Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications

Delle Site, Luigi; Praprotnik, Matej; Bell, John B.; Klein, Rupert

doi:10.1002/adts.201900232

Title: Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications

Journal Article · 18 March 2020 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.201900232 · OSTI ID:1761264

^[1]; Praprotnik, Matej ^[2]; Bell, John B. ^[3]; Klein, Rupert ^[1]

Freie Universität Berlin Institute of Mathematics Arnimallee 6, 14195 Berlin Germany
Laboratory for Molecular Modeling National Institute of Chemistry SI‐1001 Ljubljana, Slovenia &, Department of Physics Faculty of Mathematics and Physics University of Ljubljana SI‐1000 Ljubljana Slovenia
Lawrence Berkeley National Lab 1 Cyclotron Rd. Berkeley CA 94720 USA

Abstract This work is motivated by the goal of designing simulation software for technical devices that, at their functional core, rely on atomistic‐scale processes embedded in a larger‐scale fluid environment. The core of the problem is the conceptual and technical approach for coupling particle and continuum representations of a fluid. The state of the art for key aspects including physical modeling, mathematical formalization, computational implementation, and applications, is discussed and organized in a consistent picture across the relevant physical regimes.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1761264

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 5 Vol. 3; ISSN 2513-0390

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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