Simulation of a Particle Domain in a Continuum, Fluctuating Hydrodynamics Reservoir

In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this Letter, we show a novel approach where the latest version of the adaptive resolution scheme (AdResS), with noninteracting tracers as particles' reservoir, is combined with a fluctuating hydrodynamics (FHD) solver. The resulting algorithm, supported by a solid mathematical model, allows for a physically consistent exchange of matter and energy between the particle domain and its fluctuating continuum reservoir. Numerical tests are performed to show the validity of the algorithm. Differently from previous algorithms of the same kind, the current approach allows for simulations where, in addition to density fluctuations, also thermal fluctuations can be accounted for, thus large complex molecular systems, as, for example, hydrated biological membranes in a thermal field, can now be efficiently treated.

Automated summary

This article introduces a novel approach that combines the adaptive resolution scheme with a fluctuating hydrodynamics solver to couple the particle domain with its embedding environment. The algorithm allows for a physically consistent exchange of matter and energy and has been validated through numerical tests. Compared to previous algorithms, this approach can efficiently handle complex molecular systems.