Published In

Physical Review E

Document Type

Article

Publication Date

11-15-2017

Subjects

Nonequilibrium thermodynamics, Hamiltonian systems, Differential equations, Molecular dynamics

Abstract

Patra et al. [Int. J. Bifurcat. Chaos 26, 1650089 (2016)] recently showed that the time-averaged rates of entropy production and phase-space volume contraction are equal for several different molecular dynamics methods used to simulate nonequilibrium steady states in Hamiltonian systems with thermostated temperature gradients. This equality is a plausible statistical analog of the second law of thermodynamics. Here we show that those two rates are identically equal in a wide class of methods in which the thermostat variables z are determined by ordinary differential equations of motion (i.e., methods of the Nosé-Hoover or integral feedback control type). This class of methods is defined by three relatively innocuous restrictions which are typically satisfied in methods of this type

Description

This is the publisher's final PDF. Article appears in Physical Review A (http://pra.aps.org/) and is copyrighted by APS Journals (http://publish.aps.org/) and is available online http://dx.doi.org/10.1103/PhysRevE.96.052122

DOI

10.1103/PhysRevE.96.052122

Persistent Identifier

http://archives.pdx.edu/ds/psu/23941

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