Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

J. L. Faulon, Douglas A Loy, G. A. Carlson, K. J. Shea

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Phenylene- and terphenylene-bridged polysilsesquioxane networks are modeled using computer-aided structure elucidation and molecular-dynamics (MD) simulations. The models are matched with analytical results such as elemental analysis, solid-state 29Si NMR, and gas-sorption porosimetry. Models which are cross-linked in every direction in three-dimensional space do not contain pore volume and are rejected. Models which are cross-linked in only two dimensions fit well with all analytical data. In conclusion, the bridged polysilsesquioxane networks seem to be formed by an aggregation of two-dimensional structures covalently or hydrogen bonded together.

Original languageEnglish (US)
Pages (from-to)334-346
Number of pages13
JournalComputational Materials Science
Volume3
Issue number3
DOIs
StatePublished - 1995
Externally publishedYes

Fingerprint

Sorption
sorption
Molecular Dynamics Simulation
Hydrogen
Molecular dynamics
Aggregation
Two Dimensions
Agglomeration
Gases
Nuclear magnetic resonance
Model
molecular dynamics
solid state
porosity
Three-dimensional
nuclear magnetic resonance
Computer simulation
hydrogen
Chemical analysis
gases

ASJC Scopus subject areas

  • Chemistry(all)
  • Computer Science(all)
  • Mechanics of Materials
  • Materials Science(all)
  • Computational Mathematics
  • Physics and Astronomy(all)

Cite this

Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes. / Faulon, J. L.; Loy, Douglas A; Carlson, G. A.; Shea, K. J.

In: Computational Materials Science, Vol. 3, No. 3, 1995, p. 334-346.

Research output: Contribution to journalArticle

Faulon, J. L. ; Loy, Douglas A ; Carlson, G. A. ; Shea, K. J. / Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes. In: Computational Materials Science. 1995 ; Vol. 3, No. 3. pp. 334-346.
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