Enskog Theory for Polydisperse Granular Mixtures. I. Navier-Stokes order Transport

A hydrodynamic description for an $s$-component mixture of inelastic, smooth hard disks (two dimensions) or spheres (three dimensions) is derived based on the revised Enskog theory for the single-particle velocity distribution functions. In this first portion of the two-part series, the macroscopic balance equations for mass, momentum, and energy are derived. Constitutive equations are calculated from exact expressions for the fluxes by a Chapman-Enskog expansion carried out to first order in spatial gradients, thereby resulting in a Navier-Stokes order theory. Within this context of small gradients, the theory is applicable to a wide range of restitution coefficients and densities. The resulting integral-differential equations for the zeroth- and first-order approximations of the distribution functions are given in exact form. An approximate solution to these equations is required for practical purposes in order to cast the constitutive quantities as algebraic functions of the macroscopic variables; this task is described in the companion paper.Comment: 36 pages, to be published in Phys. Rev.

Diffusion in a Granular Fluid - Theory

Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic case as well. This is illustrated here for diffusion of an impurity particle in a fluid undergoing homogeneous cooling. An appropriate scaling of the Liouville equation is described such that the homogeneous cooling ensemble and associated time correlation functions map to those of a stationary state. In this form the familiar methods of linear response can be applied, leading to Green - Kubo and Einstein representations of diffusion in terms of the velocity and mean square displacement correlation functions. These correlation functions are evaluated approximately using a cumulant expansion and from kinetic theory, providing the diffusion coefficient as a function of the density and the restitution coefficients. Comparisons with results from molecular dynamics simulation are given in the following companion paper

Warming Up Density Functional Theory

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing and validation. In the last decade, applications of DFT in a new area, warm dense matter, have exploded. DFT is revolutionizing simulations of warm dense matter including applications in controlled fusion, planetary interiors, and other areas of high energy density physics. Over the past decade or so, molecular dynamics calculations driven by modern density functional theory have played a crucial role in bringing chemical realism to these applications, often (but not always) with excellent agreement with experiment. This chapter summarizes recent work from our group on density functional theory at non-zero temperatures, which we call thermal DFT. We explain the relevance of this work in the context of warm dense matter, and the importance of quantum chemistry to this regime. We illustrate many basic concepts on a simple model system, the asymmetric Hubbard dimer

Hydrodynamic modes, Green-Kubo relations, and velocity correlations in dilute granular gases

It is shown that the hydrodynamic modes of a dilute granular gas of inelastic hard spheres can be identified, and calculated in the long wavelength limit. Assuming they dominate at long times, formal expressions for the Navier-Stokes transport coefficients are derived. They can be expressed in a form that generalizes the Green-Kubo relations for molecular systems, and it is shown that they can also be evaluated by means of $N$-particle simulation methods. The form of the hydrodynamic modes to zeroth order in the gradients is used to detect the presence of inherent velocity correlations in the homogeneous cooling state, even in the low density limit. They manifest themselves in the fluctuations of the total energy of the system. The theoretical predictions are shown to be in agreement with molecular dynamics simulations. Relevant related questions deserving further attention are pointed out

Velocity correlations in granular materials

A system of inelastic hard disks in a thin pipe capped by hot walls is studied with the aim of investigating velocity correlations between particles. Two effects lead to such correlations: inelastic collisions help to build localized correlations, while momentum conservation and diffusion produce long ranged correlations. In the quasi-elastic limit, the velocity correlation is weak, but it is still important since it is of the same order as the deviation from uniformity. For system with stronger inelasticity, the pipe contains a clump of particles in highly correlated motion. A theory with empirical parameters is developed. This theory is composed of equations similar to the usual hydrodynamic laws of conservation of particles, energy, and momentum. Numerical results show that the theory describes the dynamics satisfactorily in the quasi-elastic limit, however only qualitatively for stronger inelasticity.Comment: 12 pages (REVTeX), 15 figures (Postscript). submitted to Phys. Rev.

