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J. W. Dufty

Publications and source records attributed to J. W. Dufty.

At least 19 recordsLinked to original sources

Some Problems in Density Functional Theory

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical problems remain. For context, we provide an outline of the basic structure of DFT, then pose several questions regarding both its time-independent and time-dependent forms. Progress on any of these would aid in development of better approximate functionals and in interpretation.

physics.chem-ph

Shell Structure of Confined Charges at Strong Coupling

A theoretical description of shell structure for charged particles in a harmonic trap is explored at strong coupling conditions of $Γ$ = 50 and 100. The theory is based on an extension of the hypernetted chain approximation to confined systems plus a phenomenological representation of associated bridge functions. Predictions are compared to corresponding Monte Carlo simulations and quantitative agreement for the radial density profile is obtained.

cond-mat.stat-mech

Theoretical Description of Coulomb Balls - Fluid Phase

A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and particle numbers. A simple mean field approximation neglecting correlations yields a density profile which is monotonically decreasing with radius for all temperatures, in contrast to molecular dynamics simulations and experiments showing shell structure at lower temperatures. A more complete theoretical description including charge correlations is developed here by an extension of the hypernetted chain approximation, developed for bulk fluids, to the confined charges. The results reproduce all of the qualitative features observed in molecular dynamics simulations and experiments. These predictions are then tested quantitatively by comparison with new benchmark Monte Carlo simulations. Quantitative accuracy of the theory is obtained for the selected conditions by correcting the hypernetted chain approximation with a representation for the associated bridge functions.

cond-mat.stat-mech

Dynamics of strongly correlated ions in a partially ionized quantum plasma

A scheme which allows to compute the dynamics of strongly correlated classical ions embedded into a partiallzy ionized quantum plasma by first principles molecular dynamics is presented. The dynamically screened dust approach of Joyce and Lampe [Phys. Rev. Lett. {\bf 88}, 095006 (2002] ist generalized to quantum systems. The electrons are treated fully quantum-mechanically taking into account their dynamical screening of the ion-ion interaction in linear response on the basis of an extended Mermin formula. The scheme allows to include the effect of the electron dynamics, electron streaming, wake effects and electron magnetization.

physics.plasm-ph

Slow and fast micro-field components in warm and dense hydrogen plasmas

The aim of this work is the investigation of the statistical properties of local electric fields in an ion-electron two component plasmas for coupled conditions. The stochastic fields at a charged or at a neutral point in plasmas involve both slow and fast fluctuation characteristics. The statistical study of these local fields based on a direct time average is done for the first time. For warm and dense plasma conditions, typically $N_{e}\approx 10^{18}cm^{-3}$, $% T_{e}\approx 1eV$, well controlled molecular dynamics (MD) simulations of neutral hydrogen, protons and electrons have been carried out. Relying on these \textit{ab initio} MD calculations this work focuses on an analysis of the concepts of statistically independent slow and fast local field components, based on the consideration of a time averaged electric field. Large differences are found between the results of these MD simulations and corresponding standard results based on static screened fields. The effects discussed are of importance for physical phenomena connected with stochastic electric field fluctuations, e.g., for spectral line broadening in dense plasmas.

physics.plasm-ph

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.

cond-mat.stat-mech

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.

cond-mat.stat-mech

Dynamics of a hard sphere granular impurity

An impurity particle coupling to its host fluid via inelastic hard sphere collisions is considered. It is shown that the exact equation for its distribution function can be mapped onto that for an impurity with elastic collisions and an effective mass. Application of this result to the Enskog--Lorentz kinetic equation leads to several conclusions: 1) every solution in the elastic case is equivalent to a class of solutions in the granular case; 2) for an equilibrium host fluid the granular impurity approaches equilibrium at a different temperature, with a dominant diffusive mode at long times; 3) for a granular host fluid in its scaling state, the granular impurity approaches the corresponding scaling solution.

cond-mat.stat-mech

Spectral line shape modeling and ion temperature fluctuations in tokamak edge plasmas

In this work, we use a passive advection model for ion temperature fluctuations, in order to investigate their effects on Doppler Spectral line shapes. The relevance of the model is discussed in the framework of the Braginskii equations, and the subsequent Probability Density Function evaluation relies on results obtained in neutral fluids. The resulting Doppler line profiles are shown to exhibit characteristic exponential tails.

physics.plasm-ph

Hydrodynamic Modes for a Granular Gas from Kinetic Theory

Small perturbations of the homogeneous cooling state (HCS) for a low density granular gas are described by means of the linearized Boltzmann equation. The spectrum of the generator for this dynamics is shown to contain points corresponding to hydrodynamic excitations. The corresponding eigenvectors and eigenvalues are calculated to Navier-Stokes order and shown to agree with those obtained by the Chapman-Enskog method. The conditions for the hydrodynamic excitations to dominate all other excitations are discussed.

