Coarse-grained hydrodynamics from correlation functions

Palmer, Bruce

doi:10.1103/PhysRevE.97.022106

Coarse-grained hydrodynamics from correlation functions

Journal Article · 31 January 2018 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.97.022106· OSTI ID:1439678

Palmer, Bruce

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configuration from a molecular dynamics simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilbrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is applied to some simple hydrodynamic cases to determine the feasibility of applying this to realistic nanoscale systems.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1439678

Report Number(s):: PNNL-SA-115670; KJ0401000

Journal Information:: Physical Review E, Journal Name: Physical Review E Journal Issue: 2 Vol. 97; ISSN PLEEE8; ISSN 2470-0045

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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