Year: 2011
Type: conference-paper
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.
Source: AIP conference proceedings
DOI: 10.1063/1.3569488
Authors: Sergio Orlandini, Simone Meloni, Giovanni Ciccotti
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2020931375