A generalized method for parameterization of dissipative particle dynamics for variable bead volumes
Laboratory of Materials and Interface Chemistry, Department of Chemical Engineering and Chemistry,
Eindhoven University of Technology - P.O. Box 513, 5600MB, Eindhoven, The Netherlands
Received: 9 January 2013
Accepted: 15 May 2013
We present a generalized protocol to compute dissipative particle dynamics interaction parameters where beads may have variable (local) densities in the simulations. A generalized relationship for pair-wise interactions is derived and proof-of-concept simulations are performed. In this general relation, excess repulsions are related to the experimental Flory-Huggins parameters for any molar volume ratio of beads.
PACS: 02.70.Ns – Molecular dynamics and particle methods / 82.35.Lr – Physical properties of polymers
© EPLA, 2013