Electrostatic co-assembly

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.

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