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 lattice mesoscopic model of dynamically heterogeneous fluids

We introduce a mesoscopic three-dimensional Lattice Boltzmann Model which attempts to mimick the physical features associated with cage effects in dynamically heterogeneous fluids. To this purpose, we extend the standard Lattice Boltzmann dynamics with self-consistent constraints based on the non-local density of the surrounding fluid. The resulting dynamics exhibits typical features of dynamic heterogeneous fluids, such as non-Gaussian density distributions and long-time relaxation. Due to its intrinsically parallel dynamics, and absence of statistical noise, the method is expected to compute significantly faster than molecular dynamics, Monte Carlo and lattice glass models.Comment: 4 pages, 3 figures, to appear in Phys. Rev. Let

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

The Ising M-p-spin mean-field model for the structural glass: continuous vs. discontinuous transition

The critical behavior of a family of fully connected mean-field models with quenched disorder, the $M-p$ Ising spin glass, is analyzed, displaying a crossover between a continuous and a random first order phase transition as a control parameter is tuned. Due to its microscopic properties the model is straightforwardly extendable to finite dimensions in any geometry.Comment: 10 pages, 1 figure, 1 tabl

Inhomogeneous elastic response of silica glass

Using large scale molecular dynamics simulations we investigate the properties of the {\em non-affine} displacement field induced by macroscopic uniaxial deformation of amorphous silica,a strong glass according to Angell's classification. We demonstrate the existence of a length scale $\xi$ characterizing the correlations of this field (corresponding to a volume of about 1000 atoms), and compare its structure to the one observed in a standard fragile model glass. The "Boson-peak'' anomaly of the density of states can be traced back in both cases to elastic inhomogeneities on wavelengths smaller than $\xi$, where classical continuum elasticity becomes simply unapplicable

Molecular structural order and anomalies in liquid silica

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure structural order, diffusivity, and thermodynamic properties. It is found that silica shares many trends recently reported for water [J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate densities, the distribution of local orientational order is bimodal. At fixed temperature, order parameter extrema occur upon compression: a maximum in orientational order followed by a minimum in translational order. Unlike water, however, silica's translational order parameter minimum is broad, and there is no range of thermodynamic conditions where both parameters are strictly coupled. Furthermore, the temperature-density regime where both structural order parameters decrease upon isothermal compression (the structurally anomalous regime) does not encompass the region of diffusivity anomalies, as was the case for water.Comment: 30 pages, 8 figure

Liquid Limits: The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids

The liquid-gas spinodal and the glass transition define ultimate boundaries beyond which substances cannot exist as (stable or metastable) liquids. The relation between these limits is analyzed {\it via} computer simulations of a model liquid. The results obtained indicate that the liquid - gas spinodal and the glass transition lines intersect at a finite temperature, implying a glass - gas mechanical instability locus at low temperatures. The glass transition lines obtained by thermodynamic and dynamic criteria agree very well with each other.Comment: 5 pages, 4 figures, to appear in Phys. Rev. Let

Ehrenfest relations at the glass transition: solution to an old paradox

In order to find out whether there exists a thermodynamic description of the glass phase, the Ehrenfest relations along the glass transition line are reconsidered. It is explained that the one involving the compressibility is always satisfied, and that the one involving the specific heat is principally incorrect. Thermodynamical relations are presented for non-ergodic systems with a one-level tree in phase space. They are derived for a spin glass model, checked for other models, and expected to apply, e.g., to glass forming liquids. The second Ehrenfest relation gets a contribution from the configurational entropy.Comment: 4 pages revtex, to appear in Phys. Rev. Let