the interactions among different molecules are described by Lennard-Jones site-site potentials. Self-diffusion properties are discussed in detail together with the temperature and momentum dependencies of the self-intermediate scattering function. The simulation data are compared with existing experimental results and with the main predictions of the Mode Coupling Theory.Comment: 20 pages and 28 postscript figure

Large Scale Cross-Correlations in Internet Traffic

The Internet is a complex network of interconnected routers and the existence of collective behavior such as congestion suggests that the correlations between different connections play a crucial role. It is thus critical to measure and quantify these correlations. We use methods of random matrix theory (RMT) to analyze the cross-correlation matrix C of information flow changes of 650 connections between 26 routers of the French scientific network `Renater'. We find that C has the universal properties of the Gaussian orthogonal ensemble of random matrices: The distribution of eigenvalues--up to a rescaling which exhibits a typical correlation time of the order 10 minutes--and the spacing distribution follow the predictions of RMT. There are some deviations for large eigenvalues which contain network-specific information and which identify genuine correlations between connections. The study of the most correlated connections reveals the existence of `active centers' which are exchanging information with a large number of routers thereby inducing correlations between the corresponding connections. These strong correlations could be a reason for the observed self-similarity in the WWW traffic.Comment: 7 pages, 6 figures, final versio

Interplay Between Time-Temperature-Transformation and the Liquid-Liquid Phase Transition in Water

We study the TIP5P water model proposed by Mahoney and Jorgensen, which is closer to real water than previously-proposed classical pairwise additive potentials. We simulate the model in a wide range of deeply supercooled states and find (i) the existence of a non-monotonic ``nose-shaped'' temperature of maximum density line and a non-reentrant spinodal, (ii) the presence of a low temperature phase transition, (iii) the free evolution of bulk water to ice, and (iv) the time-temperature-transformation curves at different densities.Comment: RevTeX4, 4 pages, 4 eps figure