Equilibrium state of a classical fluid of hard rods in an external field

The external field required to produce a given density pattern is obtained explicitly for a classical fluid of hard rods. All direct correlation functions are shown to be of finite range in all pairs of variables. The one-sided factors of the pair direct correlation are also found to be of finite range.Supported in part by U.S. ERDA, Contract No. E(11-1)-3077.     

Diffusion in a one-dimensional gas of hard point particles

We simulate the classical diffusion of a particle of massM in an infinite one-dimensional system of hard point particles of massm in equilibrium. Each computer run corresponds to about 10⁸ collisions of the diffusive particle. We find that (t) 1/t fort large enough, and a crossover from an M m regime where=2 to=3 forM=m. The diffusion constant has a sharp maximum atM=m. We study moments x(t)² and x(t)⁴, and examine the behavior ofq ² (t)=x(t)⁴/3x(t)²². We find thatq(t)1 (consistent with a normal distribution) in theM limit (for all timest) and in the t limit for allM. On sabbatical leave from IVIC-Instituto Venezolano de Investigaciones Cientificas.     

Time correlation functions of a one-dimensional infinite system

We investigate the time evolution of a simple one-dimensional system with an infinite number of particles. We calculate some time correlation functions and show that they behave asymptotically as 1/t.     

Kinetics of a finite one-dimensional mixture of hard rods with different masses

A one-dimensional binary mixture of impenetrable (hard core) particles with different mass ratios,m ₂/m ₁=1, 1.05, 1.2, 2, 3, and 4, was simulated to evolve in a computer by the molecular dynamics method. The systems withm ₂>m ₁ and initial velocity distribution ±v ₀ show a clear tendency to the equipartition of energy and relaxation toward a Maxwellian velocity distribution unlike the nonergodic system withm ₂=m ₁. Several quantities have been monitored during the evolution to investigate its dependence on the mass ratiom ₂/m ₁.     

Dynamics of hard rods in one dimension

We examine a system consisting ofN classical, Newtonian, perfectly elastic hard rods constrained to move on a line. The mass and length of each rod are arbitrary. We develop an algorithm which gives, after any given possible sequence of collisions, the new velocities of theN rods and a necessary condition for any given pair of rods to be involved in the next collision, all in terms of the initial velocities of the rods. These results are then used to prove that for the case where there are exactly three rods on the line, the maximum possible number of collisions among them is the largest integern such that , wherem ₂ is the mass of the central particle and ₁₂ and ₂₃ are the reduced masses of the left and right particle pairs. We further derive for this three-particle case a condition on the initial velocities which is necessary and sufficient fork collisions, 1<kn, to occur, as well as explicit expressions for the velocities after each collision in terms of the initial velocities.     

On the calculation of equilibrium time correlation functions in hard-sphere fluids

We discuss in detail techniques that have been used to determine single-particle equilibrium time correlation functions in a hard-sphere fluid on the basis of kinetic theory. The accuracy of various procedures is assessed.On leave from Interuniversitair Reactor Instituut, Delft, The Netherlands.     

Fortran codes for the correlation functions of hard sphere fluids

Our Fortran codes for hard sphere fluids and their mixtures for the correlation functions that arise from the Percus–Yevick theory and the Verlet–Weis semi-empirical correction have proven useful during a period of nearly four decades and continue to be useful. In order to make these codes even more widely available, a brief summary is presented here and listings of these codes are given in the electronically accessible Supplementary Material to this paper.     

Perturbation theory based direct correlation function for fluids with hard core potentials

Using second-order Barker–Henderson perturbation theory we are able to derive an explicit expression for the direct correlation function of fluids with hard core potentials. Using the obtained direct correlation function, one can explicitly calculate all thermodynamic properties of simple fluids with hard core potentials. Comparisons with computer simulation data show good agreement for both thermodynamic properties and the static structure factor of the hard core double Yukawa potential.     

Properties of then-body correlation functions near the liquid-gas critical point. Correlation inequalities

We investigate the behavior of the many-body correlation functions in the vicinity of the gas-liquid critical point. We use the framework of the liquid state theory and, accordingly, no reference to an effective Landau-Ginzburg Hamiltonian is made. The critical condition is introduced by means of the equation of state. From the Baxter equation relating the many-body correlation functionsh(n) andh(n+1), we find that the integrals of all theh(n) diverge at the critical point. Then we present strong arguments and this leads to GKS-like inequalities, under some limiting conditions: the interparticle distances must be large and the thermodynamic state of the system must be close to the critical point. In order to get these inequalities, an upper bound forh(n) is obtained. Particular attention must be paid to the fact that the usual asymptotic approximations of the liquid state theory are no longer valid.     

Evaluation of time correlation functions from a generalized Enskog equation

Numerical results for the density and current correlation functions in dense hard-sphere fluids are obtained from a kinetic equation which is the extension of the linearized Enskog equation to finite wavelengths in order to demonstrate the convergence of the method of solution. Comparison is made to a previously proposed approximate solution.This work was performed in part under the auspices of the U.S. Department of Energy by the Lawrence Livermore Laboratory under contract number W-7405-ENG-48 and in part supported by the National Science Foundation.     

