The gaussian thermostat, phase space compression and the conjugate pairing rule

Denis J. Evans, A. Baranyai

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We recently proposed a possible variational principle for ergodic, nonequilibrium steady states (NESS) far from equilibrium (1991, Phys. Rev. Lett., 67, 2597). We provided computer simulation results in support of the hypothesis that in NESS with fixed internal energy, volume, number of particles and applied external field, the decrease of the volume of phase space which is accessible to the system is a local minimum with respect to variations in endogenous variables. This hypothesis is a microscopic and nonlinear generalization of the principle of minimum entropy production which is valid only for NESS close to equilibrium where both the local thermodynamic equilibrium and the Onsager reciprocal relations are valid. In the present paper, we point out that for a wide class of possible thermostatting mechanisms, the Gaussian thermostat minimizes the phase space compression. With respect to our variational principle, the Gaussian thermostat is therefore the optimal thermostat. Further, for this class of possible thermostats, the Gaussian thermostat is the only one which satisfies the recently discovered conjugate pairing rule.

Original languageEnglish
Pages (from-to)1209-1216
Number of pages8
JournalMolecular Physics
Volume77
Issue number6
DOIs
Publication statusPublished - Dec 20 1992

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Thermostats
thermostats
Entropy
Thermodynamics
Computer Simulation
variational principles
local thermodynamic equilibrium
internal energy
computerized simulation
entropy
Computer simulation

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

The gaussian thermostat, phase space compression and the conjugate pairing rule. / Evans, Denis J.; Baranyai, A.

In: Molecular Physics, Vol. 77, No. 6, 20.12.1992, p. 1209-1216.

Research output: Contribution to journalArticle

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