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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.

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Author:Roya Ebrahimi Viand, Felix Höfling, Rupert Klein, Luigi Delle Site
Document Type:Article
Parent Title (English):The Journal of Chemical Physics
First Page:101102
Year of first publication:2020
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