Interaction Potential between Atomic Oxygen and Polymer Surfaces in Low Earth Orbit

Chen, Laiwen; Lee, Chun‐Hian

doi:10.2514/1.13373

Cited by 9 publications

(3 citation statements)

References 34 publications

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“…Recently, reactive force field (ReaxFF) molecular dynamics simulations have been actively utilized to investigate the AO collision process on commonly used spacecraft materials from the microscopic level, such as PVDF (polyvinylidene fluoride), Kapton, , Teflon, , epoxy resin, etc. By adopting this method, AO erosion on PVDF is found to be continuous accompanied by the release of some small groups from the material surface, and then the whole structure is loose with a volatilizing status.…”

Section: Introductionmentioning

confidence: 99%

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations

Wang

Niu

et al. 2023

J. Phys. Chem. B

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Atomic oxygen (AO) collision is one of the most serious threats to polymeric materials exposed to the space environment, yet understanding the structural changes and degradation of materials caused by AO impact remains a tremendous issue. Herein, we systematically evaluate the erosion collision and mechanical degradation of polyether ether ketone (PEEK) resin under hypervelocity AO impact using reactive molecular dynamics simulations. The interaction process and local evolution mechanism between high-speed AO and PEEK are investigated for the first time, suggesting that AO will either be scattered or adsorbed by PEEK, which is strongly correlated with the main degraded species evolution including O 2 , OH, CO, and CO 2 . Different AO fluxes and AO incidence angle simulations indicate that high-energy AO collision on the surface transfers kinetic energy to PEEK's thermal energy, thus inducing mass loss and surface penetration mechanisms. Vertically impacted AO causes less erosion on the PEEK matrix, rather than obliquely. Furthermore, PEEK chains modified with functional side groups are comprehensively investigated by 200 AO impact and high strain rate (10 10 s −1 ) tensile simulations, demonstrating that the spatial configuration and stable benzene functionality of phenyl side groups can significantly improve the AO resistance and mechanical properties of PEEK at 300 and 800 K. This work revealed useful insights into the interaction mechanisms between AO and PEEK at the atomic scale and may provide a protocol for screening and designing new polymers of high AO tolerance.

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Section: Introductionmentioning

confidence: 99%

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations

Wang

Niu

et al. 2023

J. Phys. Chem. B

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“…To this end, molecular dynamics (MD) simulations can be used as an alternative to performing experimental investigations of AO degradation mechanisms in polymers. AO impact and subsequent disintegration of polymers have been examined using nonreactive MD 17 as well as reactive MD. 18−21 Nonreactive MD does not capture the reaction kinetics enabled by the AO impact.…”

Section: Introductionmentioning

confidence: 99%

“…AO impact and subsequent disintegration of polymers have been examined using nonreactive MD as well as reactive MD. − Nonreactive MD does not capture the reaction kinetics enabled by the AO impact. On the other hand, reactive force fields such as ReaxFF , provide insights into the resulting chemical reactions.…”

Section: Introductionmentioning

confidence: 99%

Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries

et al. 2019

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Atomic oxygen (AO) is one of the most abundant species present in the lower earth orbit and is responsible for the aggressive degradation of polymers used in spacecraft structures. In this investigation, we use ReaxFF reactive force field molecular dynamics simulations to evaluate the disintegration of several different thermosetting epoxy polymers subjected to hypervelocity AO impact. Our simulations indicate that epoxy with aromatic curative displays higher resistance to the AO impact because of its stable benzene functionality. Decreased cross-linking density and increased simulation temperature both lead to faster disintegration of the polymer. Our simulation results indicate that ReaxFF force field simulations can be a useful tool to evaluate the response of various thermosetting epoxies to AO impact and identify promising candidate materials for spacecraft applications.

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Polyimide degradation under atomic oxygen attack

2023

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Interaction Potential between Atomic Oxygen and Polymer Surfaces in Low Earth Orbit

Cited by 9 publications

References 34 publications

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations

Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations

Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries

Polyimide degradation under atomic oxygen attack

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