James W. Dufty

Quantum fluids and solids

Information on the physics of superfluids and quantum solids is covered in the proceedings. Areas covered include: neutron scattering, ion motion and zero sound in liquid /sup 3/He; unusual quantum systems like spin-aligned hydrogen, /sup 6/He, superfluid solids, and liquid crystals; solid helium; quantum fluids and solids at low dimensionality; and properties of /sup 3/He-/sup 4/He mixtures. (GHT)

Dissipative Dynamics for Hard Spheres

The dynamics for a system of hard spheres with dissipative collisions is described at the levels of statistical mechanics, kinetic theory, and simulation. The Liouville operator(s) and associated binary scattering operators are defined as the generators for time evolution in phase space. The BBGKY hierarchy for reduced distribution functions is given, and an approximate kinetic equation is obtained that extends the revised Enskog theory to dissipative dynamics. A Monte Carlo simulation method to solve this equation is described, extending the Bird method to the dense, dissipative hard-sphere system. A practical kinetic model for theoretical analysis of this equation also is proposed. As an illustration of these results, the kinetic theory and the Monte Carlo simulations are applied to the homogeneous cooling state of rapid granular flow.

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 part 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.

Hydrodynamics for a granular binary mixture at low density

Hydrodynamic equations for a binary mixture of inelastic hard spheres are derived from the Boltzmann kinetic theory. A normal solution is obtained via the Chapman–Enskog method for states near the local homogeneous cooling state. The mass, heat, and momentum fluxes are determined to first order in the spatial gradients of the hydrodynamic fields, and the associated transport coefficients are identified. In the same way as for binary mixtures with elastic collisions, these coefficients are determined from a set of coupled linear integral equations. Practical evaluation is possible using a Sonine polynomial approximation, and is illustrated here by explicit calculation of the relevant transport coefficients: the mutual diffusion, the pressure diffusion, the thermal diffusion, the shear viscosity, the Dufour coefficient, the thermal conductivity, and the pressure energy coefficient. All these coefficients are given in terms of the restitution coefficients and the ratios of mass, concentration, and particle s...

Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral Monte-Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and lowand high-T asymptotic limits, and is well-behaved beyond the range of the RPIMC data, suggestive of broad utility.

Enskog theory for polydisperse granular mixtures. II. Sonine polynomial approximation

The linear integral equations defining the Navier-Stokes (NS) transport coefficients for polydisperse granular mixtures of smooth inelastic hard disks or spheres are solved by using the leading terms in a Sonine polynomial expansion. Explicit expressions for all the NS transport coefficients are given in terms of the sizes, masses, compositions, density, and restitution coefficients. In addition, the cooling rate is also evaluated to first order in the gradients. The results hold for arbitrary degree of inelasticity and are not limited to specific values of the parameters of the mixture. Finally, a detailed comparison between the derivation of the current theory and previous theories for mixtures is made, with attention paid to the implication of the various treatments employed to date.

Kinetic temperatures for a granular mixture.

An isolated mixture of smooth, inelastic hard spheres supports a homogeneous cooling state with different kinetic temperatures for each species. This phenomenon is explored here by molecular dynamics simulation of a two component fluid, with comparison to predictions of the Enskog kinetic theory. The ratio of kinetic temperatures is studied for two values of the restitution coefficient alpha=0.95 and 0.80, as a function of mass ratio, size ratio, composition, and density. Good agreement between theory and simulation is found for the lower densities and higher restitution coefficient; significant disagreement is observed otherwise. The phenomenon of different temperatures is also discussed for driven systems, as occurs in recent experiments. Differences between the freely cooling state and driven steady states are illustrated.

Kinetic Models for Granular Flow

The generalization of the Boltzmann and Enskog kinetic equations to allow inelastic collisions provides a basis for studies of granular media at a fundamental level. For elastic collisions the significant technical challenges presented in solving these equations have been circumvented by the use of corresponding model kinetic equations. The objective here is to discuss the formulation of model kinetic equations for the case of inelastic collisions. To illustrate the qualitative changes resulting from inelastic collisions the dynamics of a heavy particle in a gas of much lighter particles is considered first. The Boltzmann–Lorentz equation is reduced to a Fokker–Planck equation and its exact solution is obtained. Qualitative differences from the elastic case arise primarily from the cooling of the surrounding gas. The excitations, or physical spectrum, are no longer determined simply from the Fokker–Planck operator, but rather from a related operator incorporating the cooling effects. Nevertheless, it is shown that a diffusion mode dominates for long times just as in the elastic case. From the spectral analysis of the Fokker–Planck equation an associated kinetic model is obtained. In appropriate dimensionless variables it has the same form as the BGK kinetic model for elastic collisions, known to be an accurate representation of the Fokker–Planck equation. On the basis of these considerations, a kinetic model for the Boltzmann equation is derived. The exact solution for states near the homogeneous cooling state is obtained and the transport properties are discussed, including the relaxation toward hydrodynamics. As a second application of this model, it is shown that the exact solution for uniform shear flow arbitrarily far from equilibrium can be obtained from the corresponding known solution for elastic collisions. Finally, the kinetic model for the dense fluid Enskog equation is described.

Inherent Rheology of a Granular Fluid in Uniform Shear Flow

In contrast to normal fluids, a granular fluid under shear supports a steady state with uniform temperature and density since the collisional cooling can compensate locally for viscous heating. It is shown that the hydrodynamic description of this steady state is inherently non-Newtonian. As a consequence, the Newtonian shear viscosity cannot be determined from experiments or simulation of uniform shear flow. For a given degree of inelasticity, the complete nonlinear dependence of the shear viscosity on the shear rate requires the analysis of the unsteady hydrodynamic behavior. The relationship to the Chapman-Enskog method to derive hydrodynamics is clarified using an approximate Grads solution of the Boltzmann kinetic equation.

Nonlinear transport in the Boltzmann limit

Formal expressions for the irreversible fluxes of a simple fluid are obtained as functionals of the thermodynamic forces and local equilibrium time correlation functions. The Boltzmann limit of the correlation functions is shown to yield expressions for the irreversible fluxes equivalent to those obtained from the nonlinear Boltzmann kinetic equation. Specifically, for states near equilibrium, the fluxes may be formally expanded in powers of the thermodynamic gradients and the associated transport coefficients identified as integrals of time correlation functions. It is proved explicitly through nonlinear Burnett order that the time correlation function expressions for these transport coefficients agree with those of the Chapman-Enskog expansion of the nonlinear Boltzmann equation. For states far from equilibrium the local equilibrium time correlation functions are determined in the Boltzmann limit and a similar equivalence to the Boltzmann equation solution is established. Other formal representations of the fluxes are indicated; in particular, a projection operator form and its Boltzmann limit are discussed. As an example, the nonequilibrium correlation functions for steady shear flow are calculated exactly in the Boltzmann limit for Maxwell molecules.