par Hoover, William Graham;Posch, Harald H.A.;Holian, Brad Lee;Gillan, M.J.;Mareschal, Michel 
;Massobrio, Carlo
Référence Molecular simulation, 1, 1-2, page (79-86)
Publication Publié, 1987
;Massobrio, CarloRéférence Molecular simulation, 1, 1-2, page (79-86)
Publication Publié, 1987
Article révisé par les pairs
| Résumé : | Nose's Hamiltonian mechanics makes possible the efficient simulation of irreversible flows of mass, momentum and energy. Such flows illustrate the paradox that reversible microscopic equations of motion underlie the irreversible behavior described by the second law of thermodynamics. This generic behavior of molecular many-body systems is illustrated here for the simplest possible system, with only one degree of freedom: a one-body Frenkel-Kontorova model for isothermal electronic conduction. This model system, described by Nose-Hoover Hamiltonian dynamics, exhibits several interesting features: (1) deterministic and reversible equations of motion; (2) Lyapunov instability, with phase-space offsets increasing exponentially with time; (3) limit cycles; (4) dissipative conversion of work (potential energy) into heat (kinetic energy); and (5) phase-space contraction, a characteristic feature of steady irreversible flows. The model is particularly instructive in illustrating and explaining a paradox associated with steady-state statistical mechanics: the Gibbs entropy of a nonequilibrium steady state decreases continuously to minus infinity. © 1987, Taylor & Francis Group, LLC. All rights reserved. |
