A transient bond model for dynamic constraints in meso-scale coarse-grained systems
1Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya, Japan.
The Journal of Chemical Physics
|January 17, 2019
Summary
We developed a new simulation model for entangled polymers using transient bonds. This model accurately captures polymer dynamics and viscoelastic behavior without affecting equilibrium properties.
Area of Science:
- Polymer Physics
- Computational Materials Science
Background:
- Entangled polymer dynamics are governed by chain uncrossability.
- Existing models may require high computational cost for simulating these dynamics.
Purpose of the Study:
- To develop a coarse-grained simulation model for entangled polymers.
- To accurately represent dynamic constraints using transient bonds.
Main Methods:
- Constructed a RaPiD-type transient bond model, integrating concepts from the responsive particle dynamics (RaPiD) and multi-chain slip-spring models.
- Simulated polymer chains as single particles connected by transient bonds.
- Analyzed the relationship between model parameters and entangled polymer system parameters.
Main Results:
- Transient bonds modulate particle dynamics without altering equilibrium static properties.
- Demonstrated the influence of model parameters on linear viscoelastic and diffusion behaviors.
- Validated the model's ability to reproduce entangled polymer viscoelasticity.
Conclusions:
- The proposed transient bond model is effective for simulating entangled polymer dynamics.
- The model provides a computationally efficient approach to study polymer viscoelasticity.
- This work establishes a link between model parameters and physical properties of entangled polymers.
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