Multicompartment micellar aggregates of linear ABC amphiphiles in solvents selective for the C block: A Monte Carlo simulation

Yutian Zhu, Haizhou Yu, Yongmei Wang, Jie Cui, Weixin Kong, Wei Jiang

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

In the current study, we applied the Monte Carlo method to study the self-assembly of linear ABC amphiphiles composed of two solvophobic A and B blocks and a solvophilic C block. A great number of multicompartment micelles are discovered from the simulations and the detailed phase diagrams for the ABC amphiphiles with different block lengths are obtained. The simulation results reveal that the micellar structure is largely controlled by block length, solvent quality, and incompatibility between the different block types. When the B block is longer than or as same as the terminal A block, a rich variety of micellar structures can be formed from ABC amphiphiles. By adjusting the solvent quality or incompatibility between the different block types, multiple morphological transitions are observed. These morphological sequences are well explained and consistent with all the previous experimental and theoretical studies. Despite the complexity of the micellar structures and morphological transitions observed for the self-assembly of ABC amphiphiles, two important common features of the phase behavior are obtained. In general, the micellar structures obtained in the current study can be divided into zero-dimensional (sphere-like structures, including bumpy-surfaced spheres and sphere-on-sphere structures), one-dimensional (cylinder-like structures, including rod and ring structures), two-dimensional (layer-like structures, including disk, lamella and worm-like and hamburger structures) and three-dimensional (vesicle) structures. It is found that the micellar structures transform from low- to high- dimensional structures when the solvent quality for the solvophobic blocks is decreased. In contrast, the micellar structures transform from high- to low-dimensional structures as the incompatibility between different block types increases. Furthermore, several novel micellar structures, such as the CBABC five-layer vesicle, hamburger, CBA three-layer ring, wormlike shape with bumps on the sides, and disk shape with bumps on the edge, are predicted in this study. The formation pathways of ring, hamburger, and worm-like micelles are also examined and their formation mechanisms are well elucidated. © 2012 The Royal Society of Chemistry.
Original languageEnglish (US)
Pages (from-to)4695
JournalSoft Matter
Volume8
Issue number17
DOIs
StatePublished - 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was financially supported by the National Natural Science Foundation of China for Youth Science Funds (21104083), Major Program (50930001), Creative Research Groups (50621302) and Scientific Development Program of Jilin Province (201201007).

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics

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