Hamiltonian dynamics of thermostated systems: Two-temperature heat-conducting ϕ4 chains

We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches “work” at equilibrium, their application to many-body nonequilibrium simulations can fail to provide a proper flow of heat. All the Ha...

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Veröffentlicht in:The Journal of chemical physics 2007-04, Vol.126 (16)
Hauptverfasser: Hoover, Wm. G., Hoover, Carol G.
Format: Artikel
Sprache:eng
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Zusammenfassung:We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches “work” at equilibrium, their application to many-body nonequilibrium simulations can fail to provide a proper flow of heat. All the Hamiltonian formulations considered here are applied to the same prototypical two-temperature “ϕ4” model of a heat-conducting chain. This model incorporates nearest-neighbor Hooke’s-Law interactions plus a quartic tethering potential. Physically correct results, obtained with the isokinetic Gaussian and Nosé-Hoover thermostats, are compared with two other Hamiltonian results. The latter results, based on constrained Hamiltonian thermostats, fail to model correctly the flow of heat.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2720839