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 language | English |
|---|---|
| Pages (from-to) | 1-12 |
| Number of pages | 12 |
| Journal | Polymer Degradation and Stability |
| Volume | 123 |
| DOIs | |
| Publication status | Published - 1 Jan 2016 |
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Keywords
- Molecular dynamics
- Multi-scale simulation
- Photo-degradation
- Structure-property relation
- Thermo-mechanical analysis
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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 journal › Article › Academic › peer-review
TY - JOUR
T1 - Multi-scale simulation of degradation of polymer coatings
T2 - Thermo-mechanical simulations
AU - Makki, Hesam
AU - Adema, Koen
AU - Peters, Frank
AU - Laven, Jozua
AU - van der Ven, Leendert
AU - van Benthem, Rolf
AU - de With, Bert
PY - 2016/1/1
Y1 - 2016/1/1
N2 - 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.
AB - 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.
KW - Molecular dynamics
KW - Multi-scale simulation
KW - Photo-degradation
KW - Structure-property relation
KW - Thermo-mechanical analysis
UR - http://www.scopus.com/inward/record.url?scp=84947579764&partnerID=8YFLogxK
U2 - 10.1016/j.polymdegradstab.2015.11.005
DO - 10.1016/j.polymdegradstab.2015.11.005
M3 - Article
AN - SCOPUS:84947579764
VL - 123
SP - 1
EP - 12
JO - Polymer Degradation and Stability
JF - Polymer Degradation and Stability
SN - 0141-3910
ER -