Study of glass transition temperature (Tg) of novel stress-sensitive composites using molecular dynamic simulation

B. Koo, Y. Liu, J. Zou, Aditi Chattopadhyay, Lenore Dai

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


This study investigates the glass transition temperature (Tg) of novel stress-sensitive composites capable of detecting a damage precursor using molecular dynamics (MD) simulations. The molecular structures of a cross-linked epoxy network (which consist of epoxy resin, hardener and stress-sensitive material) have been simulated and experimentally validated. The chemical constituents of the molecular structures are di-glycidyl ether of bisphenol F (DGEBF: epoxy resin), di-ethylene tri-amine (DETA: hardener) and tris-(cinnamoyloxymethyl)-ethane (TCE: stress-sensitive material). The cross-linking degree is varied by manipulating the number of covalent bonds through tuning a cutoff distance between activated DGEBF and DETA during the non-equilibrium MD simulation. A relationship between the cross-linking degree and T gs has been studied numerically. In order to validate a proposed MD simulation framework, MD-predicted Tgs of materials used in this study have been compared to the experimental results obtained by the differential scanning calorimetry (DSC). Two molecular models have been constructed for comparative study: (i) neat epoxy (epoxy resin with hardener) and (ii) smart polymer (neat epoxy with stress-sensitive material). The predicted Tgs show close agreement with the DSC results.

Original languageEnglish (US)
Article number065018
JournalModelling and Simulation in Materials Science and Engineering
Issue number6
StatePublished - Sep 1 2014


  • crosslinking degree
  • glass transition temperature
  • mechanophore
  • molecular dynamics
  • thermosetting polymer

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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