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在电场下对聚胺的原子氧侵蚀的机械研究:分子动力学和密度函数理论方法

Shengrui Zhou¹, Li Zhang¹, Liang Zou¹

¹School of Electrical Engineering, Shandong University, Jinan 250061, China.

Molecules (Basel, Switzerland)

|November 27, 2024

概括

电场加剧了空间中原子氧的聚胺降解. 这通过增加聚合物自由体积和使反应更有利而加速侵蚀,影响航空航天材料的耐用性.

科学领域:

材料科学材料科学材料科学
航空航天工程航空航天工程
物理化学物理化学

背景情况:

聚胺 (PI) 由于其绝缘性,对航空航天至关重要.
在低地球轨道上的原子氧 (AO) 显著降解PI.
在电场下的PI上AO侵蚀的机制尚不清楚.

研究的目的:

研究在不同电场强度下在PI上AO侵蚀的原子层机制.
阐明电场如何影响暴露于AO的PI的降解途径和动力学.
为增强航空航天聚合物对太空环境退化的抗性提供理论基础.

主要方法:

用分子动力学 (MD) 模拟来模拟不同电场强度下的PI上的AO侵蚀.
密度函数理论 (DFT) 的计算用于分析电子结构变化和反应热力学.
分析重点是聚合物自由体积,热效应和AO反应的能量格局.

主要成果:

电场显著加剧了AO的PI降解.
结合的热和电应力增加了聚合物自由体积,导致结构松动和加速侵蚀.
较高的电场强度导致AO侵蚀产物增加和较大的碳链脱离.
电场减少了边界轨道能量差距,增强了AO侵蚀反应的热力学有利性.

结论:

电场极大地影响了聚胺的AO侵蚀机制.
这项研究为加速降解途径提供了原子层面的见解.
这些发现为开发更具弹性聚合物用于太空应用提供了理论基础.

关键词:

原子氧是原子的氧气.密度函数理论密度函数理论电场是一个电场.分子动力学分子动力学聚胺聚胺的使用方法

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