Thermodynamic and transport properties of Polyhedral Oligomeric Sislesquioxanes in poly(dimethylsiloxane)

Alberto Striolo*, Clare McCabe, Peter T. Cummings

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)

Abstract

Polyhedral oligomeric silsesquioxane (POSS) molecules when functionalized appropriately and dispersed in polymers show promise as monodisperse organic-inorganic hybrid nanocomposite materials characterized by superior mechanical properties. We report here molecular-simulation results for POSS-POSS radial distribution functions, potentials of mean force, and self-diffusion coefficients for POSS monomers dissolved in poly(dimethylsiloxane) in the temperature range of 300-1000 K. Our results demonstrate that it is possible to modulate the effective POSS-POSS interaction by increasing the temperature or by substituting the hydrogen atoms in the POSS monomer with methyl groups. In addition, our results indicate that the motion of POSS monomers dissolved in poly(dimethylsiloxane) follows a hopping mechanism.

Original languageEnglish
Pages (from-to)14300-14307
Number of pages8
JournalJournal of Physical Chemistry B
Volume109
Issue number30
DOIs
Publication statusPublished - 1 Aug 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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