@article{EbrahimiViandHoeflingKleinetal., author = {Ebrahimi Viand, Roya and H{\"o}fling, Felix and Klein, Rupert and Delle Site, Luigi}, title = {Theory and simulation of open systems out of equilibrium}, series = {The Journal of Chemical Physics}, volume = {153}, journal = {The Journal of Chemical Physics}, doi = {10.1063/5.0014065}, pages = {101102}, abstract = {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 = {en} } @article{KleinEbrahimiViandHoeflingetal., author = {Klein, Rupert and Ebrahimi Viand, Roya and H{\"o}fling, Felix and Delle Site, Luigi}, title = {Nonequilibrium induced by reservoirs: Physico-mathematical model and numerical tests}, series = {Advances Theory and Simulation}, volume = {4}, journal = {Advances Theory and Simulation}, doi = {10.1002/adts.202100071}, pages = {2100071}, language = {en} }