Mechanical response of two polyimides through coarse-grained molecular dynamics simulations

V. Sudarkodi, K. Sooraj, Nisanth N. Nair, Sumit Basu, Priya V. Parandekar, Nishant K. Sinha, Om Prakash, Tom Tsotsis

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Coarse-grained molecular dynamics (MD) simulations allow us to predict the mechanical responses of polymers, starting merely with a description of their molecular architectures. It is interesting to ask whether, given two competing molecular architectures, coarse-grained MD simulations can predict the differences that can be expected in their mechanical responses. We have studied two crosslinked polyimides PMR15 and HFPE52 - both used in high- temperature applications - to assess whether the subtle differences in their uniaxial stress-strain responses, revealed by experiments, can be reproduced by carefully coarse-grained MD models. The coarse graining procedure for PMR15 is outlined in this work, while the coarse grain forcefields for HFPE52 are borrowed from an earlier one (Pandiyan et al 2015 Macromol. Theory Simul. 24 513-20). We show that the stress-strain responses of both these polyimides are qualitatively reproduced, and important insights into their deformation and failure mechanisms are obtained. More importantly, the differences in the molecular architecture between the polyimides carry over to the differences in the stress-strain responses in a manner that parallels the experimental results. A critical assessment of the successes and shortcomings of predicting mechanical responses through coarse-grained MD simulations has been made.

Original languageEnglish
Article number025013
JournalModelling and Simulation in Materials Science and Engineering
Issue number2
StatePublished - Mar 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2018 IOP Publishing Ltd.


  • HFPE-52
  • PMR-15
  • coarse-grained molecular dynamics
  • polyimides
  • stressstrain response


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