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;
2. 参考文献
[1] Alder B J, Wainwright T E. Phase Transition for a Hard Sphere System [J]. J Chem Phys, 1957, 27(5): 1208~1209. [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) [3] Rahman A. Correlations in the Motion of Atoms in Liquid Argon [J]. Phys Rev, 1964, 136(2): A405~A411. [4] Stillinger F H, Rahman A. Improved Simulation of Liquid Water by Molecular Dynamics [J]. J Chem Phys, 1974, 60(4): 1545~1557. [5] Verlet L. Computer Experiments on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules [J]. Phys Rev, 1967, 159(1):98~103. [6] W C Swope, H C Anderson, P H Berens, et al. A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters [J]. J Chem Phys, 1982, 76(1): 637~649. [7] Honeycutt R W. The Potential Calculation and Some Applications [J]. Methods in Comput Phys, 1970, 9: 136~211. [8] Beeman D. Some Multistep Methods for Use in Molecular Dynamics Calculations [J]. J Comput Phys, 1976, 20(2): 130~139. [9] Gear C W. Numberical Intial Value Problems in Ordinary Differential Equation [M]. New Jersey: Prentice Hall Upper Saddle River, 1971. [10] Sun H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications Overview with Details on Alkane and Benzene Compounds [J]. J Phys Chem B, 1998, 102(38): 7338~7364. [11] Cornell W D, Cieplak P, Kollman P A, et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids and Organic Molecules [J]. J Am Chem Soc, 1995, 117(19): 5179~5197. [12] Jun-Sheng Yang, Chuan-Lu Yang, et al. J. Phys. