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Updated: Oct 3, 2025
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Synthesis of Programmable Main-chain Liquid-crystalline Elastomers Using a Two-stage Thiol-acrylate Reaction
Published on: January 19, 2016
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Coarse-Grained Model of Thiol-Epoxy-Based Alternating Copolymers in Explicit Solvents
Shanlong Li1, Rui Cui1, Chunyang Yu1
1School of Chemistry & Chemical Engineering, Frontiers Science Center for Transformative Molecules, Shanghai Jiao Tong University, Shanghai 200240, China.
The Journal of Physical Chemistry. B
|February 18, 2022
Summary
We developed coarse-grained models for amphiphilic alternating copolymers (ACPs) and tetrahydrofuran (THF) to study self-assembly in THF/water mixtures. Increasing water content induced chain folding and phase separation, revealing solvent roles in self-assembly.
Area of Science:
- Polymer Science
- Computational Chemistry
- Materials Science
Background:
- The cosolvent method is common for amphiphilic alternating copolymer (ACP) self-assembly.
- The specific roles of good and selective solvents in this process are not well understood.
Purpose of the Study:
- To develop and validate coarse-grained (CG) models for thiol-epoxy-based ACPs and tetrahydrofuran (THF).
- To investigate the self-assembly behavior of ACPs in THF/water mixtures using these CG models.
Main Methods:
- Developed a CG model for thiol-epoxy-based ACPs compatible with the MARTINI water model.
- Created a three-bead CG model for THF as a good solvent.
- Validated CG models against experimental or atomistic simulation data for structural and thermodynamic properties.
- Simulated ACP self-assembly in THF/water mixtures with varying compositions.
Main Results:
- CG models accurately reproduced bulk density, radius of gyration, and solvation free energy.
- Observed chain folding and liquid-liquid phase separation as water fractions increased.
- Identified these behaviors as critical steps in the self-assembly process.
Conclusions:
- The developed CG models provide a reliable platform for studying ACP self-assembly in mixed solvents.
- This work elucidates the roles of different solvents in the self-assembly of amphiphilic copolymers.
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