Hydrodynamics from dynamical non-equilibrium MD
| Autor: | Sergio Orlandini, Simone Meloni, Giovanni Ciccotti |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2011 |
| Předmět: |
Physics
Statistical Mechanics (cond-mat.stat-mech) Scalar (mathematics) FOS: Physical sciences d-nemd Observable Computational Physics (physics.comp-ph) Operator theory Mathematical Operators hydrodynamics Initial value problem Time average restrained md Statistical physics Physics - Computational Physics Condensed Matter - Statistical Mechanics |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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