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:
-
- 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. 2018.
"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 = {Tue Feb 06 00:00:00 EST 2018},
month = {Tue Feb 06 00:00:00 EST 2018}
}
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