Hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid

Published: 1 August 2013| Version 1 | DOI: 10.17632/yhs5dk4wrh.1
Contributors:
F.E. Mackay,
S.T.T. Ollila,
C. Denniston

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Long-range hydrodynamic interactions have been implemented into the open-source molecular dynamics package, LAMMPS, though the creation of a fix, lb_fluid. These interactions are treated by interpolating the MD particle density onto a discrete lattice, which is then coupled to the fluid. A thermal lattice-Boltzmann algorithm is used to model the fluid, which includes mass and momentum conserving noise, providing a thermostat for both the particles and the fluid. Title of program: fix_lb_fluid Catalogue Id: AEPH_v1_0 Nature of problem The inclusion of long-range hydrodynamic effects into molecular dynamics simulations requires the presence of an explicit solvent. Currently, the only option for incorporating such a solvent into a LAMMPS [1] simulation is the explicit inclusion of each of the individual solvent molecules. This is obviously quite computationally intensive, and for large system sizes can quickly become impractical. Versions of this program held in the CPC repository in Mendeley Data AEPH_v1_0; fix_lb_fluid; 10.1016/j.cpc.2013.03.024

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