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.
Highlights
In spite of the fact that high-molar-mass copolymers containing a long and strongly hydrophobic block, such as a polystyrene, poly(methyl methacrylate), poly(1,4-butadiene) or polyisoprene block, and a comparably long water-soluble poly(acrylic or methacrylic acid), poly(2- or 4-vinylpyridine), poly(ethylene oxide) or polyoxazoline block are insoluble in aqueous media, experimentalists soon revealed that the stable aqueous dispersions of their self-assembled nanoparticles can be prepared indirectly [4,5,35,36,37,38,39,40] if the copolymer is first dissolved in a common solvent for both blocks, i.e., in an aqueous mixture rich in a suitable organic solvent
The main purpose of this critical review is to inform the broad community of polymer scientists on the coarse-grained dissipative particle dynamics (DPD) computer simulation method, with its impact on polymer science and on its contribution to the field of self-organisation and self-assembly of amphiphilic copolymers and polyelectrolytes
The enormous number of successful DPD studies on polymer systems and on processes of their spontaneous assembly and organisation show that DPD is robust and simultaneously versatile for studies of polymer systems
Summary
The self-assembly of amphiphilic block copolymers and the co-assembly of double hydrophilic block polyelectrolytes are important phenomena that have been studied by experimentalists, theoreticians and computer scientists for several decades [1,2,3,4,5,6,7,8,9,10,11,12,13,14]. Self- and co-assembled nanoparticles find numerous applications in biomedical fields, e.g., as carriers in the targeted delivery of drugs or genes in living organisms, as important agents in radiotherapy and photodynamic therapy and as promising biomarkers and biosensors [14,15,16,17,18,19,20,21,22,23,24,25] Their applications are increasing exponentially in other fields comprising various technologies and environmental applications. The decisive force driving the formation of polymeric micelles derives from the appreciable decrease in enthalpy upon the minimisation of unfavourable interactions of insoluble blocks with solvent molecules This contribution does not control the association number, shape or inner structure of the associates [41,42,43,44,45,46,47]. The main goal is to inform a broad community of polymer scientists on the advantages and benefits of coarse-grained computer modelling
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