# A Review on Molecular Simulations for the Rupture of Cross-Linked Polymer Networks

https://mdr.nims.go.jp/datasets/c3fe5856-fdfc-49ec-9bf1-0013f0c8ed5b

## File

- [A review on molecular simulations for the rupture of cross-linked polymer networks.pdf](https://mdr.nims.go.jp/filesets/ab5c1a37-88b9-453c-a4fa-98cde2a43586/download) ([Detail](https://mdr.nims.go.jp/filesets/ab5c1a37-88b9-453c-a4fa-98cde2a43586.md))

## Id

c3fe5856-fdfc-49ec-9bf1-0013f0c8ed5b

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-12T07:08:48.535353Z

## Updated at

2025-11-12T23:30:15.652015Z

## Published at

2025-11-12T23:22:07.892375Z

## Doi

https://doi.org/10.48505/nims.5898

## First published url

https://doi.org/10.1080/14686996.2025.2587391

## Date published

2025-12-31

## Recorded date published

2025-12-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: A Review on Molecular Simulations for the Rupture of Cross-Linked Polymer
    Networks
  title_type: original
  lang: en

## Description

- description: Molecular simulations provide a powerful means to unravel the complex
    relationships between network architecture and the mechanical response of polymer
    networks, with a particular emphasis on rupture and fracture phenomena. Although
    simulation studies focused on polymer network rupture remain relatively limited
    compared to the broader field, recent advances have enabled increasingly nuanced
    investigations that bridge molecular structures and macroscopic failure behaviors.
    This review surveys the evolution of molecular simulation approaches for polymer
    network rupture, from early studies on related materials to state-of-the-art methods.
    Key challenges – including mismatched spatial and temporal scales with experiments,
    the validity of coarse-grained models, the choice of simulation protocols and
    boundary conditions, and the development of meaningful structural descriptors
    – are critically discussed. Special attention is paid to the assumptions underlying
    universality, limitations of current methodologies, and the ongoing need for theoretically
    sound and experimentally accessible network characterization. Continued progress
    in computational techniques, model development, and integration with experimental
    insights will be essential for a deeper, predictive understanding of polymer network
    rupture.
  description_type: abstract
  lang: en

## Creator

- name: Yuichi Masubuchi
  role: author
  organization: Nagoya University
  department: Department of Materials Physics
- name: Takato Ishida
  role: author
- name: Yusuke Koide
  role: author
- name: Takashi Uneyama
  role: author

## Contact agent



## Publisher

organization: Taylor & Francis

## Managing organization



## Keyword

- subject: Polymers
  schema: not_defined
- subject: networks
  schema: not_defined
- subject: simulations
  schema: not_defined
- subject: rupture
  schema: not_defined
- subject: fracture
  schema: not_defined
- subject: toughness
  schema: not_defined
- subject: strength
  schema: not_defined
- subject: coarse-graining
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Science and Technology of Advanced Materials
  issn: '14686996'
  volume: '26'
  article_number: '2587391'

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## Fileset

- id: ab5c1a37-88b9-453c-a4fa-98cde2a43586
  filename: A review on molecular simulations for the rupture of cross-linked polymer
    networks.pdf
  content_type: application/pdf
  size: 3890342
  md5: d57ff43e922cbe815d4db2130cc6fb8c

## Thumbnail

fileset_id: ab5c1a37-88b9-453c-a4fa-98cde2a43586
filename: A review on molecular simulations for the rupture of cross-linked polymer
  networks.pdf