Using dissipative particle dynamics to model polymeric systems

This chapter reviews the principles and applications of dissipative particle dynamics (DPD) as a coarse‑grained simulation technique for polymeric systems. It begins by outlining the multiscale structural and dynamical complexity of polymers, which spans many orders of magnitude in time and length and makes fully atomistic simulations impractical. DPD is introduced as a mesoscale, momentum‑conserving method in which soft beads represent groups of atoms or Kuhn segments and interact via conservative, dissipative, and random forces chosen to preserve hydrodynamics and impose a thermostat. The Groot-Warren formulation is described in detail, including soft repulsive bead-bead interactions, spring and FENE bond potentials for flexible and semiflexible chains, and additional segment-segment repulsions to suppress unphysical chain crossing in entangled melts. Electrostatic interactions in ion‑containing polymers are then incorporated through smeared charge distributions and Ewald‑type treatments, with discussion of charge assignment strategies for quenched and annealed polyelectrolytes and the delicate balance between Coulombic and excluded‑volume forces. Parametrization strategies are presented that map DPD repulsion parameters onto Flory-Huggins interaction parameters and experimental compressibilities, with extensions to mixtures of beads of different sizes and densities. The second part of the chapter surveys DPD applications: polymer solutions and melts across concentration regimes; self‑assembly of block copolymers into micelles, vesicles, and complex nanoparticles; electrostatic co‑assembly of oppositely charged polyelectrolytes into interpolyelectrolyte complexes; and polymer behavior at interfaces and under 1D-3D confinement, including adsorption, slit pores, and emulsion droplets. The authors close by highlighting both the power and limitations of DPD, emphasizing the need for physically sound coarse‑graining and parametrization, and pointing to future developments such as improved electrostatics, adaptive‑resolution schemes, and data‑driven parameter optimization to extend DPD’s role in designing advanced polymeric materials.

• K. Procházka, K. Šindelka, Z. Limpouchová, M. Lísal: Using dissipative particle dynamics to model polymeric systems. Computational Methods for the Multiscale Modeling of Soft Matter, Part One – Soft matter modeling methods, pp. 3-35, edited by P. Carbone and N. Clarke; Methods in Molecular and Materials Modeling Book Series, series editor R. Catlow; Elsevier, 2026. ISBN: 978-0-443-27314-8. DOI