CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Using force covariance to derive effective stochastic interactions in dissipative particle dynamics.

Anders Eriksson (Institutionen för energi och miljö) ; 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)
Using force covariance to derive effective stochastic interactions in dissipative particle dynamics. Vol. 77 (2008), 1,
[Artikel, refereegranskad vetenskaplig]

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.



Denna post skapades 2009-01-30. Senast ändrad 2016-06-29.
CPL Pubid: 89470

 

Institutioner (Chalmers)

Institutionen för energi och miljö
Institutionen för energi och miljö, Fysisk resursteori

Ämnesområden

Fysik

Chalmers infrastruktur

Relaterade publikationer

Denna publikation ingår i:


Estimating Effective Interactions from Particle Trajectories