Jump to main content
Jump to site search

Issue 17, 2018
Previous Article Next Article

Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach

Author affiliations

Abstract

In the printing, coating and ink industries, photocurable systems are becoming increasingly popular and multi-functional acrylates are one of the most commonly used monomers due to their high reactivity (fast curing). In this paper, we use molecular dynamics and graph theory tools to investigate the thermo-mechanical properties and topology of hexanediol diacrylate (HDDA) polymer networks. The gel point was determined as the point where a giant component was formed. For the conditions of our simulations, we found the gel point to be around 0.18 bond conversion. A detailed analysis of the network topology showed, unexpectedly, that the flexibility of the HDDA molecules plays an important role in increasing the conversion of double bonds, while delaying the gel point. This is due to a back-biting type of reaction mechanism that promotes the formation of small cycles. The glass transition temperature for several degrees of curing was obtained from the change in the thermal expansion coefficient. For a bond conversion close to experimental values we obtained a glass transition temperature around 400 K. For the same bond conversion we estimate a Young's modulus of 3 GPa. Both of these values are in good agreement with experiments.

Graphical abstract: Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach

Back to tab navigation

Supplementary files

Publication details

The article was received on 05 Mar 2018, accepted on 06 Apr 2018 and first published on 11 Apr 2018


Article type: Paper
DOI: 10.1039/C8SM00451J
Citation: Soft Matter, 2018,14, 3404-3414
  •   Request permissions

    Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach

    A. Torres-Knoop, I. Kryven, V. Schamboeck and P. D. Iedema, Soft Matter, 2018, 14, 3404
    DOI: 10.1039/C8SM00451J

Search articles by author

Spotlight

Advertisements