Simulation-based equation of state of the hard disk fluid and prediction of higher-order virial coefficients

We present new molecular dynamics results for the pressure of the pure hard disk fluid up to the hexatic transition (about reduced density 0.9). The data combined with the known virial coefficients (up to $B_{10}$) are used to build an equation of state, to estimate higher-order virial coefficients, and also to obtain a better value of $B_{10}$. Finite size effects are discussed in detail. The ``van der Waals-like'' loop reported in literature in the vicinity of the fluid/hexatic transition is explained by suppressed density fluctuations in the canonical ensemble. The inflection point on the pressure-density dependence is predicted by the equation of state even if the hexatic phase simulation data are not considered.Comment: 9 pages, 3 figures, presented at The Seventh Liblice Conference on the Statistical Mechanics of Liquids (Lednice, Czech Republic, June 11--16, 2006

Comment on `Universal relation between the Kolmogorov-Sinai entropy and the thermodynamic entropy in simple liquids'

The intriguing relations between Kolmogorov-Sinai entropy and self diffusion coefficients and the excess (thermodynamic) entropy found by Dzugutov and collaborators do not appear to hold for hard sphere and hard disks systems.Comment: 1 page revte

Mode-coupling theory of the stress-tensor autocorrelation function of a dense binary fluid mixture

We present a generalized mode-coupling theory for a dense binary fluid mixture. The theory is used to calculate molecular-scale renormalizations to the stress-tensor autocorrelation function (STAF) and to the long-wavelength zero-frequency shear viscosity. As in the case of a dense simple fluid, we find that the STAF appears to decay as $t^{-3/2}$ over an intermediate range of time. The coefficient of this long-time tail is more than two orders of magnitude larger than that obtained from conventional mode-coupling theory. Our study focuses on the effect of compositional disorder on the decay of the STAF in a dense mixture.Comment: Published; withdrawn since ordering in the archive gives misleading impression of new publicatio

Computing the local pressure in molecular dynamics simulations

Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic) pressure in a molecular dynamics simulation. One of these expressions, previously derived by other authors via a different route, involves summation over interactions between particles within the region of interest; the other involves summation over interactions across the boundary of the region of interest. We illustrate our derivation using simulations of a simple osmotic system; both expressions produce accurate results even when the region of interest over which the pressure is measured is very small.Comment: 11 pages, 4 figure

Transport coefficients for dense hard-disk systems

A study of the transport coefficients of a system of elastic hard disks, based on the use of Helfand-Einstein expressions is reported. The self-diffusion, the viscosity, and the heat conductivity are examined with averaging techniques especially appropriate for the use in event-driven molecular dynamics algorithms with periodic boundary conditions. The density and size dependence of the results is analyzed, and comparison with the predictions from Enskog's theory is carried out. In particular, the behavior of the transport coefficients in the vicinity of the fluid-solid transition is investigated and a striking power law divergence of the viscosity in this region is obtained, while all other examined transport coefficients show a drop in that density range.Comment: submitted to PR

Long Wavelength Instability for Uniform Shear Flow

Uniform Shear Flow is a prototype nonequilibrium state admitting detailed study at both the macroscopic and microscopic levels via theory and computer simulation. It is shown that the hydrodynamic equations for this state have a long wavelength instability. This result is obtained first from the Navier-Stokes equations and shown to apply at both low and high densities. Next, higher order rheological effects are included using a model kinetic theory. The results are compared favorably to those from Monte Carlo simulation.Comment: 12 pages, including 2 figure

Applicability of dynamic facilitation theory to binary hard disk systems

We numerically investigate the applicability of dynamic facilitation (DF) theory for glass-forming binary hard disk systems where supercompression is controlled by pressure. By using novel efficient algorithms for hard disks, we are able to generate equilibrium supercompressed states in an additive nonequimolar binary mixture, where microcrystallization and size segregation do not emerge at high average packing fractions. Above an onset pressure where collective heterogeneous relaxation sets in, we find that relaxation times are well described by a “parabolic law” with pressure. We identify excitations, or soft spots, that give rise to structural relaxation and find that they are spatially localized, their average concentration decays exponentially with pressure, and their associated energy scale is logarithmic in the excitation size. These observations are consistent with the predictions of DF generalized to systems controlled by pressure rather than temperature