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Theory and simulation of open systems out of equilibrium (2020)

Ebrahimi Viand, Roya ; Höfling, Felix ; Klein, Rupert ; [et al.]

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Publication Date: 2021-02-23

Description: 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.

Language: English

Type: article , doc-type:article

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