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Coarse-Grained Simulation Model for Crystalline Polymer Solids by Using Breakable Bonds.

Takashi Uneyama¹

¹JST-PRESTO, and Department of Materials Physics, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa, Nagoya 464-8603, Japan.

The Journal of Physical Chemistry. B

|December 17, 2024

Summary

This summary is machine-generated.

We developed a coarse-grained simulation model for crystalline polymers. This model accurately reproduces the yield behavior of these materials under stress, offering insights into their mechanical properties.

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Area of Science:

Materials Science
Computational Chemistry
Polymer Physics

Background:

Mechanical properties of crystalline polymers are dictated by lamellar structures.
Fine-scale molecular models are computationally intensive for studying these properties.
Coarse-grained models offer a more efficient approach.

Purpose of the Study:

To develop a highly coarse-grained simulation model for crystalline polymer solids.
To investigate the mechanical properties and deformation behavior of lamellar polymer structures.
To reproduce the characteristic yield behavior observed in crystalline polymers.

Main Methods:

Modeling crystalline polymers using highly coarse-grained particles, with sizes comparable to crystalline layer thickness.
Representing network structures with soft, ductile bonds for rubber-like regions and hard, brittle bonds for crystalline regions.
Performing uniaxial elongation simulations to observe material response under strain.

Main Results:

Observed breakage of crystalline layers into pieces under increasing strain.
Identified nonaffine and collective motions of broken crystalline fragments.
Successfully reproduced yield behaviors characteristic of crystalline polymer solids.

Conclusions:

The proposed coarse-grained model effectively simulates the mechanical response of crystalline polymers.
The model captures the complex interplay between bond types and deformation in lamellar structures.
This approach provides a computationally efficient method for studying polymer solid mechanics.