Some Finite Size Effects in Simulations of Glass Dynamics

We present the results of a molecular dynamics computer simulation in which we investigate the dynamics of silica. By considering different system sizes, we show that in simulations of the dynamics of this strong glass former surprisingly large finite size effects are present. In particular we demonstrate that the relaxation times of the incoherent intermediate scattering function and the time dependence of the mean squared displacement are affected by such finite size effects. By compressing the system to high densities, we transform it to a fragile glass former and find that for that system these types of finite size effects are much weaker.Comment: 12 pages of RevTex, 4 postscript figures available from W. Ko

Two-Gaussian excitations model for the glass transition

We develop a modified "two-state" model with Gaussian widths for the site energies of both ground and excited states, consistent with expectations for a disordered system. The thermodynamic properties of the system are analyzed in configuration space and found to bridge the gap between simple two state models ("logarithmic" model in configuration space) and the random energy model ("Gaussian" model in configuration space). The Kauzmann singularity given by the random energy model remains for very fragile liquids but is suppressed or eliminated for stronger liquids. The sharp form of constant volume heat capacity found by recent simulations for binary mixed Lennard Jones and soft sphere systems is reproduced by the model, as is the excess entropy and heat capacity of a variety of laboratory systems, strong and fragile. The ideal glass in all cases has a narrow Gaussian, almost invariant among molecular and atomic glassformers, while the excited state Gaussian depends on the system and its width plays a role in the thermodynamic fragility. The model predicts the existence of first-order phase transition for fragile liquids.Comment: 12 pages, 12 figure

A microscopic description of the aging dynamics: fluctuation-dissipation relations, effective temperature and heterogeneities

We consider the dynamics of a diluted mean-field spin glass model in the aging regime. The model presents a particularly rich heterogeneous behavior. In order to catch this behavior, we perform a **spin-by-spin analysis** for a **given disorder realization**. The results compare well with the outcome of a static calculation which uses the ``survey propagation'' algorithm of Mezard, Parisi, and Zecchina [Sciencexpress 10.1126/science.1073287 (2002)]. We thus confirm the connection between statics and dynamics at the level of single degrees of freedom. Moreover, working with single-site quantities, we can introduce a new response-vs-correlation plot, which clearly shows how heterogeneous degrees of freedom undergo coherent structural rearrangements. Finally we discuss the general scenario which emerges from our work and (possibly) applies to more realistic glassy models. Interestingly enough, some features of this scenario can be understood recurring to thermometric considerations.Comment: 4 pages, 5 figures (7 eps files

Effect of dynamic stall on the aerodynamics of vertical-axis wind turbines

Accurate simulations of the aerodynamic performance of vertical-axis wind turbines pose a significant challenge for computational fluid dynamics methods. The aerodynamic interaction between the blades of the rotor and the wake that is produced by the blades requires a high-fidelity representation of the convection of vorticity within the wake. In addition, the cyclic motion of the blades induces large variations in the angle of attack on the blades that can manifest as dynamic stall. The present paper describes the application of a numerical model that is based on the vorticity transport formulation of the Navier–Stokes equations, to the prediction of the aerodynamics of a verticalaxis wind turbine that consists of three curved rotor blades that are twisted helically around the rotational axis of the rotor. The predicted variation of the power coefficient with tip speed ratio compares very favorably with experimental measurements. It is demonstrated that helical blade twist reduces the oscillation of the power coefficient that is an inherent feature of turbines with non-twisted blade configurations

Fast Simulation of Facilitated Spin Models

We show how to apply the absorbing Markov chain Monte Carlo algorithm of Novotny to simulate kinetically constrained models of glasses. We consider in detail one-spin facilitated models, such as the East model and its generalizations to arbitrary dimensions. We investigate how to maximise the efficiency of the algorithms, and show that simulation times can be improved on standard continuous time Monte Carlo by several orders of magnitude. We illustrate the method with equilibrium and aging results. These include a study of relaxation times in the East model for dimensions d=1 to d=13, which provides further evidence that the hierarchical relaxation in this model is present in all dimensions. We discuss how the method can be applied to other kinetically constrained models.Comment: 8 pages, 4 figure

