Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

J. L. Faulon; D. A. Loy; G. A. Carlson; K. J. Shea

doi:10.1016/0927-0256(94)00074-M

Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

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

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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 language	English (US)
Pages (from-to)	334-346
Number of pages	13
Journal	Computational Materials Science
Volume	3
Issue number	3
DOIs	https://doi.org/10.1016/0927-0256(94)00074-M
State	Published - Jan 1995

ASJC Scopus subject areas

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

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10.1016/0927-0256(94)00074-M

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title = "Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes",

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.",

author = "Faulon, {J. L.} and Loy, {D. A.} and Carlson, {G. A.} and Shea, {K. J.}",

note = "Funding Information: This work was supportedi n part by the United StatesD epartmento f Energy under contractN o. DE-AC04-76DP00789.",

year = "1995",

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doi = "10.1016/0927-0256(94)00074-M",

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T1 - Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

AU - Faulon, J. L.

AU - Loy, D. A.

AU - Carlson, G. A.

AU - Shea, K. J.

N1 - Funding Information: This work was supportedi n part by the United StatesD epartmento f Energy under contractN o. DE-AC04-76DP00789.

PY - 1995/1

Y1 - 1995/1

N2 - 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.

AB - 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.

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Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

Abstract

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