Mechanism Analysis and Potential Applications of Atomic Oxygen Erosion Protection for Kapton-Type Polyimide Based on Molecular Dynamics Simulations

Abstract

Polyimide (PI) is widely used in aerospace applications due to its excellent properties. However, the high concentration of atomic oxygen (AO) in low-earth orbit (LEO) significantly degrades its performance. This study employs reactive molecular dynamics (MD) simulations to analyze the AO erosion resistance of fluorinated polyimide (FPI) and polyhedral oligomeric silsesquioxane (POSS) composite polyimide models. The 35 ps simulation results indicate that the PI/POSS composite exhibits the best protective performance. The protection mechanism involves the formation of an SiO2 carbonized layer that prevents the transmission of AO and heat to the polyimide matrix, resulting in a normalized mass of 84.1% after erosion. The FPI model shows the second-best protective effect, where the introduction of -CF3 groups enhances the thermal stability of the polyimide matrix, resulting in a normalized mass of 80.7% after erosion. This study explores the protective effects and mechanisms of different polyimide protection methods at the molecular level, providing new insights for the design of AO erosion protection systems.