Featured in The Journal of Chemical Physics
Translating the theoretical model of Bergman and Lebowitz yields a novel simulation approach for open systems out of equilibrium
News from Sep 10, 2020
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.
R. Ebrahimi Viand, F. Höfling, R. Klein, and L. Delle Site, Theory and simulation of open systems out of equilibrium, J. Chem. Phys. 153, 101102 (2020).