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Publication

Title:Hydrodynamics From Dynamical Non‐equilibrium MD
Authors:Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti, 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.
ICHEC Project:Nanoscale thermal transport
Publication:AIP Conference Proceedings 1332, no. 1 (2011):doi:10.1063/1.3569488
URL: http://proceedings.aip.org/resource/2/apcpcs/1332/1/77_1?isAuthorized=no
Keywords: D-NEMD, restrained MD, hydrodynamics
Status: Published

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