Crosslinking PMMA: Molecular dynamics investigation of the shear response

Kyoungmin Min, Meredith Silberstein, N. R. Aluru

Research output: Contribution to journalArticlepeer-review


Crosslinking can fundamentally change the mechanical properties of a linear glassy polymer. It has been experimentally observed that when lightly crosslinked, poly(methyl-methacrylate) (PMMA) has a characteristically more ductile response to mechanical loading than does linear PMMA despite having a higher glass transition temperature. Here, molecular dynamics (MD) simulations are used to investigate conformational and energetic differences between linear PMMA and lightly crosslinked PMMA under shear deformation. As consistent with experiments, crosslinked PMMA is found to have a reduced yield stress relative to linear PMMA. Using the probing capabilities of our explicit atom MD approach, it is observed that while the crosslinks have a minimal direct energy contribution to the total system, they can alter how the main chains conform to macroscopic loading. In crosslinked PMMA, the backbone aligns more with the direction of external loading, thereby reducing the force applied to (and associated deformation of) the polymer bonds.

Original languageEnglish (US)
Pages (from-to)444-449
Number of pages6
JournalJournal of Polymer Science, Part B: Polymer Physics
Issue number6
StatePublished - Mar 15 2014
Externally publishedYes


  • crosslinking
  • glassy polymers
  • mechanical properties
  • molecular dynamics
  • property relations
  • shear
  • structure

ASJC Scopus subject areas

  • Materials Chemistry
  • Polymers and Plastics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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