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

10 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
Externally published	Yes

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
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",

month = jan,

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

language = "English (US)",

volume = "3",

pages = "334--346",

journal = "Computational Materials Science",

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TY - JOUR

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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DO - 10.1016/0927-0256(94)00074-M

M3 - Article

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EP - 346

JO - Computational Materials Science

JF - Computational Materials Science

IS - 3

ER -

Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

Abstract

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