在Materials Studio 4.0软件平台上,采用Compass力场,针对国产碳纤维/环氧树脂复合材料的界面,建立了分子模型並对界面结合能进行了研究.首先,设计了一种简便的建立界面模型的方法,即先分别建立环氧树脂基体分子模型以及碳纤维表面分子模型,然后进行复合从而得到界面分子模型,其中的重点和难点是环氧树脂基体分子模型的建立;其次,利用该方法分别建立了氧化处理前后的界面分子模型;最后,利用模型进行计算,比较了氧化处理前后界面结合能的变化.结果表明:该方法所需计算量较小,可以在一定程度上反映界面的特性;采用分子模拟的方法,可以非常简便地对界面结合能进行定性研究.
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