DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

Abstract

This review article is addressed to a broad community of polymer scientists. We outline and analyse the fundamentals of the dissipative particle dynamics (DPD) simulation method from the point of view of polymer physics and review the articles on polymer systems published in approximately the last two decades, focusing on their impact on macromolecular science. Special attention is devoted to polymer and polyelectrolyte self- and co-assembly and self-organisation and to the problems connected with the implementation of explicit electrostatics in DPD numerical machinery. Critical analysis of the results of a number of successful DPD studies of complex polymer systems published recently documents the importance and suitability of this coarse-grained method for studying polymer systems.

The viscosity of polyelectrolyte solutions and its dependence on their persistence length, concentration and solvent quality

“…This charge distribution model avoids the formation of artificial ionic pairs, which would lead to a singularity in the Coulomb interaction when their relative distance becomes zero. It has been used successfully in DPD simulations to model PEs brushes, 55 the self-assembly of PEs in aqueous media, 56 and adsorption processes of confined PEs. 57 Fig.…”

Polymeric Micellar Systems—A Special Emphasis on “Smart” Drug Delivery

“…The basic cross-linking strategy is the most susceptible. This can be accomplished by adding a polymerizable group to the block copolymer’s hydrophobic moiety or by introducing a polymerizable monomer to the micelle core that is then polymerized using a specific initiator [ 32 , 33 , 34 ]. The micelle core’s reduced free volume can occasionally have a negative impact on the capacity for drug loading.…”

Amphiphilic Block Copolymers: Their Structures, and Self-Assembly to Polymeric Micelles and Polymersomes as Drug Delivery Vehicles

“…It impacts the permeability of the shell and consequently alters the temporal rate of the drug release. Thus, functionalization of BCPs and ease in cross-linking of the core or shell influence the drug loading capacity and release the entrapped hydrophobic drugs [ 67 , 68 , 69 , 70 ]. In addition to this, core degraded micelles are also possible where the hydrophobic core degrades and shrinks while the shell is not affected.…”

“…Sometimes, the decrease in free volume of the micelle core may adversely affect the drug loading capacity. Likewise, the shell of micelles can be cross-linked and the core of the shell cross-linked micelle can disintegrate through degradation/good solvent resulting in nanocontainers as reported by several researchers [ 67 , 68 , 69 , 70 , 116 ]. Another way to alter micelle morphology/characteristics is to functionalize the chain ends of the soluble shells.…”