Abstract
Chemical degradation of polymer coatings via a photo-oxidative pathway, denoted as photo-degradation, results in physical changes which, in spite of the long service life of coatings, eventually lead to failure of the material. Conventional molecular simulations cannot cope with this process with its wide range of time and length scales, related to the rare occurrence of 'degradation events' as compared to the time scale of structural relaxation of the polymer chains. Therefore a combination of suitable simulation techniques is needed to overcome this problem. By coupling a kinetic Monte Carlo simulation to a Dissipative Particle Dynamics method, a novel simulation approach has been developed that makes it possible to take into account chemical and physical pathways of the photo-degradation process. For a model polyester-urethane coating photo-degradation under inert conditions was studied with and without taking structural relaxation into account as well as by varying the ratio of reaction rate constants. For the model coating studied, taking physical relaxation into account proved to be essential for modeling the photo-degradation process.
| Original language | English |
|---|---|
| Pages (from-to) | 68-79 |
| Number of pages | 12 |
| Journal | Polymer Degradation and Stability |
| Volume | 105 |
| Issue number | 1 |
| Early online date | 8 Apr 2014 |
| DOIs | |
| Publication status | Published - 31 Jul 2014 |
Acknowledgements
This research forms part of the research program of the Dutch Polymer Institute (DPI), project #713. The authors also would like to thank dr. G. Kaçar for the assistance with simulations and Prof. S. G. Croll for fruitful discussions on the manuscript.Keywords
- Dissipative Particle Dynamics
- Monte Carlo simulation
- Photo-degradation
- Polyester-urethane
ASJC Scopus subject areas
- Condensed Matter Physics
- Mechanics of Materials
- Polymers and Plastics
- Materials Chemistry