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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. Configurations from a molecular dynamics simulation or other atomistic simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilibrium 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 demonstrated on a discrete particle simulation of diffusion with a spatially dependent diffusion coefficient. Correlation functions are calculated from the particle simulation and the spatially varying diffusion coefficient is recovered using a fitting procedure.

Authors:
ORCiD logo [1]
  1. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1511269
Report Number(s):
PNNL-SA-127413
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review. E, Statistical, Nonlinear, Biological, and Soft Matter Physics
Additional Journal Information:
Journal Volume: 97; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
HPC

Citation Formats

Palmer, Bruce J. Coarse-Grained Hydrodynamics from Correlation Functions. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.97.022106.
Palmer, Bruce J. Coarse-Grained Hydrodynamics from Correlation Functions. United States. https://doi.org/10.1103/PhysRevE.97.022106
Palmer, Bruce J. Tue . "Coarse-Grained Hydrodynamics from Correlation Functions". United States. https://doi.org/10.1103/PhysRevE.97.022106.
@article{osti_1511269,
title = {Coarse-Grained Hydrodynamics from Correlation Functions},
author = {Palmer, Bruce J.},
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. Configurations from a molecular dynamics simulation or other atomistic simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilibrium 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 demonstrated on a discrete particle simulation of diffusion with a spatially dependent diffusion coefficient. Correlation functions are calculated from the particle simulation and the spatially varying diffusion coefficient is recovered using a fitting procedure.},
doi = {10.1103/PhysRevE.97.022106},
url = {https://www.osti.gov/biblio/1511269}, journal = {Physical Review. E, Statistical, Nonlinear, Biological, and Soft Matter Physics},
number = 2,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}

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