Lifetime Evaluation Simulation Method for Polyimide Materials under Space Atomic Oxygen

YUAN Lu; XU Min; LI Yi; GAO Hengjiao; LI Zhonghua; WANG Xiaoyi; GAO Wensheng

doi:10.16490/j.cnki.issn.1001-3660.2026.09.018

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Surface Technology ›› 2026, Vol. 55 ›› Issue (9) : 219-231. DOI: 10.16490/j.cnki.issn.1001-3660.2026.09.018

Equipment Surface Engineering

Lifetime Evaluation Simulation Method for Polyimide Materials under Space Atomic Oxygen

YUAN Lu¹, XU Min^1,*, LI Yi¹, GAO Hengjiao¹, LI Zhonghua¹, WANG Xiaoyi¹, GAO Wensheng^2,*

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Abstract

Polyimides (PI) are widely used in many spacecrafts due to their excellent properties (such as exceptional thermal stability, remarkable resistance to flexural wear, excellent dielectric properties, etc.). With the development of satellite technology, particularly the increased demands for atomic oxygen (AO) protection in low earth orbit satellites and space station missions, the durability evaluation of PI in space has become extremely challenging. There is an urgent need to develop a method that combines experiments and simulations to cost-effectively complete the lifetime assessment of PI in the AO irradiation environment. Up to now, the specifics of constructing the PI degradation model and the extrapolation methods from simulation results to experiments still require further refinement to evaluate the lifetime of PI and its composites in the AO irradiation. Hence, the study tries to construct a nano-scale PI model through the combination of first-principle calculations (DFT) and molecular dynamics (MD) simulations. The model is optimized by adjusting some parameters. The exchange- correlation potential is approximated with the Perdew-Burke-Ernzerhof (PBE) functional; both geometry optimization and energy optimization of the system are calculated until the maximum force and self-consistent field (SCF) tolerance is lower than threshold value. The degree of polymerization is selected as 1, 5, 10, 50 and 100, which can adjust the final density of the nanoscale model; the AO dose rate is adjusted from 200 to 5 AOs/ps. These simulation results are verified based on the experimental characterization of the key nodes (an AO exposure experiment is carried with AO fluence of 1.43×10²⁰, 4.33×10²⁰, 5.65×10²⁰, 9.26×10²⁰ and 1.93×10²¹ atoms/cm², respectively; then some macroscale and microscale morphology characterization and structural characterization are done to obtain sample information. Meanwhile, simulation data need to match experimental data, such as density, normalized mass loss, erosion yield, etc. Here, when the simulation is carried out with a PI density of ~1.32 g/cm³, a PI surface area of 12.2 nm², at a dose rate of 5 AOs/ps, with the "ppf" boundary condition and continuous injection of AOs, the mass loss reaches 50% (mass fraction) at the 90 ps, and large amounts of gases (like CO and H₂O) are produced. The PI is severely eroded, equivalent to the mass loss of the PI film with an actual thickness of 50 micrometers and a surface area of 4.5 cm² with an AO fluence of 9.26×10²⁰ atoms/cm². The corresponding ground test time is approximately 24 hours. In addition, when the running time of simulation is approximately 10-140 ps, the erosion yield is between 0.77×10^-24 and 6.38×10^-24 cm³/atom, which is close to the erosion yield of the PI sample (3×10^-24 cm³/atom). The transformation law of normalized mass loss obtained from the simulation can match the experimental characterization results. Therefore, by combining multiscale simulation and experimental key-node verification, a proper simulation method for the lifetime evaluation of PI under AO irradiation is obtained. This method is expected to be extended to the long-term lifetime assessment of PI-based composites and other organic materials, and it is of prominent significance in aerospace engineering.

Key words

low Earth orbit / atomic oxygen / polyimide / molecular dynamics calculation / erosion yield

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YUAN Lu, XU Min, LI Yi, GAO Hengjiao, LI Zhonghua, WANG Xiaoyi, GAO Wensheng. Lifetime Evaluation Simulation Method for Polyimide Materials under Space Atomic Oxygen[J]. Surface Technology. 2026, 55(9): 219-231

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Funding

National Nature Science Foundation of China (12305289, 12475277); Gansu Provincial Key Research and Development Program (26YFGA013); Key Fund Project of Equipment Pre-research Ley Laboratory (6142207220102)