List of Journal Publications
2017
1.
Arash, Behrouz, Thijsse, Barend J., Pecenko, Alessandro, Simone, A.
Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study Journal Article
In: POLYMER DEGRADATION AND STABILITY, vol. 146, pp. 260–266, 2017.
Abstract | BibTeX | Tags: 6, Hyperdynamics, Molecular dynamics, Polyamide 6, Reactive molecular simulations, Thermal degradation | Links:
@article{Arash2017,
title = {Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study},
author = {Behrouz Arash and Barend J. Thijsse and Alessandro Pecenko and A. Simone},
doi = {10.1016/j.polymdegradstab.2017.10.019},
year = {2017},
date = {2017-01-01},
journal = {POLYMER DEGRADATION AND STABILITY},
volume = {146},
pages = {260–266},
publisher = {Elsevier Ltd},
abstract = {Thermal degradation under wet conditions is considered as an important aging mechanism in polyamide 6,6 (PA 6,6). The effect of water on thermal degradation of amorphous PA 6,6 is investigated at relatively low temperatures, varying from 1000 to 2000 K, using reactive force field molecular dynamics (MD) and collective variable-driven hyperdynamics simulations. The simulation of the related long-term chemical reactions is made possible thanks to the self-learning accelerated MD concept of hyperdynamics in combination with the corresponding accurate reproduction of the correct dynamics, consistent with unbiased MD simulations. The kinetics of cleavage reactions of the amide bonds in the backbone of the polymer chains, responsible for the thermal degradation of the polymer, is studied, and the influence of water content on the activation energy and pre-exponential factor of the cleavage reactions is explored. The results show that activation energy and pre-exponential factor are in agreement with experimental data. The proposed simulation framework not only estimates kinetic properties of thermal degradation that are consistent with experimental observations but also provides a predictive tool for studying long-term thermal degradation of PA 6,6.},
keywords = {6, Hyperdynamics, Molecular dynamics, Polyamide 6, Reactive molecular simulations, Thermal degradation},
pubstate = {published},
tppubtype = {article}
}
Thermal degradation under wet conditions is considered as an important aging mechanism in polyamide 6,6 (PA 6,6). The effect of water on thermal degradation of amorphous PA 6,6 is investigated at relatively low temperatures, varying from 1000 to 2000 K, using reactive force field molecular dynamics (MD) and collective variable-driven hyperdynamics simulations. The simulation of the related long-term chemical reactions is made possible thanks to the self-learning accelerated MD concept of hyperdynamics in combination with the corresponding accurate reproduction of the correct dynamics, consistent with unbiased MD simulations. The kinetics of cleavage reactions of the amide bonds in the backbone of the polymer chains, responsible for the thermal degradation of the polymer, is studied, and the influence of water content on the activation energy and pre-exponential factor of the cleavage reactions is explored. The results show that activation energy and pre-exponential factor are in agreement with experimental data. The proposed simulation framework not only estimates kinetic properties of thermal degradation that are consistent with experimental observations but also provides a predictive tool for studying long-term thermal degradation of PA 6,6.
