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Dissipation in monotonic and non-monotonic relaxation to equilibrium.
Petersen, Charlotte F; Evans, Denis J; Williams, Stephen R.
Afiliación
  • Petersen CF; Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
  • Evans DJ; Department of Applied Mathematics, Research School of Physics and Engineering, Australian National University, Canberra ACT 0200, Australia.
  • Williams SR; Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
J Chem Phys ; 144(7): 074107, 2016 Feb 21.
Article en En | MEDLINE | ID: mdl-26896976
Using molecular dynamics simulations, we study field free relaxation from a non-uniform initial density, monitored using both density distributions and the dissipation function. When this density gradient is applied to colour labelled particles, the density distribution decays to a sine curve of fundamental wavelength, which then decays conformally towards a uniform distribution. For conformal relaxation, the dissipation function is found to decay towards equilibrium monotonically, consistent with the predictions of the relaxation theorem. When the system is initiated with a more dramatic density gradient, applied to all particles, non-conformal relaxation is seen in both the dissipation function and the Fourier components of the density distribution. At times, the system appears to be moving away from a uniform density distribution. In both cases, the dissipation function satisfies the modified second law inequality, and the dissipation theorem is demonstrated.

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2016 Tipo del documento: Article País de afiliación: Australia

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2016 Tipo del documento: Article País de afiliación: Australia