Using force covariance to derive effective stochastic interactions in dissipative particle dynamics.
Artikel i vetenskaplig tidskrift, 2008

There exist methods for determining effective conservative interactions in coarse-grained particle-based mesoscopic simulations. The resulting models can be used to capture thermal equilibrium behavior, but the model system we study does not correctly represent transport properties. We suggest the use of force covariance to determine the full functional form of dissipative and stochastic interactions. We show that a combination of the RDF and a force covariance function can be used to determine all interactions in dissipative particle dynamics (DPD). Furthermore, we use the method to test whether the effective interactions in DPD can be adjusted to produce a force covariance consistent with the projection of a microscopic Lennard-Jones simulation. The results indicate that the DPD ansatz may not be consistent with the underlying microscopic dynamics. We discuss how this result relates to theoretical studies reported in the literature.

Författare

Anders Eriksson

Chalmers, Energi och miljö

Martin Nilsson Jacobi

Chalmers, Energi och miljö, Fysisk resursteori

Johan Nyström

Chalmers, Energi och miljö, Fysisk resursteori

Kolbjörn Tunström

Chalmers, Energi och miljö

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

1539-3755 (ISSN)

Vol. 77

Ämneskategorier

Fysik

DOI

10.1103/PhysRevE.77.016707