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IAS Seminar "Hybrid Particle-Field Theoretic Molecular Dynamics Simulations"

begin
05.Jun.2013 14:00
end
05.Jun.2013 15:00
venue
Jülich Supercomputing Centre, Hörsaal, building 16.3, room 006
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:
 Hybrid Particle-Field Theoretic Molecular Dynamics Simulations (PDF, 29 kB)

Anyone interested is cordially invited to participate in this seminar.


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