Coarse-grained modelling of self-assembling poly(ethylene glycol)/poly(lactic acid) diblock copolymers

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Abstract

An implicit-solvent coarse-grained model for poly(ethylene glycol)/poly(lactic acid) (PEG/PLA) diblock copolymer is derived using the iterative Boltzmann inversion technique. The model is shown to be effective in reproducing the micellar core-shell structure of PEG/PLA diblock copolymer recently reported in experiments. Influence of block architecture on the aggregate morphology is investigated. Upon increasing the length of PLA block, the model predicts a morphological change from conventional spherical to anisotropic (e.g., lamellar or cylindrical) structure, in agreement with experimental findings. The current model is also noted to provide very rapid aggregation of the block copolymers, allowing observation of copolymer micelles in their equilibrium structures in a short simulation time.

Keywords

Coarse-grained simulations poly(ethylene glycol) poly(lactic acid) Copolymer micelles 

Notes

Acknowledgements

We appreciate very much the financial support from Mahasarakham University (grant year 2015). The Center of Excellence for Innovation in Chemistry (PERCH-CIC), Office of the Higher Education Commission, Ministry of Education, Thailand is also acknowledged.

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© Springer Science+Business Media B.V., part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of ScienceMahasarakham UniversityMaha SarakhamThailand

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