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

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

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

Transport Far From Equilibrium --- Uniform Shear Flow

The BGK model kinetic equation is applied to spatially inhomogeneous states near steady uniform shear flow. The shear rate of the reference steady state can be large so the states considered include those very far from equilibrium. The single particle distribution function is calculated exactly to first order in the deviations of the hydrodynamic field gradients from their values in the reference state. The corresponding non-linear hydrodynamic equaitons are obtained and the set of transport coefficients are identified as explicit functions of the shear rate. The spectrum of the linear hydrodynamic equation is studied in detail and qualitative differences from the spectrum for equilibrium fluctuations are discussed. Conditions for instabilities at long wavelengths are identified and disccused.Comment: 32 pages, 1 figure, RevTeX, submitted to Phys. Rev.