90
T. A. Deaton et al.
Fig. 3 Modeling ionic block copolymers with DPD. a The top box showing a smeared charge DPD
simulation with equal amounts of positively and negatively charged diblocks, and the bottom box
having excess positively charged chains [reproduced with permission of Ref. 130. b Morphological
phase diagrams of polyelectrolyte diblock copolymers for varying polyelectrolyte lengths (N A )
at different solvent ionic strengths [reproduced with permission of Refs. 133,135,136]. The cyan
and yellow beads represent the hydrophilic and hydrophobic block, respectively. Experimental
validation of the simulation results using deblock and triblock copolymers. c The mechanism
underlying PSVBP-core micelle dissociation then inversion to PMEMA-core micelle [reproduced
with permission of Ref. 139
of the ions for relatively short distances can be considered, but this comes at a
computational cost and a limitation on scalability.
3.4 Charge Incorporated Within Conservative Force
An implicit treatment of the electrostatics could be implemented without sacrificing
the computational efficiency of DPD. Li et al. developed an implicit solvent ionic
T. A. Deaton et al.
Fig. 3 Modeling ionic block copolymers with DPD. a The top box showing a smeared charge DPD
simulation with equal amounts of positively and negatively charged diblocks, and the bottom box
having excess positively charged chains [reproduced with permission of Ref. 130. b Morphological
phase diagrams of polyelectrolyte diblock copolymers for varying polyelectrolyte lengths (N A )
at different solvent ionic strengths [reproduced with permission of Refs. 133,135,136]. The cyan
and yellow beads represent the hydrophilic and hydrophobic block, respectively. Experimental
validation of the simulation results using deblock and triblock copolymers. c The mechanism
underlying PSVBP-core micelle dissociation then inversion to PMEMA-core micelle [reproduced
with permission of Ref. 139
of the ions for relatively short distances can be considered, but this comes at a
computational cost and a limitation on scalability.
3.4 Charge Incorporated Within Conservative Force
An implicit treatment of the electrostatics could be implemented without sacrificing
the computational efficiency of DPD. Li et al. developed an implicit solvent ionic