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Molecular Entanglement and Electrospinnability of Biopolymers

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Multipoint segmental repulsive potential for entangled polymer simulations with dissipative particle dynamics.

Nobuyuki Iwaoka¹, Katsumi Hagita², Hiroshi Takano³

¹Department of Creative Engineering, Tsuruoka College, National Institute of Technology, 104 Sawada, Inooka, Tsuruoka, Yamagata 997-8511, Japan.

The Journal of Chemical Physics

|September 24, 2018

Summary

This summary is machine-generated.

A new multipoint segmental repulsive potential (MP-SRP) model accurately simulates entangled polymers using dissipative particle dynamics (DPD). This advanced model captures equilibrium properties and entanglement behaviors, offering a versatile tool for polymer simulations.

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Area of Science:

Polymer Physics
Computational Chemistry
Materials Science

Background:

Simulating entangled polymers is crucial for understanding material properties.
Existing segmental repulsive potential (SRP) models in dissipative particle dynamics (DPD) face limitations in reproducing equilibrium properties.
Previous SRP models often induce excessive excluded volume, deviating from established DPD models.

Purpose of the Study:

To develop an improved SRP model for DPD simulations of entangled polymers.
To address the limitations of single-point SRP interactions by introducing a multipoint approach.
To ensure the new model accurately reproduces equilibrium and dynamic properties of polymer melts.

Main Methods:

Development of a multipoint segmental repulsive potential (MP-SRP) model.
Parameterization of the MP-SRP model by analyzing topology violations, thermodynamic properties, and polymer structure.
Simulation of two distinct DPD polymers using the MP-SRP model.
Calculation of the slowest relaxation time and shear relaxation modulus to assess entanglement dynamics.

Main Results:

The MP-SRP model successfully reproduces the equilibrium properties of original DPD polymers.
MP-SRP introduces a cylindrical effective excluded bond volume, overcoming limitations of previous models.
The model accurately captures entangled behaviors in polymer melts for various polymer types.
Calculated relaxation times and shear moduli align with expectations for entangled polymer systems.

Conclusions:

The proposed MP-SRP model provides a robust and accurate method for simulating entangled polymers within the DPD framework.
This model overcomes previous limitations and can be applied to a wide range of DPD polymers.
MP-SRP offers a valuable tool for computational studies of polymer dynamics and material properties.