Regensburg 2004 – wissenschaftliches Programm

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SYPF: Physics of Foams

SYPF 5: Physics of Foams

SYPF 5.4: Poster

Dienstag, 9. März 2004, 14:30–16:30, C

Embedded atom porous structures studied via molecular dynamics simulations — •Igor Stankovic¹, Martin Kröger², and Siegfried Hess¹ — ¹Institute of Theoretical Physics, PN 7-1, Technical Universityof Berlin, Hardenbergstr. 36, D-10623 Berlin — ²Polymer Physics, ETH Zurich, ML H18, Sonneggstr. 3, CH-8092Zurich

We report about a modification of the embedded atoms model (EAM) used earlier to study bulk metals [1]. The modification concerns the controlled mismatch between overall number density and preferred embedding density. Molecular dynamics simulations are used to follow the phase separation of EAM particles evolving form a homogeneous configuration into porous structure. Evolution of the structure with the time is studied using pictures of configurations, structure factor, common neighbor analysis, and volume and surface analysis [2,3]. We demonstrate an application of EAM porous structures to study diffusion of a gas of short range attractive particles in porous media. Simulations of the evolution and drain in a single wall made of EAM particles with different values of cohesive and surface energies will be also presented.

1. I. Stankovic, M. Kröger, and S. Hess, Phys. Rev. E, accepted 2003.
2. J. F. M. Lodge and D. M. Heyes, J. Chem. Phys. 109, 7567 (1998).
3. I. Stankovic, M. Kröger, and S. Hess, Comput. Phys. Commun. 145, 371 (2002).