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PROCOPE

Hydrodynamic interactions in molecular systems

Partners / Grants

The project was funded by the German Academic Exchange Service DAAD and the French Ministry for Foreign Affaires MAE

The grant period was January 2001 until December 2003.

Outline

Within the German-French bilateral program, PROCOPE, sponsered by the German DAAD (Deutscher Akademischer Austauschdienst - German Academic Exchange Service) and the French MAE (Ministere des Affaires Etrangeres - Ministry for Foreign Affaires), the aim of the project is to understand the long range nature of the hydrodynamic interactions in molecular systems. To this aim large scale molecular dynamics (MD) computer simulations are performed for a single or a pair of Brownian particles (large, heavy particles) dissolved in a system of a simple liquid, modeled by a Lennard-Jones fluid. The key quantity which will provide insight into the hydrodynamic interactions is the friction tensor which reflects the cooperativity of the fluid. The computationally intensive simulations are carried out with the parallel MD program DMMD which was especially designed to simulate large systems on distributed memory parallel computers, e.g. the CRAY T3E-1200.

Publications

  • Kneller, G.; Sutmann, G.
    Scaling of the Memory Function and Brownian Motion. J. Chem. Phys. 120, 1667-1669 (2004), DOI: 10.1063/1.1642599
  • Kneller, G. R.; Hinsen, K.; Sutmann, G.
    Mass and size effects on the memory function of tracer particles. Journal of Chemical Physics, Vol. 118, No.2, pp. 5283-5286 (2003), DOI: 10.1063/1.1562620