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含能材料  2014 

NC/PEG共混体系组分间的相互作用及其微观结构

DOI: 10.3969/j.issn.1006-9941.2014.03.002

Keywords: 物理化学,硝化纤维素,聚乙二醇,分子动力学模拟,介观动力学模拟

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Abstract:

用溶液共混法制备了硝化纤维素/聚乙二醇(NC/PEG)共混物,采用红外光谱和偏光显微镜表征了共混物两组分的相互作用和共混体系微观结构。结果表明,NC与PEG分子间存在较强的相互作用,PEG以碎晶的形式分布在共混体系中。用分子动力学模拟研究了NC和PEG分子间的相互作用机理,通过介观动力学模拟得到共混体系微观结构及密度分布图,两种模拟结果与实验结果均保持较高的一致性。表明,分子动力学和介观动力学模拟能表征NC/PEG体系分子间相互作用和微观结构。

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