A hybrid atomistic–continuum model for fluid flow using LAMMPS and OpenFOAM

Published: 1 August 2013| Version 1 | DOI: 10.17632/y4xyvkbgk9.1
Ian A. Cosden, Jennifer R. Lukes


Abstract A fully parallelized hybrid atomistic–continuum (HAC) model, built from the open source codes LAMMPS and OpenFOAM, is developed to resolve nanoscale features of fluid flow. The domain is decomposed into an atomistic domain, where individual atomic interactions are computed, and a continuum domain, where the Navier–Stokes equations are solved. The two domains are coupled through an overlap region in which the solutions in both domains are consistent. The accuracy of the HAC model is demonstrat... Title of program: HacFoam Catalogue Id: AEPC_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AEPC_v1_0; HacFoam; 10.1016/j.cpc.2013.03.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics