Proceedings in Applied Mathematics and Mechanics vol:7 issue:1 pages:2010003-2010004
International Congress on Industrial and Applied Mathematics edition:6 location:Zuerich, Switserland date:16-20 July 2007
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.