Next Article in Journal / Special Issue
Markov State Models for Rare Events in Molecular Dynamics
Previous Article in Journal / Special Issue
Malliavin Weight Sampling: A Practical Guide
Entropy 2014, 16(1), 233-257; doi:10.3390/e16010233
Review

Dynamical Non-Equilibrium Molecular Dynamics

1
 and 2,*
Received: 10 November 2013; in revised form: 26 November 2013 / Accepted: 16 December 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
View Full-Text   |   Download PDF [11005 KB, uploaded 27 December 2013]   |   Browse Figures
Abstract: In this review, we discuss the Dynamical approach to Non-Equilibrium Molecular Dynamics (D-NEMD), which extends stationary NEMD to time-dependent situations, be they responses or relaxations. Based on the original Onsager regression hypothesis, implemented in the nineteen-seventies by Ciccotti, Jacucci and MacDonald, the approach permits one to separate the problem of dynamical evolution from the problem of sampling the initial condition. D-NEMD provides the theoretical framework to compute time-dependent macroscopic dynamical behaviors by averaging on a large sample of non-equilibrium trajectories starting from an ensemble of initial conditions generated from a suitable (equilibrium or non-equilibrium) distribution at time zero. We also discuss how to generate a large class of initial distributions. The same approach applies also to the calculation of the rate constants of activated processes. The range of problems treatable by this method is illustrated by discussing applications to a few key hydrodynamic processes (the “classical” flow under shear, the formation of convective cells and the relaxation of an interface between two immiscible liquids).
Keywords: non-equilibrium; molecular dynamics; dynamical relaxation; hydrodynamics non-equilibrium; molecular dynamics; dynamical relaxation; hydrodynamics
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Ciccotti, G.; Ferrario, M. Dynamical Non-Equilibrium Molecular Dynamics. Entropy 2014, 16, 233-257.

AMA Style

Ciccotti G, Ferrario M. Dynamical Non-Equilibrium Molecular Dynamics. Entropy. 2014; 16(1):233-257.

Chicago/Turabian Style

Ciccotti, Giovanni; Ferrario, Mauro. 2014. "Dynamical Non-Equilibrium Molecular Dynamics." Entropy 16, no. 1: 233-257.


Entropy EISSN 1099-4300 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert