Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids
Yingrui Shang1, Changwoo Do1, William T Heller1
1Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
The Journal of Chemical Physics
|October 23, 2025
Summary
Ionic liquids (ILs) alter Pluronic block copolymer micelle formation by expanding the core, with less polar ILs and moderate tail lengths promoting growth. This study uses efficient coarse-grained simulations to understand these interactions.
Area of Science:
- Materials Science and Engineering
- Computational Chemistry
- Polymer Science
Background:
- Pluronic block copolymers (poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide)) self-assemble into amphiphilic micelles in aqueous solutions.
- Ionic liquids (ILs) can modify Pluronic micelle properties, including stability and size, but atomistic simulations are computationally expensive.
Purpose of the Study:
- To investigate the impact of two classes of ionic liquids (1-alkyl-3-methylimidazolium and 1-alkyl-3-methylpyrrolidinium) on Pluronic block copolymer micellization using coarse-grained simulations.
- To explore the effects of IL concentration and alkyl chain length on micelle structure and properties.
- To develop an efficient simulation model for large-scale Pluronic/IL systems.
Main Methods:
- Coarse-grained simulations employing a minimal implicit-solvent model.
- Investigation of 1-alkyl-3-methylimidazolium ([CnC1im]) and 1-alkyl-3-methylpyrrolidinium ([CnC1pyrr]) ionic liquids.
- Analysis of varying IL concentrations and alkyl group lengths (tail lengths).
Main Results:
- Ionic liquids expand the micelle core by embedding their tails within the poly(propylene oxide) blocks, increasing overall micelle size.
- Less polar ILs and moderate IL tail lengths (C8-C10) promote more significant micellar growth; longer tails lead to folding and steric hindrance, limiting expansion.
- Block copolymer chains pack more closely with longer-tailed ILs, but individual polymer random coil size is not necessarily reduced.
Conclusions:
- The minimal implicit-solvent coarse-grained model effectively reproduces experimental trends in Pluronic/IL systems at reduced computational cost.
- Insights into Pluronic/IL interactions inform potential applications in drug delivery, cosmetics, food, and environmental engineering.
- The study provides a deeper understanding of how IL structure influences copolymer self-assembly.
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