We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable dynamical system. We then extend the class of non-equilibrium phenomena that can be studied by atomistic simulations to the case of complex initial conditions consisting in assigning a macroscopic value of a scalar or vector observable or a field. We illustrate the functioning of this method by applying it to the relaxation of an interface between two immiscible liquids. We have shown that our method generate unbiased results while this might not be the case for the often used short time average approach.
Hydrodynamics from dynamical non-equilibrium MD / Sergio, Orlandini; Meloni, Simone; Ciccotti, Giovanni. - 1332:(2011), pp. 77-95. (Intervento presentato al convegno 11th Granada Seminar on Computational and Statistical Physics tenutosi a La Herradura; SPAIN nel 13 September 2010 through 17 September 2010) [10.1063/1.3569488].
Hydrodynamics from dynamical non-equilibrium MD
MELONI, Simone;CICCOTTI, Giovanni
2011
Abstract
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable dynamical system. We then extend the class of non-equilibrium phenomena that can be studied by atomistic simulations to the case of complex initial conditions consisting in assigning a macroscopic value of a scalar or vector observable or a field. We illustrate the functioning of this method by applying it to the relaxation of an interface between two immiscible liquids. We have shown that our method generate unbiased results while this might not be the case for the often used short time average approach.File | Dimensione | Formato | |
---|---|---|---|
20 - orlandiniMeloniCiccotti.pdf
solo gestori archivio
Tipologia:
Documento in Pre-print (manoscritto inviato all'editore, precedente alla peer review)
Licenza:
Tutti i diritti riservati (All rights reserved)
Dimensione
2.74 MB
Formato
Adobe PDF
|
2.74 MB | Adobe PDF | Contatta l'autore |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.