Theory and simulation of open systems out of equilibrium
- 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.
| Author: | Roya Ebrahimi Viand, Felix Höfling, Rupert Klein, Luigi Delle Site |
|---|---|
| Document Type: | Article |
| Parent Title (English): | The Journal of Chemical Physics |
| Volume: | 153 |
| First Page: | 101102 |
| Year of first publication: | 2020 |
| DOI: | https://doi.org/10.1063/5.0014065 |
