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

2 Citations (Scopus)
7 Downloads (Pure)

Abstract

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
Volume123
DOIs
Publication statusPublished - 1 Jan 2016

Fingerprint

Photodegradation
Polymers
degradation
coatings
Degradation
Coatings
polymers
simulation
mechanical properties
Mechanical properties
Thermosets
Molecular dynamics
molecular dynamics
preparation
Computer simulation

Keywords

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

Cite this

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title = "Multi-scale simulation of degradation of polymer coatings: Thermo-mechanical simulations",
abstract = "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.",
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Multi-scale simulation of degradation of polymer coatings : Thermo-mechanical simulations. / Makki, Hesam; Adema, Koen; Peters, Frank; Laven, Jozua; van der Ven, Leendert; van Benthem, Rolf; de With, Bert.

In: Polymer Degradation and Stability, Vol. 123, 01.01.2016, p. 1-12.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - Makki, Hesam

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AU - Peters, Frank

AU - Laven, Jozua

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AU - van Benthem, Rolf

AU - de With, Bert

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