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Computational indentation in highly cross-linked polymer networks.

Manoj Kumar Maurya1, Céline Ruscher2, Debashish Mukherji3

  • 1Department of Mechanical Engineering, Indian Institute of Technology Kanpur, Kanpur UP 208016, India.

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Computational indentation reveals how highly cross-linked polymers (HCPs) harden. This study correlates local bond breaking and network rearrangement with small-scale mechanics in HCPs, offering new insights into their properties.

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Area of Science:

  • Polymer Science
  • Materials Science
  • Computational Mechanics

Background:

  • Indentation is a key technique for probing polymer mechanics, linking microstructure to mechanical response.
  • Studies often focus on soft polymers like hydrogels and elastomers, with less attention on highly cross-linked polymers (HCPs).
  • The complex network structure of HCPs significantly influences their physical properties, necessitating focused investigation.

Purpose of the Study:

  • To investigate the structure-property relationship in highly cross-linked polymer (HCP) networks.
  • To establish correlations between local bond breaking, network rearrangement, and small-scale mechanical behavior in HCPs.
  • To compare computational indentation results with established elastic-plastic deformation models.

Main Methods:

  • Utilized computational indentation on a generic model of highly cross-linked polymer networks.
  • Analyzed local bond breaking events within the polymer network during simulated indentation.
  • Examined network rearrangement processes under applied indentation stress.

Main Results:

  • Established a direct correlation between local bond breaking, network rearrangement, and the resulting small-scale mechanics.
  • Observed that highly cross-linked polymers exhibit hardening behavior upon indentation.
  • Results were consistent with predictions from elastic-plastic deformation models.

Conclusions:

  • Computational indentation provides a valuable method for understanding structure-property relationships in HCPs.
  • The mechanical response of HCPs during indentation is governed by bond breaking and network rearrangement.
  • HCPs demonstrate a distinct hardening phenomenon under indentation, consistent with elastic-plastic deformation.