Repository: Freie Universität Berlin, Math Department

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

Gholami, A. and Klein, R. and Delle Site, L. (2022) Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir. Phys. Rev. Lett., 129 (23).

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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.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
ID Code:2903
Deposited By: Ulrike Eickers
Deposited On:01 Mar 2023 15:56
Last Modified:01 Mar 2023 15:56

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