Programs in Physics & Physical Chemistry
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|Manuscript Title: A Hybrid Atomistic-Continuum Model for Fluid Flow Using LAMMPS and OpenFOAM|
|Authors: Ian A. Cosden, Jennifer R. Lukes|
|Program title: HacFoam|
|Catalogue identifier: AEPC_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 184(2013)1958|
|Programming language: C++.|
|Computer: All capable of running Linux.|
|Operating system: Linux.|
|Has the code been vectorised or parallelized?: Parallelized with MPI|
|Keywords: LAMMPS, OpenFOAM, multiscale.|
External routines: MPI, LAMMPS (http://lammps.sandia.gov/), OpenFOAM (http://www.openfoam.org)
Nature of problem:
Continuum methods are often incapable of resolving features and flow patterns in confined nanoscale liquid flows. Macroscopic simulations are far out of reach of atomistic simulations. Combining the atomistic resolution of molecular dynamics with the reduced computational expense of traditional continuum numerical techniques for fluid flow would allow larger scale problems to be studied.
The domain is decomposed into an atomistic domain and a continuum domain. Molecular dynamics (LAMMPS) is used in the atomistic domain while the Navier-Stokes equations are solved (OpenFOAM) in the continuum domain. The two domains are coupled through an overlap region where the two solutions communicate. LAMMPS and OpenFOAM are combined into a single executable, in the form of an OpenFOAM solver named HacFoam.
HacFoam can vary from minutes, to days, to weeks depending on the size of the system, length of time simulated and number of processors used.
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