Molecular dynamics of open systems: construction of a mean-field particle reservoir

Abstract

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed.

arXiv commentaccepted as communication in Advanced Theory and Simulations

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• Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir
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• Continuous demixing transition of binary liquids: finite-size scaling from the analysis of sub-systems
• Determining the chemical potential via universal density functional learning
• Coupling particle-based reaction-diffusion simulations with reservoirs mediated by reaction-diffusion PDEs
• Dynamics of systems with varying number of particles: from Liouville equations to general master equations for open systems