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Title: Equation-free methods for molecular dynamics: a lifting procedure
Authors: Frederix, Yves
Samaey, Giovanni
Vandekerckhove, Christophe
Roose, Dirk #
Issue Date: Sep-2007
Publisher: Wiley-VCH Verlag
Host Document: Proceedings in Applied Mathematics and Mechanics vol:7 issue:1 pages:2010003-2010004
Conference: International Congress on Industrial and Applied Mathematics edition:6 location:Zuerich, Switserland date:16-20 July 2007
Abstract: We present a lifting procedure for the initialization of Molecular dynamics simulations of dense fluids in the context of equation-free computing. As the macroscopic system description we use a smooth representation of the density and velocity profile using a kernel density estimation, of which the dimensionality is reduced via a spline fit. The proposed initialization procedure generates initial atom positions on a grid, as well as initial velocities, such that the desired macroscopic density and velocity profiles are well approximated. We illustrate the approach on a model problem, and point out some inherent caveats in the design of good lifting operators for molecular dynamics.
ISSN: 1617-7061
Publication status: published
KU Leuven publication type: IC
Appears in Collections:Numerical Analysis and Applied Mathematics Section
# (joint) last author

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