Gaussian density fluctuations and Mode Coupling Theory for supercooled liquids

The equations of motion for the density modes of a fluid, derived from Newton's equations, are written as a linear generalized Langevin equation. The constraint imposed by the fluctuation-dissipation theorem is used to derive an exact form for the memory function. The resulting equations, solved under the assumption that the noise, and consequently density fluctuations, of the liquid are gaussian distributed, are equivalent to the random-phase-approximation for the static structure factor and to the well known ideal mode coupling theory (MCT) equations for the dynamics. This finding suggests that MCT is the canonical mean-field theory of the fluid dynamics.Comment: 4 pages, REVTE

Diffusion of impurities in a granular gas

Diffusion of impurities in a granular gas undergoing homogeneous cooling state is studied. The results are obtained by solving the Boltzmann--Lorentz equation by means of the Chapman--Enskog method. In the first order in the density gradient of impurities, the diffusion coefficient $D$ is determined as the solution of a linear integral equation which is approximately solved by making an expansion in Sonine polynomials. In this paper, we evaluate $D$ up to the second order in the Sonine expansion and get explicit expressions for $D$ in terms of the restitution coefficients for the impurity--gas and gas--gas collisions as well as the ratios of mass and particle sizes. To check the reliability of the Sonine polynomial solution, analytical results are compared with those obtained from numerical solutions of the Boltzmann equation by means of the direct simulation Monte Carlo (DSMC) method. In the simulations, the diffusion coefficient is measured via the mean square displacement of impurities. The comparison between theory and simulation shows in general an excellent agreement, except for the cases in which the gas particles are much heavier and/or much larger than impurities. In theses cases, the second Sonine approximation to $D$ improves significantly the qualitative predictions made from the first Sonine approximation. A discussion on the convergence of the Sonine polynomial expansion is also carried out.Comment: 9 figures. to appear in Phys. Rev.

Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas

Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: i) the diagonal Kelbg potential, ii) the off-diagonal Kelbg potential iii) the {\em improved} diagonal Kelbg potential, iv) an effective potential obtained with the Feynman-Kleinert variational principle v) the ``exact'' quantum pair potential derived from the two-particle density matrix. For the {\em improved} diagonal Kelbg potential a simple temperature dependent fit is derived which accurately reproduces the ``exact'' pair potential in the whole temperature range. The derived pseudopotentials are then used in path integral Monte Carlo (PIMC) and molecular dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about $60 000$ K. Finally, we point out an interesting relation between the quantum potentials and effective potentials used in density functional theory.Comment: 18 pages, 11 figure

NMR Experiments on a Three-Dimensional Vibrofluidized Granular Medium

A three-dimensional granular system fluidized by vertical container vibrations was studied using pulsed field gradient (PFG) NMR coupled with one-dimensional magnetic resonance imaging (MRI). The system consisted of mustard seeds vibrated vertically at 50 Hz, and the number of layers N_ell <= 4 was sufficiently low to achieve a nearly time-independent granular fluid. Using NMR, the vertical profiles of density and granular temperature were directly measured, along with the distributions of vertical and horizontal grain velocities. The velocity distributions showed modest deviations from Maxwell-Boltzmann statistics, except for the vertical velocity distribution near the sample bottom which was highly skewed and non-Gaussian. Data taken for three values of N_ell and two dimensionless accelerations Gamma=15,18 were fit to a hydrodynamic theory, which successfully models the density and temperature profiles including a temperature inversion near the free upper surface.Comment: 14 pages, 15 figure

Hydrodynamic fluctuations in the Kolmogorov flow: Linear regime

The Landau-Lifshitz fluctuating hydrodynamics is used to study the statistical properties of the linearized Kolmogorov flow. The relative simplicity of this flow allows a detailed analysis of the fluctuation spectrum from near equilibrium regime up to the vicinity of the first convective instability threshold. It is shown that in the long time limit the flow behaves as an incompressible fluid, regardless of the value of the Reynolds number. This is not the case for the short time behavior where the incompressibility assumption leads in general to a wrong form of the static correlation functions, except near the instability threshold. The theoretical predictions are confirmed by numerical simulations of the full nonlinear fluctuating hydrodynamic equations.Comment: 20 pages, 4 figure