Perspective: Dissipative particle dynamics

Abstract

Dissipative particle dynamics (DPD) belongs to a class of models and computational algorithms developed to address mesoscale problems in complex fluids and soft matter in general. It is based on the notion of particles that represent coarse-grained portions of the system under study and allow, therefore, reaching time and length scales that would be otherwise unreachable from microscopic simulations. The method has been conceptually refined since its introduction almost twenty five years ago. This perspective surveys the major conceptual improvements in the original DPD model, along with its microscopic foundation, and discusses outstanding challenges in the field. We summarize some recent advances and suggest avenues for future developments.

Everything you always wanted to know about SDPD⋆ (⋆but were afraid to ask)

“…In relation to this point, it should be remarked that no formal link between a DPD particle, understood as a coarse-grained entity, and the underlying atomistic dynamics has been established so far [4] . The exact application of the Mori-Zwanzig projection formalism for the construction of coarse-graining (CG) dynamics has been limited so far to systems where the atoms are bonded together, e.g., membranes and molecules, but cannot be easily extended to unbonded atomistic systems, e.g., a liquid, where the very definition of CG variables is a challenging issue.…”

“…The numerical technique was introduced in 2003 by Español and Revenga [1] to remedy some deficiencies of the classical dissipative particle dynamics (DPD) [2][3][4] . Since then, it has been applied successfully to a wide range of problems in microfluidics [5] , nanofluidics [6] , colloidal suspensions [7][8] , blood [9][10] , tethered DNA [11] , and dilute polymeric solutions [12][13][14] .…”

“…Rather than providing a complete overview on the state-of-the-art applications and challenges of SDPD (for a very complete recent review of DPD and related formulations, see Ref. [4]), we will focus here on a didactic overview on both fundamental and technical aspects of the methodology, which, in our opinion, have generated some misunderstanding in the past years or have not been fully recognized.…”

New Methods for Understanding and Controlling the Self-Assembly of Reacting Systems Using Coarse-Grained Molecular Dynamics

“…The DPD potential is known to allow bond crossing given its "soft" interaction potential function 24 . A molecular mechanics approach is first used to qualitatively evaluate the three different models for their probability of unphysical bond crossing which is an indicator of unsuitability for glassy dynamics.…”

“…The coarse-grained beads in these models typically use an LJ-like non-bonded interaction. The nature of these "hardcore" models makes it suitable to study mechanical properties of cured epoxies since it allows for entanglements 24 . However, this very nature of "hardcore" models also makes them difficult for modeling reaction-induced phase separation (RIP) of toughened epoxies due to energetic traps that prevent phase separation.…”