Thermal Behavior of Caged Silsesquioxane (POSS) Studied by Molecular Dynamics Simulations

Hiroshi Abe, Ryunosuke Note, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Junko Habasaki, Ikuyoshi Tomita

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


In order to simulate the thermal behavior of one of the most useful inorganic-organic hybrid materials, octa-functional polyhedral oligomeric silsesquioxane (POSS), molecular dynamics (MD) simulations of crystals of POSSs having methyl, i-butyl, and cyclopentyl substituents were performed using the universal force field. The crystal structures obtained by the MD calculations were in good agreement with those reported based on experimental results. On the basis of their molecular expansion behaviors, the lattice lengths were also evaluated, from which the expansion of each lattice length as a function of temperature was found to be dependent upon the substituents.

Original languageEnglish
Pages (from-to)845-851
Number of pages7
JournalJournal of Inorganic and Organometallic Polymers and Materials
Issue number4
Publication statusPublished - 2012 Jul 1


  • Inorganic-organic hybrid
  • Molecular dynamics simulations
  • Nanocomposite
  • Polyhedral oligomeric silsesquioxane
  • Thermal expansion

ASJC Scopus subject areas

  • Polymers and Plastics
  • Materials Chemistry


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