cond-mat.stat-mech

Brownian Motion in a Granular Fluid

The Fokker-Planck equation for a heavy particle in a granular fluid is derived from the Liouville equation. The host fluid is assumed to be in its homogeneous cooling state and all interactions are idealized as smooth, inelastic hard spheres. The similarities and differences between the Fokker-Planck equation for elastic and inelastic collisions are discussed in detail. Although the fluctuation-dissipation relation is violated and the reference fluid is time dependent, it is shown that diffusion occurs at long times for a wide class of initial conditions. The results presented here generalize previous results based on the Boltzmann-Lorentz equation to higher densities.

cond-mat.stat-mech

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 Grad's solution of the Boltzmann kinetic equation

cond-mat.stat-mech

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.

cond-mat.stat-mech

Hydrodynamic equations for granular mixtures

Many features of granular media can be modeled by a fluid of hard spheres with inelastic collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations accounting for dissipation among the interacting particles. A basis for the derivation of hydrodynamic equations and explicit expressions appearing in them is provided by the Boltzmann kinetic theory conveniently modified to account for inelastic binary collisions. The goal of this review is to derive the hydrodynamic equations for a binary mixture of smooth inelastic hard spheres. A normal solution to the Boltzmann equation is obtained via the Chapman-Enskog method for states near the {\em local} homogeneous cooling state. The mass, heat, and momentum fluxes are obtained to first order in the spatial gradients of the hydrodynamic fields, and the set of transport coefficients are determined in terms of the restitution coefficients and the ratios of mass, concentration, and particle sizes. As an example of their application, the dispersion relations for the hydrodynamic equations linearized about a homogeneous state are obtained and the conditions for stability are identified as functions of the wave vector, the dissipation, and the parameters of the mixture. The analysis shows that the homogeneous reference state is unstable to long enough wavelength perturbations and consequently becomes inhomogeneous for long times. The relationship of this instability to the validity of hydrodynamics is discussed.

cond-mat.stat-mech

Long-Ranged Correlations in Sheared Fluids

The presence of long-ranged correlations in a fluid undergoing uniform shear flow is investigated. An exact relation between the density autocorrelation function and the density-mometum correlation function implies that the former must decay more rapidly than $1/r$, in contrast to predictions of simple mode coupling theory. Analytic and numerical evaluation of a non-perturbative mode-coupling model confirms a crossover from $1/r$ behavior at ''small'' $r$ to a stronger asymptotic power-law decay. The characteristic length scale is $\ell \approx \sqrt{λ_{0}/a}$ where $% λ_{0}$ is the sound damping constant and $a$ is the shear rate.

cond-mat.stat-mech

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 sizes. Interesting and new effects arise from the fact that the reference states for the two components have different partial temperatures, leading to additional dependencies of the transport coefficients on the concentration. The results hold for arbitrary degree of inelasticity and are not limited to specific values of the parameters of the mixture. Applications of this theory will be discussed in subsequent papers.

cond-mat.soft

Nonlinear Couette flow in a low density granular gas

A model kinetic equation is solved exactly for a special stationary state describing nonlinear Couette flow in a low density system of inelastic spheres. The hydrodynamic fields, heat and momentum fluxes, and the phase space distribution function are determined explicitly. The results apply for conditions such that viscous heating dominates collisional cooling, including large gradients far from the reference homogeneous cooling state. Explicit expressions for the generalized transport coefficients (e.g., viscosity and thermal conductivity) are obtained as nonlinear functions of the coefficient of normal restitution and the shear rate.These exact results for the model kinetic equation are also shown to be good approximations to the corresponding state for the Boltzmann equation via comparison with direct Monte Carlo simulation for the latter

cond-mat.stat-mech

Generalized Boltzmann Equation for Lattice Gas Automata

In this paper, for the first time a theory is formulated that predicts velocity and spatial correlations between occupation numbers that occur in lattice gas automata violating semi-detailed balance. Starting from a coupled BBGKY hierarchy for the $n$-particle distribution functions, cluster expansion techniques are used to derive approximate kinetic equations. In zeroth approximation the standard nonlinear Boltzmann equation is obtained; the next approximation yields the ring kinetic equation, similar to that for hard sphere systems, describing the time evolution of pair correlations. As a quantitative test we calculate equal time correlation functions in equilibrium for two models that violate semi-detailed balance. One is a model of interacting random walkers on a line, the other one is a two-dimensional fluid type model on a triangular lattice. The numerical predictions agree very well with computer simulations.

comp-gas