ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content

Chaney, Harrison; Lu, Kathy

doi:10.1021/acs.chemmater.3c00010

Cited by 5 publications

(1 citation statement)

References 31 publications

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“…ReaxFF is trained against quantum mechanics principles but maintains computational efficiency similar to classical force fields, enabling simulations of large-scale systems over extended time frames [15,16]. It has been successfully applied to the research of material pyrolysis [17,18], catalysis [19,20], atomic layer deposition [15,21], carbonization processes [22][23][24][25][26], etc., with ideal achievement. There are also many reports, just like this paper, that have used ReaxFF MD to investigate the impact of AO on polymeric materials in spacecraft, and similarly, they have obtained reliable results.…”

Section: Introductionmentioning

confidence: 99%

Study on the Effects and Mechanism of Temperature and AO Flux Density in the AO Interaction with Upilex-S Using the ReaxFF Method

Qiao,

Jiang,

Zhai

et al. 2023

Coatings

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Atomic oxygen (AO), which is one of the most predominant and conspicuous space environmental factors in the low earth orbit, leads to severe deterioration of polymeric materials in spacecraft. The AO flux density and ambient temperature vary while a craft orbits in space; thus, it is necessary to pay close attention to the flux density and temperature effects on the mechanism of the AO interaction with materials. In past years, polyimide has been widely used on spacecraft due to its excellent performance—that is the reason why we chose Upilex-S as the object for study. It was analyzed using the ReaxFF reactive force field molecular dynamics simulation, respectively from the aspect of impact-induced temperature variation, mass loss, reaction product and erosion yield. The results show that dense AO deposition on the surface impedes further erosion at low temperatures, and the AO interaction with Upilex-S is exacerbated as the ambient temperature increases. However, the accelerating rate is inversely proportional to the ambient temperature, which means the higher the ambient temperature is, the slower it increases. On the other hand, the interaction rate of AO induced to Upilex-S is aggravated as the flux density increases at the lower stage, while the interaction rate begins to drop as the flux density increases at the higher level. The AO erosion effect is a complicated process rather than a simple summation of single atomic oxygen interactions. Our study could be used as a technical reference for the wide usage of Upilex-S on spacecraft.

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