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全原子分子动力学模拟溶剂扩散在一个不纠的聚乙烯薄膜

Javad Tamnanloo¹, Mesfin Tsige¹

¹School of Polymer Science and Polymer Engineering, The University of Akron, Akron, Ohio 44325, USA. mtsige@uakron.edu.

|June 19, 2024

概括

这项研究研究了聚乙烯薄膜中的溶剂扩散. 我们在玻璃状状态下观察到明显的Case II扩散,与玻璃过渡温度以上的Fickian扩散不同.

科学领域:

聚合物科学聚合物科学
材料科学材料科学材料科学
物理化学物理化学

背景情况:

在聚合物中溶剂扩散对于材料性能和加工至关重要.
在玻璃状聚合物中观察到的,以尖的度前线为特征的Case II扩散,但很难模拟.
传统的Fickian扩散发生在聚合物的玻璃过渡温度以上.

研究的目的:

为了研究低分子量溶剂在未纠的聚乙烯薄膜中的扩散行为.
为了区分案例II和Fickian扩散机制.
开发一种用于模拟玻璃聚合物中的Case II扩散的计算方法.

主要方法:

采用了全原子分子动力学模拟.
该研究比较了聚乙烯玻璃过渡温度以下和以上的扩散行为.
作为基准,使用了对Case II扩散的实验观测.

主要成果:

在聚乙烯的玻璃状状态下观察到明显的Case II扩散,与玻璃过渡温度以上的Fickian扩散不同.
确定了一个明确的度前线,将一个胀的状区域与玻璃状聚合物基质分开.
开发的模拟方法有助于观察Case II扩散的情况.

结论:

在玻璃状聚合物中的II个案扩散与Fickian扩散相比,具有独特的特征.
全原子分子动力学模拟为研究计算密集型的Case II扩散提供了可行的方法.
这项研究提供了关于在玻璃状态中扩散期间溶剂-聚合物相互作用的见解.

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