聚丙烯无定形化的分子动力学模拟任务书

 2021-10-06 12:32:38

1. 毕业设计(论文)的内容和要求

(1)通过查阅文献,了解有关本课题的国内外研究现状;

(2)学习和掌握有关计算软件的使用;

(3)以聚丙烯为研究体系,利用Lammps 软件对体系进行计算,分析体系的分子动力学和热力学特点;

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2. 参考文献

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[2] 付一政,刘亚青,兰艳花.聚丙烯玻璃化转变温度的分子动力学模拟[J].高分子材料科学与工程.2009(10)

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[14] Dauber-Osguthorpe P, Roberts V A, Osguthorpe D J, et al. Structure and Energetics of Ligand Binding to Proteins: E. Coli Dihydrofolate Reductase-Trimethoprim, A Drug-Receptor System [J]. Proteins, 1998, 4(1): 31~47.

[15] Ott K-H, Meyer B. Parametrization of GROMOS Force Field for Oligosaccharides and Assessment of Efficiency of Molecular Dynamics Simulations [J]. J Comp Chem, 1996, 17(8): 1068~1084.

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