Correlation between Kolmogorov-Sinai entropy and self-diffusion coefficient in simple fluids

According to the van der Waals picture, attractive and repulsive forces play distinct roles in the structure of simple fluids. Here, we examine their roles in dynamics; specifically, in the degree of deterministic chaos using the Kolmogorov-Sinai (KS) entropy rate and the spectra of Lyapunov exponents. With computer simulations of three-dimensional Lennard-Jones and Weeks-Chandler-Andersen fluids, we find repulsive forces dictate these dynamical properties, with attractive forces reducing the KS entropy at a given thermodynamic state. Regardless of interparticle forces, the maximal Lyapunov exponent is intensive for systems ranging from 200 to 2000 particles. Our finite-size scaling analysis also shows that the KS entropy is both extensive (a linear function of system-size) and additive. Both temperature and density control the "dynamical chemical potential," the rate of linear growth of the KS entropy with system size. At fixed system-size, both the KS entropy and the largest exponent exhibit a maximum as a function of density. We attribute the maxima to the competition between two effects: as particles are forced to be in closer proximity, there is an enhancement from the sharp curvature of the repulsive potential and a suppression from the diminishing free volume and particle mobility. The extensivity and additivity of the KS entropy and the intensivity of the largest Lyapunov exponent, however, hold over a range of temperatures and densities across the liquid and liquid-vapor coexistence regimes.

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Extensivity and additivity of the Kolmogorov-Sinai entropy for simple fluids

Das

Costa

Green

2017

Phys. Rev. E

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Chaotic Properties of Systems with Markov Dynamics

2005

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We present a general approach for computing the dynamic partition function of a continuous-time Markov process. The Ruelle topological pressure is identified with the large deviation function of a physical observable. We construct for the first time a corresponding finite Kolmogorov-Sinai entropy for these processes. Then, as an example, the latter is computed for a symmetric exclusion process. We further present the first exact calculation of the topological pressure for an N-body stochastic interacting system, namely, an infinite-range Ising model endowed with spin-flip dynamics. Expressions for the Kolmogorov-Sinai and the topological entropies follow.

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Correlation between Kolmogorov-Sinai entropy and self-diffusion coefficient in simple fluids

Cited by 2 publications

References 20 publications

Extensivity and additivity of the Kolmogorov-Sinai entropy for simple fluids

Extensivity and additivity of the Kolmogorov-Sinai entropy for simple fluids

Chaotic Properties of Systems with Markov Dynamics

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