Repository: Freie Universität Berlin, Math Department

Open Systems out of Equilibrium: Theory and Simulation

Viand, R. E. and Höfling, F. and Klein, R. and Delle Site, L. (2020) Open Systems out of Equilibrium: Theory and Simulation. J. Chem. Phys., 153 (10).

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We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibriumand translate its principles in the adaptive resolution molecular dynamics technique (AdResS).We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellentagreement of the stationary responses with results obtained from the simulation of a larger, locallyforced closed system. The encouraging results pave the way for a computational treatment of opensystems far from equilibrium framed in a well-established theoretical model that avoids possiblenumerical 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:2499
Deposited By: Ulrike Eickers
Deposited On:18 Feb 2021 10:26
Last Modified:24 Jan 2022 10:55

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