Deterministic time-reversible thermostats: chaos, ergodicity, and the zeroth law of thermodynamics

Puneet Kumar Patraa,, Julien Clinton Sprottb, William Graham Hooverc and Carol Griswold Hooverc

aAdvanced Technology Development Center, Indian Institute of Technology Kharagpur, Kharagpur, India; bDepartment of Physics, University of Wisconsin-Madison, Madison, WI, USA; cRuby Valley Research Institute, Ruby Valley, NV, USA

(Received 21 January 2015; accepted 3 March 2015)


The relative stability and ergodicity of deterministic time-reversible thermostats, both singly and in coupled pairs, are assessed through their Lyapunov spectra. Five types of thermostat are coupled to one another through a single Hooke’s-law harmonic spring. The resulting dynamics shows that three specific thermostat types, Hoover–Holian, Ju–Bulgac, and Martyna–Klein–Tuckerman, have very similar Lyapunov spectra in their equilibrium four-dimensional phase spaces and when coupled in equilibrium or nonequilibrium pairs. All three of these oscillator-based thermostats are shown to be ergodic, with smooth analytic Gaussian distributions in their extended phase spaces (coordinate, momentum, and two control variables). Evidently these three ergodic and time-reversible thermostat types are particularly useful as statistical-mechanical thermometers and thermostats. Each of them generates Gibbs’ universal canonical distribution internally as well as for systems to which they are coupled. Thus they obey the zeroth law of thermodynamics, as a good heat bath should. They also provide dissipative heat flow with relatively small nonlinearity when two or more such temperature baths interact and provide useful deterministic replacements for the stochastic Langevin equation.

Ref: P. K. Patra, J. C. Sprott, W. G. Hoover, and C. G. Hoover, Molecular Physics 113 2862-2872 (2015)

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