Speaker:

Prof. Dr. Giuseppe Milano, Modelling Lab for Nanostructures and Catalysis, University of Salerno, Italy

Abstract:

This recent hybrid particle-field technique combines molecular dynamics (MD) and self-consistent field theory (SCF). The main feature of the hybrid MD-SCF method is that the evaluation of the nonbonded forces between particle pairs is replaced by an evaluation of an external potential dependent on the local density. This framework allows developing coarse-grained models with chemical specificity but at the same time, using an efficient parallelization scheme, opens the possibility to simulate large-scale systems. The basic methodology and the theory will be presented and several applications (ranging from biomembranes to drug delivery and polymer composites) will be described.

Date:

Wednesday, 5 June 2013, 14:00

Venue:

Jülich Supercomputing Centre, Hörsaal, building 16.3, room 006

Announcement as pdf file: