Dissipative particle dynamics for coarse-grained models

TL;DR

This paper introduces a Dissipative Particle Dynamics-based method for adding solvent hydrodynamics to coarse-grained models, enabling more realistic simulations of polymers and nanopore flows.

Contribution

The authors develop DPDS, a fully off-lattice, solvent-inclusive method that integrates hydrodynamics into coarse-grained models without affecting equilibrium properties.

Findings

Successfully applied to polymer dynamics

Simulated electroosmotic flow through nanopores

Compatible with existing coarse-grained models

Abstract

We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully off-lattice method that allows straightforward incorporation of hydrodynamics at desired solvent viscosity, compressibility and solute diffusivity with any particle-based solute model. Solutes interact with the solvent only through the DPD thermostat, which ensures that the equilibrium properties of the solute system are not affected by the introduction of the DPD solvent. Thus, DPDS can be used as a replacement for traditional molecular dynamics thermostats such as Nos\'e-Hoover and Langevin. We demonstrate the applicability of DPDS on the case of polymer dynamics and electroosmotic flow through a nanopore. The method should be broadly useful as means to introduce hydrodynamics to existing coarse-grained models of molecules and soft materials.