A simulation approach to study photo-degradation processes of polymeric coatings

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18 Citations (Scopus)

Abstract

Chemical degradation of polymer coatings via a photo-oxidative pathway, denoted as photo-degradation, results in physical changes which, in spite of the long service life of coatings, eventually lead to failure of the material. Conventional molecular simulations cannot cope with this process with its wide range of time and length scales, related to the rare occurrence of ‘degradation events’ as compared to the time scale of structural relaxation of the polymer chains. Therefore a combination of suitable simulation techniques is needed to overcome this problem. By coupling a kinetic Monte Carlo simulation to a Dissipative Particle Dynamics method, a novel simulation approach has been developed that makes it possible to take into account chemical and physical pathways of the photo-degradation process. For a model polyester-urethane coating photo-degradation under inert conditions was studied with and without taking structural relaxation into account as well as by varying the ratio of reaction rate constants. For the model coating studied, taking physical relaxation into account proved to be essential for modeling the photo-degradation process.
Original languageEnglish
Pages (from-to)68-79
Number of pages12
JournalPolymer Degradation and Stability
Volume105
DOIs
Publication statusPublished - 2014

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Photodegradation
degradation
coatings
Coatings
Structural relaxation
Polymers
simulation
Degradation
Polyesters
Urethane
Service life
Reaction rates
Rate constants
urethanes
service life
polyesters
polymers
Kinetics
reaction kinetics
occurrences

Cite this

@article{e89d551519e44b3f96b048ae9660c72e,
title = "A simulation approach to study photo-degradation processes of polymeric coatings",
abstract = "Chemical degradation of polymer coatings via a photo-oxidative pathway, denoted as photo-degradation, results in physical changes which, in spite of the long service life of coatings, eventually lead to failure of the material. Conventional molecular simulations cannot cope with this process with its wide range of time and length scales, related to the rare occurrence of ‘degradation events’ as compared to the time scale of structural relaxation of the polymer chains. Therefore a combination of suitable simulation techniques is needed to overcome this problem. By coupling a kinetic Monte Carlo simulation to a Dissipative Particle Dynamics method, a novel simulation approach has been developed that makes it possible to take into account chemical and physical pathways of the photo-degradation process. For a model polyester-urethane coating photo-degradation under inert conditions was studied with and without taking structural relaxation into account as well as by varying the ratio of reaction rate constants. For the model coating studied, taking physical relaxation into account proved to be essential for modeling the photo-degradation process.",
author = "H. Makki and K.N.S. Adema and E.A.J.F. Peters and J. Laven and {Ven, van der}, L.G.J. and {Benthem, van}, R.A.T.M. and {With, de}, G.",
year = "2014",
doi = "10.1016/j.polymdegradstab.2014.03.040",
language = "English",
volume = "105",
pages = "68--79",
journal = "Polymer Degradation and Stability",
issn = "0141-3910",
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A simulation approach to study photo-degradation processes of polymeric coatings. / Makki, H.; Adema, K.N.S.; Peters, E.A.J.F.; Laven, J.; Ven, van der, L.G.J.; Benthem, van, R.A.T.M.; With, de, G.

In: Polymer Degradation and Stability, Vol. 105, 2014, p. 68-79.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - A simulation approach to study photo-degradation processes of polymeric coatings

AU - Makki, H.

AU - Adema, K.N.S.

AU - Peters, E.A.J.F.

AU - Laven, J.

AU - Ven, van der, L.G.J.

AU - Benthem, van, R.A.T.M.

AU - With, de, G.

PY - 2014

Y1 - 2014

N2 - Chemical degradation of polymer coatings via a photo-oxidative pathway, denoted as photo-degradation, results in physical changes which, in spite of the long service life of coatings, eventually lead to failure of the material. Conventional molecular simulations cannot cope with this process with its wide range of time and length scales, related to the rare occurrence of ‘degradation events’ as compared to the time scale of structural relaxation of the polymer chains. Therefore a combination of suitable simulation techniques is needed to overcome this problem. By coupling a kinetic Monte Carlo simulation to a Dissipative Particle Dynamics method, a novel simulation approach has been developed that makes it possible to take into account chemical and physical pathways of the photo-degradation process. For a model polyester-urethane coating photo-degradation under inert conditions was studied with and without taking structural relaxation into account as well as by varying the ratio of reaction rate constants. For the model coating studied, taking physical relaxation into account proved to be essential for modeling the photo-degradation process.

AB - Chemical degradation of polymer coatings via a photo-oxidative pathway, denoted as photo-degradation, results in physical changes which, in spite of the long service life of coatings, eventually lead to failure of the material. Conventional molecular simulations cannot cope with this process with its wide range of time and length scales, related to the rare occurrence of ‘degradation events’ as compared to the time scale of structural relaxation of the polymer chains. Therefore a combination of suitable simulation techniques is needed to overcome this problem. By coupling a kinetic Monte Carlo simulation to a Dissipative Particle Dynamics method, a novel simulation approach has been developed that makes it possible to take into account chemical and physical pathways of the photo-degradation process. For a model polyester-urethane coating photo-degradation under inert conditions was studied with and without taking structural relaxation into account as well as by varying the ratio of reaction rate constants. For the model coating studied, taking physical relaxation into account proved to be essential for modeling the photo-degradation process.

U2 - 10.1016/j.polymdegradstab.2014.03.040

DO - 10.1016/j.polymdegradstab.2014.03.040

M3 - Article

VL - 105

SP - 68

EP - 79

JO - Polymer Degradation and Stability

JF - Polymer Degradation and Stability

SN - 0141-3910

ER -