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冰承载基质的界面特性通过分子动力学模拟

Emmanuel N Skountzos¹, Ashwin Ravichandran¹, John W Lawson²

¹KBR Inc., Intelligent Systems Division, NASA Ames Research Center, Moffett Field, California 94035, United States.

Langmuir : the ACS journal of surfaces and colloids

|December 9, 2024

概括

在冰基底接口处的无序,准液态层 (QLL) 降低了冰的粘附力. 分子动力学模拟显示,聚合物产生更厚的QLL,增强对飞机安全的恐冰性质.

科学领域:

材料科学材料科学材料科学
物理化学物理化学
表面科学是一门学科.

背景情况:

飞机表面积累的冰块给飞机带来了重大的安全和性能挑战.
开发有效的抗结冰涂层依赖于了解界面上的冰粘附机制.

研究的目的:

调查冰基底接口处存在无序,准液态层 (QLL) 作为滑剂的假设.
描述水的界面特性及其与不同基板上的冰粘附强度的相关性.

主要方法:

在冰上进行了广泛的分子动力学 (MD) 模拟,该冰与石墨,化和交联环氧聚合物相互作用.
分析包括局部密度,Q6顺序参数,键和界面水动力学.

主要成果:

在所有接口上观察到冰结构障碍和QLL形成,对聚合物基板的影响更为明显.
聚合物基板表现出更厚的QLL,与水和极性基板原子之间增加的键相关.
交界水流动性在环氧化物上显著降低,其次是化,最少在石墨上.

结论:

形成QLL是降低冰的粘合强度的关键机制,特别是在聚合物表面.
表面化学,特别是极群的存在和类型 (例如,-OH),显著影响QLL厚度和恐冰性行为.
了解这些界面动态对于设计先进的防冰涂层至关重要.

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