Equilibrium time correlation functions in the low-density limit

We consider a system of hard spheres in thermal equilibrium. Using Lanford's result about the convergence of the solutions of the BBGKY hierarchy to the solutions of the Boltzmann hierarchy, we show that in the low-density limit (Boltzmann-Grad limit): (i) the total time correlation function is governed by the linearized Boltzmann equation (proved to be valid for short times), (ii) the self time correlation function, equivalently the distribution of a tagged particle in an equilibrium fluid, is governed by the Rayleigh-Boltzmann equation (proved to be valid for all times). In the latter case the fluid (not including the tagged particle) is to zeroth order in thermal equilibrium and to first order its distribution is governed by a combination of the Rayleigh-Boltzmann equation and the linearized Boltzmann equation (proved to be valid for short times).Supported in part by NSF Grant PHY 78-22302.     

The correlation functions near intermittency in a one-dimensional Piecewise parabolic map

Piecewise parabolic maps constitute a family of maps in the fully developed chaotic state and depending on a parameter that can be smoothly tuned to a weakly intermittent situation. Approximate analytic expressions are derived for the corresponding correlation functions. These expressions produce power-law decay at intermittency and a crossover from power-law decay to exponential decay below intermittency. It is shown that the scaling functions and the exponent of the power law depend on the kind of the correlations.     

Exact ground-state correlation functions of one-dimensional strongly correlated electron models with resonating-valence-bond ground state

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing.     

Time behavior of the correlation functions in a simple dissipative quantum model

The force and velocity correlation functions for a particle interacting with a bath are calculated within a model allowing for finite memory effects. The relevance of a Brownian picture is delineated in view of the respective behavior of these functions and appears fully inadequate below some cross-over temperature; then, the interplay between quantum and thermal fluctuations yields some long time tails on the same time scale for both correlation functions. The real space transient diffusion coefficient is found to exceed its asymptotic Einstein value for most times in that regime. The limiting case of an infinitely short memory time is also investigated and is seen to produce weak divergences on a time scale which is small as compared to the other characteristic times.     

A renormalization group analysis of correlation functions for the dipole gas

We develop a renormalization group method for analyzing the generating functional for charge correlations of a dilute classical dipole gas. It is based on and extends the renormalization group analysis introduced by Brydges and Yau for the dipole gas partition function. Our method leads to systematic formulas for the large-distance behavior of correlation functions of all orders. We prove that in any dimensiond2, at any value>0 of the inverse temperature, and at sufficiently small activityz, the correlation functions exhibit at large distances the same behavior as for a vacuum (z=0), but with a new dielectric constant 1+ over which we have good control. The results proved here extend existing results on the two-point correlations to all higher correlations, and constitute a general confirmation of the fact that dipoles do not screen.     

Exact expressions for row correlation functions in the isotropicd=2 ising model

We present exact explicit expressions for the row spin-spin correlation functions _{00 n}0 in the isotropicd= 2 Ising model, in terms of elliptic integrals, forn 5. We also give a general structural formula for _{00 n}0.     

Molecular dynamics studies of thermal conductivity time correlation functions

The Green–Kubo time correlation function for the thermal conductivity in liquid argon is studied for a thermodynamic state close to the triple point by standard molecular dynamics simulations. The collective heat flux vector has been separated into contributions originated at the kinetic energy, the intermolecular potential and the pair virial function. Furthermore, the Green–Kubo time correlation functions have been broken down into partial n-body terms (n=1,2,3,4). The most important contribution to the thermal conductivity is represented by the auto correlation of the virial term. In contrast to other collective phenomena described by time correlation functions involving n-body terms, the partial Green–Kubo time correlation functions for the thermal conductivity are not affected by exponential long-time tails.     

Stress-stress correlation functions in lattice gases beyond Boltzmann's approximation

The complete time dependence of the stress-stress correlation functions in lattice gas cellular automata is calculated from the ring kinetic theory using numerical and analytical methods. This provides corrections, typically of 10–20%, to the usual molecular chaos calculations, where correlation functions decay exponentially. The resulting correlation function crosses over from an initial exponential decay to the long-time behavior calculated from mode coupling theory. The present theory, applied to the viscosity, accounts for a substantial part of the observed difference between the Boltzmann theory and simulations.     

Kinetic theory of hard spheres

Kinetic equations for the hard-sphere system are derived by diagrammatic techniques. A linear equation is obtained for the one-particle-one particle equilibrium time correlation function and a nonlinear equation for the one-particle distribution function in nonequilibrium. Both equations are nonlocal, noninstantaneous, and extremely complicated. They are valid for general density, since statistical correlations are taken into account systematically. This method derives several known and new results from a unified point of view. Simple approximations lead to the Boltzmann equation for low densities and to a modified form of the Enskog equation for higher densities.