Multi-scale simulation of degradation of polymer coatings: Thermo-mechanical simulations

Hesam Makki, Koen Adema, Frank Peters, Jozua Laven, Leendert van der Ven, Rolf van Benthem, Bert de With

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)
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In this work we simulate the full sequence of steps that are also typically performed in an experimental approach when studying photo-degradation of a polymer coating, namely, i) sample preparation, ii) photo-degradation and iii) thermo-mechanical analysis of the material during photo-degradation. In the current paper, we focus on performing several molecular dynamics simulations to study the thermo-mechanical properties of a virgin thermoset coating as well as degraded ones. Using an atomistic structure that is obtained by fine-graining the mesoscopic structure, we obtain consistent correlations between the simulated thermo-mechanical properties of the material and those measured experimentally. In addition, it is shown that by using oscillatory strain fields in MD - instead of the commonly applied linear tensile/compression strain fields - one can acquire greater knowledge on the structure-property relation of polymeric materials. Eventually, we show that our simulation approach gives rise to a remarkable insight into the mechanism of the photo-degradation process.

Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalPolymer Degradation and Stability
Publication statusPublished - 1 Jan 2016


  • Molecular dynamics
  • Multi-scale simulation
  • Photo-degradation
  • Structure-property relation
  • Thermo-mechanical analysis


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