Theory and simulation of open systems out of equilibrium
Roya Ebrahimi Viand, Felix Höfling, Rupert Klein, Luigi Delle Site
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.
Topics & Concepts
Statistical physicsOpen system (computing)Computer scienceThermalThermal equilibriumComputer simulationOpen sourceClassical mechanicsPhysicsSimulationThermodynamicsProgramming languageSoftwareAdvanced Thermodynamics and Statistical MechanicsField-Flow Fractionation TechniquesPhase Equilibria and Thermodynamics