Partition Function and Configurational Entropy in Non-Equilibrium States: A New Theoretical Model

Akira Takada (1, 2) , Reinhard Conradt (3, 4) , Pascal Richet (5)

1 Asahi Glass Co Ltd, Innovat Technol Res Ctr, Yokohama, Kanagawa 2218755, Japan
2 UCL, Dept Earth Sci, London WC1E 6BT, England
3 Rhein Westfal TH Aachen, Glass & Composites, D-52064 Aachen, Germany
4 ‎ Rhein Westfal TH Aachen, Inst Mineral Engn, D-52064 Aachen, Germany
5 IPGP (UMR_7154) - Institut de Physique du Globe de Paris

A new model of non-equilibrium thermodynamic states has been investigated on the basis of the fact that all thermodynamic variables can be derived from partition functions. We have thus attempted to define partition functions for non-equilibrium conditions by introducing the concept of pseudo-temperature distributions. These pseudo-temperatures are configurational in origin and distinct from kinetic (phonon) temperatures because they refer to the particular fragments of the system with specific energies. This definition allows thermodynamic states to be described either for equilibrium or non-equilibrium conditions. In addition; a new formulation of an extended canonical partition function; internal energy and entropy are derived from this new temperature definition. With this new model; computational experiments are performed on simple non-interacting systems to investigate cooling and two distinct relaxational effects in terms of the time profiles of the partition function; internal energy and configurational entropy.

Keywords: configurational entropy; thermodynamics; statistical mechanics; computer simulation

Domains: Sciences of the Universe [physics]

Akira Takada, Reinhard Conradt, Pascal Richet. Partition Function and Configurational Entropy in Non-Equilibrium States: A New Theoretical Model. Entropy, 2018, 20 (4), pp.218. ⟨10.3390/e20040218⟩. ⟨insu-02935199⟩