Jump to main content
Jump to site search

Issue 32, 2019
Previous Article Next Article

Reaction and characterisation of a two-stage thermoset using molecular dynamics

Author affiliations

Abstract

The two-stage curing reaction of unsaturated polyester polyurethane hybrid resins is modelled using all-atom molecular dynamics simulations. The reactions – a urethane reaction and a radical polymerisation – are modelled based on atom distances and probabilities calculated by an Arrhenius law, without the need for intermediate minimisation steps. As representatives of this thermoset class two resin systems are considered. First, a simple virtual resin with just enough structure to be capable of the described reactions is used to verify the reaction process. Second, a system is studied which is designed to be similar to a commercially available hybrid resin used in conjunction with fibre reinforcements. Both systems are simulated and the results are used to evaluate the chemical reaction process and then to identify the resulting material's macroscopic properties and behaviour. These properties are determined at different cross-linking stages of the curing process providing a unique insight into the development of these parameters during the chemical reaction.

Graphical abstract: Reaction and characterisation of a two-stage thermoset using molecular dynamics

Back to tab navigation

Supplementary files

Article information


Submitted
08 Apr 2019
Accepted
27 Jun 2019
First published
22 Jul 2019

This article is Open Access

Polym. Chem., 2019,10, 4413-4427
Article type
Paper

Reaction and characterisation of a two-stage thermoset using molecular dynamics

F. K. Schwab and C. Denniston, Polym. Chem., 2019, 10, 4413
DOI: 10.1039/C9PY00521H

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements