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Title: Coarse-grained hydrodynamics from correlation functions

Abstract

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.

Authors:
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1439678
Report Number(s):
PNNL-SA-115670
Journal ID: ISSN 2470-0045; PLEEE8; KJ0401000
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 97; Journal Issue: 2; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Power Grid Modeling; High Performance Computings

Citation Formats

Palmer, Bruce. Coarse-grained hydrodynamics from correlation functions. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.97.022106.
Palmer, Bruce. Coarse-grained hydrodynamics from correlation functions. United States. doi:10.1103/PhysRevE.97.022106.
Palmer, Bruce. Thu . "Coarse-grained hydrodynamics from correlation functions". United States. doi:10.1103/PhysRevE.97.022106.
@article{osti_1439678,
title = {Coarse-grained hydrodynamics from correlation functions},
author = {Palmer, Bruce},
abstractNote = {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.},
doi = {10.1103/PhysRevE.97.022106},
journal = {Physical Review E},
issn = {2470-0045},
number = 2,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}

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