Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. We compute thermal conductivity by this new method and compare it with our own values obtained by the standard Green-Kubo method. The agreement is excellent.Comment: Submitted to the Journal of Chemical Physic

Viscosity in the escape-rate formalism

We apply the escape-rate formalism to compute the shear viscosity in terms of the chaotic properties of the underlying microscopic dynamics. A first passage problem is set up for the escape of the Helfand moment associated with viscosity out of an interval delimited by absorbing boundaries. At the microscopic level of description, the absorbing boundaries generate a fractal repeller. The fractal dimensions of this repeller are directly related to the shear viscosity and the Lyapunov exponent, which allows us to compute its values. We apply this method to the Bunimovich-Spohn minimal model of viscosity which is composed of two hard disks in elastic collision on a torus. These values are in excellent agreement with the values obtained by other methods such as the Green-Kubo and Einstein-Helfand formulas.Comment: 16 pages, 16 figures (accepted in Phys. Rev. E; October 2003

Chaos properties and localization in Lorentz lattice gases

The thermodynamic formalism of Ruelle, Sinai, and Bowen, in which chaotic properties of dynamical systems are expressed in terms of a free energy-type function - called the topological pressure - is applied to a Lorentz Lattice Gas, as typical for diffusive systems with static disorder. In the limit of large system sizes, the mechanism and effects of localization on large clusters of scatterers in the calculation of the topological pressure are elucidated and supported by strong numerical evidence. Moreover it clarifies and illustrates a previous theoretical analysis [Appert et al. J. Stat. Phys. 87, chao-dyn/9607019] of this localization phenomenon.Comment: 32 pages, 19 Postscript figures, submitted to PR

The Fractality of the Hydrodynamic Modes of Diffusion

Transport by normal diffusion can be decomposed into the so-called hydrodynamic modes which relax exponentially toward the equilibrium state. In chaotic systems with two degrees of freedom, the fine scale structure of these hydrodynamic modes is singular and fractal. We characterize them by their Hausdorff dimension which is given in terms of Ruelle's topological pressure. For long-wavelength modes, we derive a striking relation between the Hausdorff dimension, the diffusion coefficient, and the positive Lyapunov exponent of the system. This relation is tested numerically on two chaotic systems exhibiting diffusion, both periodic Lorentz gases, one with hard repulsive forces, the other with attractive, Yukawa forces. The agreement of the data with the theory is excellent

Thermodynamic time asymmetry in nonequilibrium fluctuations

We here present the complete analysis of experiments on driven Brownian motion and electric noise in a $RC$ circuit, showing that thermodynamic entropy production can be related to the breaking of time-reversal symmetry in the statistical description of these nonequilibrium systems. The symmetry breaking can be expressed in terms of dynamical entropies per unit time, one for the forward process and the other for the time-reversed process. These entropies per unit time characterize dynamical randomness, i.e., temporal disorder, in time series of the nonequilibrium fluctuations. Their difference gives the well-known thermodynamic entropy production, which thus finds its origin in the time asymmetry of dynamical randomness, alias temporal disorder, in systems driven out of equilibrium.Comment: to be published in : Journal of Statistical Mechanics: theory and experimen

Quantum fingerprints of classical Ruelle-Pollicot resonances

N-disk microwave billiards, which are representative of open quantum systems, are studied experimentally. The transmission spectrum yields the quantum resonances which are consistent with semiclassical calculations. The spectral autocorrelation of the quantum spectrum is shown to be determined by the classical Ruelle-Pollicot resonances, arising from the complex eigenvalues of the Perron-Frobenius operator. This work establishes a fundamental connection between quantum and classical correlations in open systems.Comment: 6 pages, 2 eps figures included, submitted to PR

Kinetics and thermodynamics of first-order Markov chain copolymerization

We report a theoretical study of stochastic processes modeling the growth of first-order Markov copolymers, as well as the reversed reaction of depolymerization. These processes are ruled by kinetic equations describing both the attachment and detachment of monomers. Exact solutions are obtained for these kinetic equations in the steady regimes of multicomponent copolymerization and depolymerization. Thermodynamic equilibrium is identified as the state at which the growth velocity is vanishing on average and where detailed balance is satisfied. Away from equilibrium, the analytical expression of the thermodynamic entropy production is deduced in terms of the Shannon disorder per monomer in the copolymer sequence. The Mayo-Lewis equation is recovered in the fully irreversible growth regime. The theory also applies to Bernoullian chains in the case where the attachment and detachment rates only depend on the reacting monomer

Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

We propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-like relation in terms of the variance of the so-called Helfand moment. This quantity, is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. We calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. We show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method.Comment: Submitted to the Journal of Chemical Physic

Deterministic diffusion in flower shape billiards

We propose a flower shape billiard in order to study the irregular parameter dependence of chaotic normal diffusion. Our model is an open system consisting of periodically distributed obstacles of flower shape, and it is strongly chaotic for almost all parameter values. We compute the parameter dependent diffusion coefficient of this model from computer simulations and analyze its functional form by different schemes all generalizing the simple random walk approximation of Machta and Zwanzig. The improved methods we use are based either on heuristic higher-order corrections to the simple random walk model, on lattice gas simulation methods, or they start from a suitable Green-Kubo formula for diffusion. We show that dynamical correlations, or memory effects, are of crucial importance to reproduce the precise parameter dependence of the diffusion coefficent.Comment: 8 pages (revtex) with 9 figures (encapsulated postscript

Transport and dynamics on open quantum graphs

We study the classical limit of quantum mechanics on graphs by introducing a Wigner function for graphs. The classical dynamics is compared to the quantum dynamics obtained from the propagator. In particular we consider extended open graphs whose classical dynamics generate a diffusion process. The transport properties of the classical system are revealed in the scattering resonances and in the time evolution of the quantum system.Comment: 42 pages, 13 figures, submitted to PR