Critical role of tetrasilanolphenylPOSS moieties in competing mechanism of rigid cages and soft segments and its effect on the glass transition temperature of epoxy hybrids

Pan, R, Shanks, R, Yang, Q and Luo, H 2018, 'Critical role of tetrasilanolphenylPOSS moieties in competing mechanism of rigid cages and soft segments and its effect on the glass transition temperature of epoxy hybrids', Computational Materials Science, vol. 152, pp. 78-84.


Document type: Journal Article
Collection: Journal Articles

Title Critical role of tetrasilanolphenylPOSS moieties in competing mechanism of rigid cages and soft segments and its effect on the glass transition temperature of epoxy hybrids
Author(s) Pan, R
Shanks, R
Yang, Q
Luo, H
Year 2018
Journal name Computational Materials Science
Volume number 152
Start page 78
End page 84
Total pages 7
Publisher Elsevier
Abstract Molecular mechanics (MM) and molecular dynamics (MD) simulations were adopted to further investigate the competing mechanism of rigid cages and soft segments in epoxy hybrids with tetrasilanolphenyl polyhedral oligomeric silsesquioxane (TSPPOSS) copolymerized at various moieties. Calculated conformational energy and mean square displacement (MSD) delineated that rigid cage of TSPPOSS unit as an anchoring substituent, inhibited and rigidified polymer chains apparently. The degree of such reinforcement depended on TSP-POSS moieties plays a critical role in determining the final glass transition temperature (Tg) by competing with the effect of epoxy soft segments in bulk structures. At TSPPOSS loading less than 30%·w/w, rigid cages tended to approach mutually and the anchoring effect was strengthened. The restricted mobility and reinforced rigidity of chains led to an improvement of Tg. At TSPPOSS loading over 30%·w/w, increasing rigid cages were fixed by soft segments of epoxy unit and thus, the anchoring effect was weakened and mobility of chains was released to some extent. Additionally, with a steady plasticization mechanism, Tg was slightly decreased in 40%·w/w TSPPOSS embedded in epoxy, which was confirmed by experiments.
Subject Materials Engineering not elsewhere classified
Condensed Matter Physics not elsewhere classified
Keyword(s) Epoxy
Molecular dynamics
Molecular mechanics
POSS
DOI - identifier 10.1016/j.commatsci.2018.05.036
Copyright notice © 2018 Elsevier Ltd. All rights reserved
ISSN 0927-0256
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