Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization

Stephen E. Rankin; Leo J. Kasehagen; Christopher W. Macosko; Alon V. McCormick; Gary M. Wieber

Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization

Stephen E. Rankin, Leo J. Kasehagen, Christopher W. Macosko, Alon V. McCormick, Gary M. Wieber

Research output: Contribution to conference › Paper › peer-review

2 Scopus citations

Abstract

We describe a kinetic Monte Carlo model for copolymer structure development from organoalkoxysilanes. Strong polymerization nonidealities dictate that such a technique be used. Capillary gas chromatography and silicon NMR data illustrate the prevalence of cyclic species and the need for the described model. While maintaining consistency with previously reported nonidealities and features of alkoxysilane polymerization, the model also accommodates extensive cyclization. The model permits not only isolated rings but also polycyclic and cage-like species to form. A simplified application of the model (with isolated three-membered rings) predicts a bond conversion at gelation closer to the experimental value for tetraethoxysilane than previous models.

Original language	English
Pages	1821-1825
Number of pages	5
State	Published - 1997
Event	Proceedings of the 1997 55th Annual Technical Conference, ANTEC. Part 3 (of 3) - Toronto, Can Duration: Apr 27 1997 → May 2 1997

Conference

Conference	Proceedings of the 1997 55th Annual Technical Conference, ANTEC. Part 3 (of 3)
City	Toronto, Can
Period	4/27/97 → 5/2/97

ASJC Scopus subject areas

General Chemical Engineering
Polymers and Plastics

Cite this

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title = "Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization",

abstract = "We describe a kinetic Monte Carlo model for copolymer structure development from organoalkoxysilanes. Strong polymerization nonidealities dictate that such a technique be used. Capillary gas chromatography and silicon NMR data illustrate the prevalence of cyclic species and the need for the described model. While maintaining consistency with previously reported nonidealities and features of alkoxysilane polymerization, the model also accommodates extensive cyclization. The model permits not only isolated rings but also polycyclic and cage-like species to form. A simplified application of the model (with isolated three-membered rings) predicts a bond conversion at gelation closer to the experimental value for tetraethoxysilane than previous models.",

author = "Rankin, {Stephen E.} and Kasehagen, {Leo J.} and Macosko, {Christopher W.} and McCormick, {Alon V.} and Wieber, {Gary M.}",

year = "1997",

language = "English",

pages = "1821--1825",

note = "Proceedings of the 1997 55th Annual Technical Conference, ANTEC. Part 3 (of 3) ; Conference date: 27-04-1997 Through 02-05-1997",

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TY - CONF

T1 - Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization

AU - Rankin, Stephen E.

AU - Kasehagen, Leo J.

AU - Macosko, Christopher W.

AU - McCormick, Alon V.

AU - Wieber, Gary M.

PY - 1997

Y1 - 1997

N2 - We describe a kinetic Monte Carlo model for copolymer structure development from organoalkoxysilanes. Strong polymerization nonidealities dictate that such a technique be used. Capillary gas chromatography and silicon NMR data illustrate the prevalence of cyclic species and the need for the described model. While maintaining consistency with previously reported nonidealities and features of alkoxysilane polymerization, the model also accommodates extensive cyclization. The model permits not only isolated rings but also polycyclic and cage-like species to form. A simplified application of the model (with isolated three-membered rings) predicts a bond conversion at gelation closer to the experimental value for tetraethoxysilane than previous models.

AB - We describe a kinetic Monte Carlo model for copolymer structure development from organoalkoxysilanes. Strong polymerization nonidealities dictate that such a technique be used. Capillary gas chromatography and silicon NMR data illustrate the prevalence of cyclic species and the need for the described model. While maintaining consistency with previously reported nonidealities and features of alkoxysilane polymerization, the model also accommodates extensive cyclization. The model permits not only isolated rings but also polycyclic and cage-like species to form. A simplified application of the model (with isolated three-membered rings) predicts a bond conversion at gelation closer to the experimental value for tetraethoxysilane than previous models.

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M3 - Paper

AN - SCOPUS:0030647035

SP - 1821

EP - 1825

T2 - Proceedings of the 1997 55th Annual Technical Conference, ANTEC. Part 3 (of 3)

Y2 - 27 April 1997 through 2 May 1997

ER -

Kinetic Monte Carlo model with extensive cyclization for inorganic/organic copolymerization

Abstract

Conference

ASJC Scopus subject areas

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