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Arm retraction dynamics of entangled star polymers: A forward flux sampling method study
Jian Zhu1, Alexei E Likhtman1, Zuowei Wang1
1Department of Mathematics and Statistics, University of Reading, Reading RG6 6AX, United Kingdom.
The Journal of Chemical Physics
|August 3, 2017
Summary
We developed an efficient simulation algorithm combining slip-spring (SS) and forward flux sampling (FFS) methods to study entangled star polymers. This approach overcomes computational challenges, enabling simulations of complex polymer dynamics previously inaccessible.
Area of Science:
- Polymer physics
- Computational materials science
- Rheology
Background:
- Simulating dynamics and rheology of entangled branched polymers is computationally challenging due to long relaxation times.
- Existing methods struggle with the exponentially increasing complexity as polymer molecular weight increases.
Purpose of the Study:
- To develop an efficient simulation algorithm for studying arm retraction dynamics in entangled star polymers.
- To overcome the limitations of direct brute-force simulations for strongly entangled systems.
Main Methods:
- Combined coarse-grained slip-spring (SS) model with the forward flux sampling (FFS) method.
- Validated the FFS reaction coordinate against direct shooting SS simulations for mildly entangled stars.
- Extended FFS to simulate strongly entangled stars (up to 16 entanglements) beyond brute-force accessibility.
Main Results:
- Successfully simulated terminal relaxation times and relaxation spectra for strongly entangled star polymers.
- Developed a method to construct experimentally measurable relaxation correlation functions (Φ(t) and G(t)).
- Demonstrated extension of the method to include constraint release (CR) effects in star polymer melts.
Conclusions:
- The combined SS-FFS algorithm provides an efficient route to study complex dynamics of entangled branched polymers.
- The method allows access to dynamics previously unattainable with direct simulation techniques.
- The approach is versatile and can be extended to include more complex physical phenomena like constraint release.
