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基于分子动力学的无定形纤维素热力学性质仿真

DOI: 10.13336/j.1003-6520.hve.2015.02.011, PP. 432-439

Keywords: 分子动力学,无定形纤维素,温度,弹性模量,氢键,键运动,末端距

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Abstract:

为更深入地在微观角度上研究变压器绝缘纸老化机理,利用分子动力学仿真,对不同温度下纤维素无定形区的热力学性质进行了研究。结果表明纤维素无定形区为各向同性弹性材料,其弹性系数和各模量随着模拟温度的升高均有减小的趋势,与晶区相比,温度对其影响较大;无定形区的刚性随温度升高出现较大减弱;随着温度升高,无定形区内氢键数量减少,并且分子内氢键数目较分子间氢键数目下降快。对比晶区内的氢键数目在相同模拟温度下的极小变化,可知纤维素的老化首先是从纤维素的无定形区内分子间的氢键被破坏开始的。随模拟温度的升高,纤维素分子链运动加剧,但其末端距无明显变化。温度对纤维素无定形区的力学性质和氢键的影响从分子层次上阐明了纤维素绝缘老化实验中结晶度升高及无不定形区先行老化的微观机理。

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