环氧树脂/铝界面湿气老化性能的分子模拟

着眼于环氧树脂和泡沫铝界面的湿热老化性能,通过分子动力学模拟研究了界面中的湿气对界面能量的影响。本文建立了一系列分子动力学模型,模型中包含了环氧树脂高分子网络和铝原子以及不同含量的水分子。水分子的质量与环氧树脂的质量比变化范围为0~12.5%,模拟温度保持在370K,以此来模拟相似的加速老化试验中的环境温度。模拟计算在不同湿气水平下进行,通过预先设定NVT系综的湿气浓度值来实现。从模拟计算中,发现了环氧树脂体系的非键能出现了显著降低,这与环氧树脂与铝金属基体的界面能量随着水分子的增加急剧变弱有很好的一致性。

Molecular Simulation of Moisture Aging to Epoxy-Resin/Uranium

This paper looks at the hygrothermal properties of interface between the epoxy-resin and aluminum foam. In this study,the effect of moisture on interfacial energy was calculated by running a molecular dynamics sim-ulation. A series of MD models consisting of a network of epoxy macromolecules and aluminum atoms with different amount of water molecules at its interface were built. The mass ratio of water molecules to epoxy varied from 0 to 12. 5% while the surrounding temperature was kept at 370 K in order to simulate a similar environment condition in accelerated aging test. Calculations were carried out at different humidity level with a prescribed moisture concen-tration value,using the NVT ensembles. From the simulation results,a remarkable decrease of epoxy non-bond en-ergy is observed,which consistent with that the interfacial energy between the epoxy and aluminum substrate weaken severely when water molecules increase.