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March 1, 1985Physical review. A, General physics23,766 citations

Canonical dynamics: Equilibrium phase-space distributions

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WHWilliam G. Hoover

Key Points

  • To construct a set of canonical and isothermal-isobaric dynamical equations that avoid time scaling while properly sampling equilibrium phase-space distributions.
  • Formulated extended phase-space equations of motion incorporating reduced distances, momenta, volume, and variables acting as thermodynamic friction coefficients.
  • Derived analytical steady-state probability densities and applied the framework to a one-dimensional classical harmonic oscillator model.
  • Established that the introduced thermodynamic friction coefficients yield exact Gaussian probability distributions at steady state.
  • Demonstrated that deviations from standard Newtonian dynamics in small physical systems can be quantitatively estimated from the friction coefficient distributions.

Abstract

Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did this by scaling time (with s) and distance (with V^1/D in D dimensions) through Lagrangian equations of motion. The dynamical equations describe the evolution of these two scaling variables and their two conjugate momenta pₒ and pₕ. Here we develop a slightly different set of equations, free of time scaling. We find the dynamical steady-state probability density in an extended phase space with variables x, pₗ, V, \. , and, where the x are reduced distances and the two variables \. and act as thermodynamic friction coefficients. We find that these friction coefficients have Gaussian distributions. From the distributions the extent of small-system non-Newtonian behavior can be estimated. We illustrate the dynamical equations by considering their application to the simplest possible case, a one-dimensional classical harmonic oscillator.

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Cite This Study

William G. Hoover (1985) studied this question.

synapsesocial.com/papers/69c7a2eae5198f84aa010cb8https://doi.org/10.1103/physreva.31.1695
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