Tests of mode-coupling theory in two dimensions

We analyze the glassy dynamics of a binary mixtures of hard disks in two dimensions. Predictions of the Mode-Coupling theory(MCT) are tested with extensive Brownian dynamics simulations. Measuring the collective particle density correlation functions in the vicinity of the glass transition we verify four predicted mixing effects. For instance, for large size disparities, adding a small amount of small particles at fixed packing fraction leads to a speed up in the long time dynamics, while at small size disparity it leads to a slowing down. Qualitative features of the non-ergodicity parameters and the $\beta$-relaxation which both depend in a non-trivial way on the mixing ratio are found in the simulated correlators. Studying one system in detail we are able to determine its ideal MCT glass transition point as $\phi^c = 0.7948$ and test MCT predictions quantitatively.Comment: 12 pages, 18 figure

Comment on "Probing the equilibrium dynamics of colloidal hard spheres above the mode-coupling glass transition"

In the Letter [PRL 102, 085703 (2009)] Brambilla, et al. claimed to observe activated dynamics in colloidal hard spheres above the critical packing fraction of mode coupling theory (MCT). By performing microscopic MCT calculations, we show that polydispersity in their system shifts the critical packing fraction above the value determined by van Megen et al. for less polydisperse samples, and that the data agree with theory except for, possibly, the highest packing fraction.Comment: Comment in print in Phys. Rev. Lett.; for accompanying reply see arXiv Brambilla et al. (Monday 18.10.2010

Hard discs under steady shear: comparison of Brownian dynamics simulations and mode coupling theory

Brownian dynamics simulations of bidisperse hard discs moving in two dimensions in a given steady and homogeneous shear flow are presented close to and above the glasstransition density. The stationary structure functions and stresses of shear-melted glass are compared quantitatively to parameter-free numerical calculations of monodisperse hard discs using mode coupling theory within the integration through transients framework. Theory qualitatively explains the properties of the yielding glass but quantitatively overestimatesthe shear-driven stresses and structural anisotropies.Comment: 1. The original Phil. Trans. R. Soc. contains an error in the caption of the y-axes of the upper left panel in figure 9: There's a factor \dot{\gamma} missing in the denominato

Density Functional approach to Nonlinear Rheology

We present a density functional based closure of the pair Smoluchowski equation for Brownian particles under shear flow. Given an equilibrium free energy functional as input the theory provides first-principles predictions for the flow-distorted pair correlation function and associated rheological quantities over a wide range of volume fractions and flow rates. Taking two-dimensional hard-disks under shear flow as an illustrative model we calculate the pair correlation function, viscosity and normal stress difference under both steady and start-up shear

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation

We analyze the slow, glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory of the glass transition (MCT). Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multi-component calculation, but qualitative disagreement at small $q$ when the system is treated as effectively monodisperse. The origin of the different small-$q$ behaviour is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor, and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantiative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behaviour are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.Comment: 23 pages, 26 figure

Shear modulus of simulated glass-forming model systems: Effects of boundary condition, temperature and sampling time

The shear modulus G of two glass-forming colloidal model systems in d=3 and d=2 dimensions is investigated by means of, respectively, molecular dynamics and Monte Carlo simulations. Comparing ensembles where either the shear strain gamma or the conjugated (mean) shear stress tau are imposed, we compute G from the respective stress and strain fluctuations as a function of temperature T while keeping a constant normal pressure P. The choice of the ensemble is seen to be highly relevant for the shear stress fluctuations mu_F(T) which at constant tau decay monotonously with T following the affine shear elasticity mu_A(T), i.e. a simple two-point correlation function. At variance, non-monotonous behavior with a maximum at the glass transition temperature T_g is demonstrated for mu_F(T) at constant gamma. The increase of G below T_g is reasonably fitted for both models by a continuous cusp singularity, G(T) is proportional to (1-T/T_g)^(1/2), in qualitative agreement with some recent replica calculations. It is argued, however, that longer sampling times may lead to a sharper transition. The additive jump discontinuity predicted by mode-coupling theory and other replica calculations thus cannot ultimately be ruled out

Tagged-particle motion in glassy systems under shear: Comparison of mode coupling theory and Brownian Dynamics simulations

We study the dynamics of a tagged particle in a glassy system under shear. The recently developed integration through transients approach based on mode coupling theory, is continued to arrive at the equations for the tagged particle correlators and the mean squared displacements. The equations are solved numerically for a two dimensional system, including a nonlinear stability analysis of the glass solution, the so called beta-analysis. We perform Brownian Dynamics simulations in 2-D and compare with theory. After switch on, transient glassy correlation functions show strong fingerprints of the stress overshoot scenario, including, additionally to previously studied superexponential decay, a shoulder-like slowing down after the overshoot. We also find a new type of Taylor dispersion in glassy states which has intriguing similarity to the known low density case. The theory qualitatively captures most features of the simulations with quantitative deviations concerning the shear induced timescales. We attribute these deviations to an underestimation of the overshoot scenario in the theory.Comment: 22 pages, 28 figures, Eur. Phys. J. E (in print

Overshoots in stress strain curves: Colloid experiments and schematic mode coupling theory

The stress versus strain curves in dense colloidal dispersions under start-up shear flow are investigated combining experiments on model core-shell microgels, computer simulations of hard disk mixtures, and mode coupling theory. In dense fluid and glassy states, the transient stresses exhibit first a linear increase with the accumulated strain, then a maximum ('stress overshoot') for strain values around 5%, before finally approaching the stationary value, which makes up the flow curve. These phenomena arise in well-equilibrated systems and for homogeneous flows, indicating that they are generic phenomena of the shear-driven transient structural relaxation. Microscopic mode coupling theory (generalized to flowing states by integration through the transients) derives them from the transient stress correlations, which first exhibit a plateau (corresponding to the solid-like elastic shear modulus) at intermediate times, and then negative stress correlations during the final decay. We introduce and validate a schematic model within mode coupling theory which captures all of these phenomena and handily can be used to jointly analyse linear and large-amplitude moduli, flow curves, and stress-strain curves. This is done by introducing a new strain- and time-dependent vertex into the relation between the the generalized shear modulus and the transient density correlator.Comment: 21 pages, 13 figure