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Statistical modeling and Monte Carlo studies of silicone‐carbon resins
Author(s) -
Kasehagen Leo J.,
Cheng H. N.,
Cowan Patrick J.
Publication year - 1997
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/(sici)1097-4628(19970418)64:3<607::aid-app17>3.0.co;2-u
Subject(s) - monte carlo method , polymer , materials science , polymerization , polymer chemistry , silicone , molecule , carbon fibers , diene , work (physics) , thermodynamics , polymer science , chemistry , computational chemistry , organic chemistry , composite material , mathematics , physics , natural rubber , composite number , statistics
The Pt‐catalyzed hydrosilation reaction between methyl‐substituted cyclosiloxane and a nonconjugated diene system produces silicone‐carbon polymers with good mechanical and dielectric properties. In this work a statistical model is devised that provides a theoretical description of the polymerization reaction up to the B stage. An ensemble of cyclosiloxane molecules is built up in a computer and allowed to “react” with the diene (or mixture of dienes) in a Monte Carlo process. Included in the model are options for batch or semibatch operations. Through computer simulation, the concentrations of all molecular species at different conversions (as measured by the residual Si(SINGLE BOND)H group) can be predicted as well as the molecular weight distribution. Good agreement is obtained with observed analytical data. The model is flexible and is used to study the effects of the changes in reaction process conditions on polymer structures and molecular weights. © 1997 John Wiley & Sons, Inc. J Appl Polym Sci 64: 607–618, 1997