Dissipative particle dynamics simulation study on the mechanisms of self-assembly of large multimolecular micelles from amphiphilic dendritic multiarm copolymers

Wang, Yuling; Бин, Ли; Zhou, Yongfeng; Lu, Zhong‐Yuan; Yan, Deyue

doi:10.1039/c3sm27396b

Cited by 78 publications

(77 citation statements)

References 77 publications

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“…Although polymeric micelles as drug carriers have been extensively investigated, it is still highly demanded to make an in-depth and thorough understanding of the complex morphological change of drug loaded polymeric micelles. Depending on block copolymer composition, ionizable blocks, interaction parameter between the blocks, solvent quality, temperature and pH, not only spherical micelles but also bilayers, rods, cylinders and vesicles can be formed [8,9]. Therefore, it is important to investigate the micelle formation mechanism research of drug carriers, which can assist us to understand the morphological structure changes of drug carriers from a microscopic perspective.…”

Section: Introductionmentioning

confidence: 98%

Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Yan

Zhu

Zhou

et al. 2015

Colloids and Surfaces B: Biointerfaces

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Section: Introductionmentioning

confidence: 98%

Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Yan

Zhu

Zhou

et al. 2015

Colloids and Surfaces B: Biointerfaces

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“…[28][29][30][31][32][33][34][35][36] Dissipative Particle Dynamic (DPD) is one of powerful computer simulation tools to study the self-assembly of block copolymers. [37][38][39][40][41][42] Recently, the method has also been developed for the systems containing chemical reaction. [43][44][45][46][47] Lu et al employed a reasonable physical reaction model to investigate the surface-initiated polymerization within the DPD framework.…”

Section: Introductionmentioning

confidence: 99%

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Huang

Wang

et al. 2016

Soft Matter

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Polymerization-induced self-assembly is a one-pot route to produce concentrated dispersions of block copolymer nano-objects. Herein, dissipative particle dynamics simulations with a reaction model were employed to investigate the behaviors of polymerization-induced self-assembly. The polymerization kinetics in the polymerization-induced self-assembly were analyzed by comparing with solution polymerization. It was found that the polymerization rate enhances in the initial stage and decreases in the later stage. In addition, the effects of polymerization rate, length of macromolecular initiators, and concentration on the aggregate morphologies and formation pathway were studied. The polymerization rate and the length of the macromolecular initiators are found to have a marked influence on the pathway of the aggregate formations and the final structures. Morphology diagrams were mapped correspondingly. A comparison between simulation results and experimental findings is also made and an agreement is shown. This work can enrich our knowledge about polymerization-induced self-assembly.

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“…Dissipative particle dynamics (DPD) is a wellestablished mesoscopic dynamics method 23,24 utilizing the bead -spring model of a polymer fluid. It was used for studying the general features of microstructure formation in diblock, [25][26][27][28][29] triblock, 30, 31 multiblock, 32-34 multiarm, 35 and cyclic 36 copolymers, as well as for visualizing expectable morphologies for several specific diblock [37][38][39][40][41] and multiblock 42 copolymer systems. These are only a few of many recent references to DPD applications, not to mention studies in which block copolymers were confined in thin films or adsorbed at liquid/liquid and liquid/solid interfaces or subjected to cross-linking and other chemical transformations.…”

Section: Introductionmentioning

confidence: 99%

Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

Гаврилов

Kudryavtsev

Chertovich

2013

The Journal of Chemical Physics

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Phase diagrams for monodisperse and polydisperse diblock copolymer melts and a random multiblock copolymer melt are constructed using dissipative particle dynamics simulations. A thorough visual analysis and calculation of the static structure factor in several hundreds of points at each of the diagrams prove the ability of mesoscopic molecular dynamics to predict the phase behavior of polymer systems as effectively as the self-consistent field-theory and Monte Carlo simulations do. It is demonstrated that the order-disorder transition (ODT) curve for monodisperse diblocks can be precisely located by a spike in the dependence of the mean square pressure fluctuation on χN, where χ is the Flory-Huggins parameter and N is the chain length. For two other copolymer types, the continuous ODTs are observed. Large polydispersity of both blocks obeying the Flory distribution in length does not shift the ODT curve but considerably narrows the domains of the cylindrical and lamellar phases partially replacing them with the wormlike micelle and perforated lamellar phases, respectively. Instead of the pure 3d-bicontinuous phase in monodisperse diblocks, which could be identified as the gyroid, a coexistence of the 3d phase and cylindrical micelles is detected in polydisperse diblocks. The lamellar domain spacing D in monodisperse diblocks follows the strong-segregation theory prediction, D∕N(1∕2) ~ (χN)(1∕6), whereas in polydisperse diblocks it is almost independent of χN at χN < 100. Completely random multiblock copolymers cannot form ordered microstructures other than lamellas at any composition.

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Dissipative particle dynamics simulation study on the mechanisms of self-assembly of large multimolecular micelles from amphiphilic dendritic multiarm copolymers

Cited by 78 publications

References 77 publications

Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

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