Effects of compression on the vibrational modes of marginally jammed solids

Glasses have a large excess of low-frequency vibrational modes in comparison with most crystalline solids. We show that such a feature is a necessary consequence of the weak connectivity of the solid, and that the frequency of modes in excess is very sensitive to the pressure. We analyze in particular two systems whose density D(w) of vibrational modes of angular frequency w display scaling behaviors with the packing fraction: (i) simulations of jammed packings of particles interacting through finite-range, purely repulsive potentials, comprised of weakly compressed spheres at zero temperature and (ii) a system with the same network of contacts, but where the force between any particles in contact (and therefore the total pressure) is set to zero. We account in the two cases for the observed a) convergence of D(w) toward a non-zero constant as w goes to 0, b) appearance of a low-frequency cutoff w*, and c) power-law increase of w* with compression. Differences between these two systems occur at lower frequency. The density of states of the modified system displays an abrupt plateau that appears at w*, below which we expect the system to behave as a normal, continuous, elastic body. In the unmodified system, the pressure lowers the frequency of the modes in excess. The requirement of stability despite the destabilizing effect of pressure yields a lower bound on the number of extra contact per particle dz: dz > p^(1/2), which generalizes the Maxwell criterion for rigidity when pressure is present. This scaling behavior is observed in the simulations. We finally discuss how the cooling procedure can affect the microscopic structure and the density of normal modes.Comment: 13 pages, 8 figure

Effect of physical aging on the low-frequency vibrational density of states of a glassy polymer

The effects of the physical aging on the vibrational density of states (VDOS) of a polymeric glass is studied. The VDOS of a poly(methyl methacrylate) glass at low-energy (<15 meV), was determined from inelastic neutron scattering at low-temperature for two different physical thermodynamical states. One sample was annealed during a long time at temperature lower than Tg, and another was quenched from a temperature higher than Tg. It was found that the VDOS around the boson peak, relatively to the one at higher energy, decreases with the annealing at lower temperature than Tg, i.e., with the physical aging.Comment: To be published in Europhys. Let

Off equilibrium magnetic properties in a model for vortices in superconductors

We study the properties of a simple lattice model of repulsive particles diffusing in a pinning landscape. The behaviour of the model is very similar to the observed physics of vortices in superconductors. We compare and discuss the equilibrium phase diagram, creep dynamics, the Bean state profiles, hysteresis of magnetisation loops (including the second peak feature), and, in particular, ``off equilibrium'' relaxations. The model is analytically tractable in replica mean field theory and numerically via Monte Carlo simulations. It offers a comprehensive schematic framework of the observed phenomenology

Potential energy landscape-based extended van der Waals equation

The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for the equation of state are investigated. It is shown that the van der Waals ({\it vdW}) equation, with density-dependent $a$ and $b$ coefficients, holds on the high-temperature plateau of the averaged {\it IS} energy. However, an additional ``landscape'' contribution to the pressure is found at lower $T$. The resulting extended {\it vdW} equation, unlike the original, is capable of yielding a water-like density anomaly, flat isotherms in the coexistence region {\it vs} {\it vdW} loops, and several other desirable features. The plateau energy, the width of the distribution of {\it IS}, and the ``top of the landscape'' temperature are simulated over a broad reduced density range, $2.0 \ge \rho \ge 0.20$, in the Lennard-Jones fluid. Fits to the data yield an explicit equation of state, which is argued to be useful at high density; it nevertheless reproduces the known values of $a$ and $b$ at the critical point

Configurational Entropy and its Crisis in Metastable States: Ideal Glass Transition in a Dimer Model as a Paragidm of a Molecular Glass

We discuss the need for discretization to evaluate the configurational entropy in a general model. We also discuss the prescription using restricted partition function formalism to study the stationary limit of metastable states. We introduce a lattice model of dimers as a paradigm of molecular fluid and study metastability in it to investigate the root cause of glassy behavior. We demonstrate the existence of the entropy crisis in metastable states, from which it follows that the entropy crisis is the root cause underlying the ideal glass transition in systems with particles of all sizes. The orientational interactions in the model control the nature of the liquid-liquid transition observed in recent years in molecular glasses.Comment: 36 pages, 9 figure