Dissipative Particle Dynamics Simulations of Polyelectrolyte Self-Assemblies. Methods with Explicit Electrostatics1, "Высокомолекулярные соединения. Серия С"

Abstract - This feature article is addressed to a broad community of polymer scientists, both theoreticians and experimentalists. We present several examples of our dissipative particle dynamics (DPD) simulations of self- and co-assembling polyelectrolyte systems to illustrate the power of DPD. In the first part, we briefly outline basic principles of DPD. Special emphasis is placed on the incorporation of explicit electrostatic forces into DPD, on their calibration with respect to the soft repulsion forces and on the use of DPD for studying the self-assembly of electrically charged polymer systems. At present, the method with explicit electrostatics is being used in a number of studies of the behavior of single polyelectrolyte chains, their interaction with other components of the system, etc. However, in DPD studies of self-assembly, which require high numbers of chains, only a few research groups use explicit electrostatics. Most studies of polyelectrolyte self-assembly are based on the “implicit solvent ionic strength” approach, which completely ignores the long-range character of electrostatic interactions, because their evaluation complicates and considerably slows down the DPD simulation runs. We aim at the analysis of the impact of explicit electrostatics on simulation results.