Nonequilibrium thermodynamics and nose-hoover dynamics

Massimiliano Esposito, Takaaki Monnai

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    We show that systems driven by an external force and described δiS = KbD[f(t, γ(t)) 7∥ fs (t, γs (t)) fr eq (ζ(t)] ≥ 0 by Nose-Hoover dynamics allow for a consistent nonequilibrium thermodynamics description when the thermostatted variable is initially assumed in a state of canonical equilibrium. By treating the "real" variables as the system and the thermostatted variable as the reservoir, we establish the first and second law of thermodynamics. As for Hamiltonian systems, the entropy production can be expressed as a relative entropy measuring the system-reservoir correlations established during the dynamics.

    Original languageEnglish
    Pages (from-to)5144-5147
    Number of pages4
    JournalJournal of Physical Chemistry B
    Volume115
    Issue number18
    DOIs
    Publication statusPublished - 2011 May 12

      Fingerprint

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Materials Chemistry
    • Surfaces, Coatings and Films

    Cite this