In polyelectrolyte systems, the long-range Coulomb interactions dominate the behavior at large scales. Their competition with the short-range interactions between hydrophobic chain units and water molecules results in unique properties of polyelectrolyte solutions. The incorporation of electrostatic interactions (which represents a many-body problem) in computer simulations is a difficult task and various multi-scale simulation techniques exploiting different coarse-grain models and hierarchical back-mapping have been developed. We used the dissipative particle dynamics (DPD) and developed a suitable method for the parameterization of electric forces between slightly delocalized charges which enable successful emulation of properties of polyelectrolyte systems.
Schematic which illustrates the polymer model in DPD with explicit electrostatics. For more details see: Prochazka et al. Molecular Physics 114 (2016) 3077-3092.
Recently published studies
Dissipative particle dynamics simulations of polyelectrolyte self-assemblies. Methods with explicit electrostatics
The electrostatic co-assembly in non-stoichiometric aqueous mixtures of copolymers composed of one neutral water-soluble and one polyelectrolyte (either positively or negatively charged) block: a dissipative particle dynamics study
The self-assembly of copolymers with one hydrophobic and one polyelectrolyte block in aqueous media: a dissipative particle dynamics study
Dissipative Particle Dynamics Study of Electrostatic Self-Assembly in Aqueous Mixtures of Copolymers Containing One Neutral Water-Soluble Block and One Either Positively or Negatively Charged Polyelectrolyte Block