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

H Makki and KNS Adema and EAJF Peters and J Laven and LGJ van der Ven and RATM van Benthem and G de With, POLYMER DEGRADATION AND STABILITY, 123, 1-12 (2016).

DOI: 10.1016/j.polymdegradstab.2015.11.005

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 thermomechanical 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. (C) 2015 Elsevier Ltd. All rights reserved.

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