Open Systems out of Equilibrium: Theory and Simulation

Abstract

We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibrium and translate its principles in the adaptive resolution molecular dynamics technique (AdResS). We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellent agreement of the stationary responses with 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.

arXiv commentpage 1-6 main manuscript with 3 figures, page 7-11 supplementary material with 4 figures

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Cited by in corpus (11)

• Perspective: How to overcome dynamical density functional theory
• Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
• Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir
• Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests
• Structure of liquid--vapor interfaces: perspectives from liquid state theory, large-scale simulations, and potential grazing-incidence X-ray diffraction
• Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
• Continuous demixing transition of binary liquids: finite-size scaling from the analysis of sub-systems
• Critical surface adsorption of confined binary liquids with locally conserved mass and composition
• Chemical potential and variable number of particles control the quantum state: Quantum oscillators as a showcase
• Dynamics of systems with varying number of particles: from Liouville equations to general master equations for open systems
• Open quantum systems beyond equilibrium: Lindblad equation and path integral molecular dynamics