Probing High-Pressure Structural Evolution in Polyurea with in Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations

Tyler Eastmond, Jing Hu, Vahidreza Alizadeh, Rostislav Hrubiak, Jay Oswald, Alireza Amirkhizi, Pedro Peralta

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Polyurea, an elastomer with a phase-segregated microstructure, has been proven as an effective coating in defense applications. To gain a more complete understanding of the high-pressure atomic-level morphology of these phases and to validate molecular dynamics (MD) simulations, multi-angle energy-dispersive X-ray diffraction experiments were performed in situ up to pressures of ∼6 GPa at room temperature. Structure factors were obtained and compared to MD simulations with an average error of less than 5% between major peak positions. The first sharp diffraction peak shifted from 4.56 Å to lower d-spacing with pressure, indicating compression between hard segments. This was further supported by the behavior of a peak at ∼3.86 Å from the pair distribution function (PDF), suspected to represent π-stacking and separation between soft segments. Compression within the hard segments themselves is minimal as low-r peaks in the PDF are not greatly affected by pressure.

Original languageEnglish (US)
Pages (from-to)597-608
Number of pages12
JournalMacromolecules
Volume54
Issue number2
DOIs
StatePublished - Jan 26 2021

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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