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Equilibrating high-molecular-weight symmetric and miscible polymer blends with hierarchical back-mapping
Takahiro Ohkuma1, Kurt Kremer, Kostas Daoulas
1Max-Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. Central Research Division, Bridgestone Corporation, Kodaira, Tokyo 187-8531, Japan.
Summary
This study introduces a hierarchical backmapping strategy to efficiently equilibrate polymer alloy blends. The method uses coarse-grained models and sequential fine-graining for accurate simulations of polymer properties.
Area of Science:
- Polymer Physics
- Computational Materials Science
- Chemical Engineering
Background:
- Equilibrating polymer alloy samples is crucial for understanding their properties via computer simulations.
- Simulating high-molecular-weight polymer blends requires efficient methods for handling long molecular chains.
Purpose of the Study:
- To extend an efficient hierarchical backmapping strategy for equilibrating high-molecular-weight binary polymer blends.
- To enable accurate computer simulations of polymer alloy properties.
Main Methods:
- Coarse-graining polymers into a hierarchy of blob-based models with varying resolution.
- Sequential fine-graining and reinsertion of microscopic degrees of freedom.
- Molecular dynamics (MD) simulations with a push-off procedure for hard excluded volume recovery.
Main Results:
- Successfully demonstrated the backmapping strategy on polymer blends with varying miscibility.
- Validated equilibration by comparing chain conformations and liquid structure against reference data.
- Equilibrated large samples containing 500 chains, each with 1000 monomers.
Conclusions:
- The hierarchical backmapping strategy is effective for equilibrating complex polymer blends.
- This method facilitates accurate simulations of polymer alloys, aiding in both fundamental research and practical applications.
- Further methodological developments are possible for broader applicability.
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