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Mathematical model suitable for efficient simulation of thin semi-flexible polymers in complex environments.

Jiří Pešek¹, Pieter Baerts, Bart Smeets

¹KU Leuven, BIOSYST-MeBioS, Kasteelpark Arenberg 30, B-3001 Leuven, Belgium. jiri.pesek@biw.kuleuven.be.

|March 10, 2016

Summary

This study introduces a new simulation method for semi-flexible polymers using deformable segments. It reveals a novel cooperative relaxation behavior in polymers, enhancing our understanding of their elasticity.

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Assembly and Characterization of Polyelectrolyte Complex Micelles

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Area of Science:

Polymer Physics
Computational Materials Science

Background:

Simulating semi-flexible polymers typically involves simplified models like bead-spring or rigid rods.
These models present limitations in accurately capturing complex polymer behaviors such as tension transport and elasticity.

Purpose of the Study:

To propose an alternative computational model for simulating semi-flexible polymers.
To investigate the elasticity and tension transport properties of polymers using this new model.
To identify and describe novel dynamic regimes in polymer relaxation.

Main Methods:

Developed a simulation approach utilizing deformable cylindrical segments as the fundamental polymer units.
Implemented constraints to maintain polymer chain integrity while allowing segment length variation.
Analyzed the relaxation dynamics of polymers from an elongated state.

Main Results:

The deformable segment model successfully simulates tension transport and elasticity.
A new cooperative regime was identified during the relaxation of fully elongated polymers.
The model offers a more nuanced representation compared to traditional bead-rod compromises.

Conclusions:

The deformable cylindrical segment model provides a powerful alternative for polymer simulations.
This approach enhances the ability to study polymer elasticity and complex relaxation dynamics.
The discovery of the cooperative regime offers new insights into polymer behavior.