Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir

TL;DR

This paper introduces a novel simulation method combining adaptive resolution schemes with fluctuating hydrodynamics to accurately model particle-continuum interactions, including thermal and density fluctuations, for complex molecular systems.

Contribution

It presents a new algorithm integrating AdResS with FHD, enabling physically consistent matter and energy exchange with thermal fluctuation modeling.

Findings

Algorithm accurately models density and thermal fluctuations.

Validates the approach with numerical tests.

Enables efficient simulation of complex biological membranes.

Abstract

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 work, we show a novel approach where the latest version of the adaptive resolution scheme (AdResS), with non-interacting 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.