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Nonequilibrium Molecular Dynamics of Classical Fluids

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Molecular Liquids: New Perspectives in Physics and Chemistry

Part of the book series: NATO ASI Series ((ASIC,volume 379))

Abstract

Nonequilibrium systems in thermodynamic steady states can be studied by computer simulation, and the calculated transport coefficients are in agreement with results obtained by equilibrium methods. The basic algorithms are discussed. Although they require the incorporation of a thermostatting procedure, the resulting equations of motion are time-reversible. The observed macroscopic irreversibility is a consequence of the Lyapunov instability of the system measured by the spectrum of Lyapunov exponents. The phase-space distribution does not remain smooth and well-behaved but collapses onto a multifractal strange attractor in phase space with an information dimension smaller than the phase-space dimension. The attractor even remains fractal if it is projected onto a subspace spanned only by phase-space variables which are not directly affected by the computer thermostat. This is demonstrated for boundary-driven planar Couette flow, for which the number of variables associated with the thermostatted boundary can be made small.

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Author information

Authors and Affiliations

  1. Institute for Experimental Physics, University of Vienna, Boltzmanngasse 5, A-1090, Vienna, Austria

    H. A. Posch

  2. Department of Applied Science, University of California at Davis/Livermore and Lawrence Livermore National Laboratory, California, 94550, USA

    W. G. Hoover

Authors
  1. H. A. Posch
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  2. W. G. Hoover
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Editor information

Editors and Affiliations

  1. Departamento de Química, Universidade de Coimbra, Coimbra, Portugal

    José J. C. Teixeira-Dias

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Posch, H.A., Hoover, W.G. (1992). Nonequilibrium Molecular Dynamics of Classical Fluids. In: Teixeira-Dias, J.J.C. (eds) Molecular Liquids: New Perspectives in Physics and Chemistry. NATO ASI Series, vol 379. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-2832-2_30

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  • DOI: https://doi.org/10.1007/978-94-011-2832-2_30

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-5258-0

  • Online ISBN: 978-94-011-2832-2

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