A combined experimental and computational study on the material properties of shape memory polyurethane

Cuili Zhang, Jinlian Hu, Fenglong Ji, Ying Fan, Yan Liu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

16 Citations (Scopus)

Abstract

A type of shape memory polyurethane with 60 wt% hard segments (SMPU60) was prepared. Its material properties were tested by dynamic mechanical analysis (DMA) and Instron, and simulated using fully atomistic molecular dynamics (MD). The glass transition temperature (T g) of SMPU60 determined by DMA is 316 K, which is slightly lower than that estimated through MD simulations (T g=328 K) , showing the calculated T g is in good agreement with experimental data. A complex hydrogen bonding network was revealed with the calculation of radial distribution functions (RDFs). The C=O···H bond is the predominant hydrogen-bonding interaction. With increasing temperature, both the hydrogen bonding and the moduli decreased, and the dissociation of intermolecular hydrogen bonding induced the decrease of the moduli.
Original languageEnglish
Pages (from-to)1263-1271
Number of pages9
JournalJournal of Molecular Modeling
Volume18
Issue number4
DOIs
Publication statusPublished - 1 Apr 2012

Keywords

  • Dynamic mechanical analysis
  • Fully atomistic molecular dynamics
  • Material property
  • Polyurethane

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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