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Kinetic Monte Carlo Simulation for Quantification of the Gel Point of Polymer Networks

Kinetic Monte Carlo Simulation for Quantification of the Gel Point of Polymer Networks

Authors :
Jeremiah A. Johnson
Rui Wang
Bradley D. Olsen
Tzyy-Shyang Lin
Source :
ACS Macro Letters. 6:1414-1419
Publication Year :
2017
Publisher :
American Chemical Society (ACS), 2017.

Abstract

Accurate prediction of the gel point for real polymer networks is a long-standing challenge in polymer chemistry and physics that is extremely important for applications of gels and elastomers. Here, kinetic Monte Carlo simulation is applied to simultaneously describe network topology and growth kinetics. By accounting for topological defects in the polymer networks, the simulation can quantitatively predict experimental gel point measurements without any fitting parameters. Gel point suppression becomes more severe as the primary loop fraction in the networks increases. A topological homomorphism theory mapping defects onto effective junctions is developed to qualitatively explain the origins of this effect, which accurately captures the gel point suppression in the low loop limit where cooperative effects between topological defects are small.

Details

ISSN :
21611653
Volume :
6
Database :
OpenAIRE
Journal :
ACS Macro Letters
Accession number :
edsair.doi.dedup.....6c1570b6feda63ca7539ab25723b3c44
Full Text :
https://doi.org/10.1021/acsmacrolett.7b00586