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On the microscopic foundation of dissipative particle dynamics

Anders Eriksson ; Martin Nilsson Jacobi (Institutionen för energi och miljö, Fysisk resursteori) ; Johan Nyström (Institutionen för energi och miljö, Fysisk resursteori) ; Kolbjörn Tunström (Institutionen för energi och miljö)
Europhysics Letters (0295-5075). Vol. 86 (2009), 4,
[Artikel, refereegranskad vetenskaplig]

Mesoscopic-particle-based fluid models, such as dissipative particle dynamics, are usually assumed to be coarse-grained representations of an underlying microscopic fluid. A fundamental question is whether there exists a map from microscopic particles in these systems to the corresponding coarse-grained particles, such that the coarse-grained system has the same bulk and transport properties as the underlying system. In this letter, we investigate the coarse-graining of microscopic fluids using a Voronoi-type projection that has been suggested in several studies. The simulations show that the projection fails in defining coarse-grained particles that have a physically meaningful connection to the microscopic fluid. In particular, the Voronoi projection produces identical coarse-grained equilibrium properties when applied to systems with different microscopic interactions and different bulk properties. © EPLA, 2009

Nyckelord: molecular-dynamics, simulations, fluid, suspensions, systems

Denna post skapades 2010-08-20. Senast ändrad 2016-06-29.
CPL Pubid: 124946


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Institutioner (Chalmers)

Institutionen för fysik (GU) (GU)
Institutionen för energi och miljö, Fysisk resursteori
Institutionen för energi och miljö



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