Repository: Freie Universität Berlin, Math Department

Theory and simulation of open systems out of equilibrium

Delle Site, Luigi and Klein, Rupert and Höfling, Felix and Viand, Roya Ebrahimi (2020) Theory and simulation of open systems out of equilibrium. J. Chem. Phys. (2020);, 153 (10). pp. 1-7. ISSN 101102

[img]
Preview
PDF
1MB

Official URL: https://doi.org/10.1063/5.0014065

Abstract

We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibrium and translate its principles in the adaptive resolution simulation molecular dynamics technique. We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellent agreement of the stationary responses with the results obtained from the simulation of a larger locally forced closed system. The encouraging results pave the way for a computational treatment of open systems far from equilibrium framed in a well-established theoretical model that avoids possible numerical artifacts and physical misinterpretations.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
ID Code:2436
Deposited By: Monika Drueck
Deposited On:25 May 2020 12:50
Last Modified:14 Sep 2020 05:06

Repository Staff Only: item control page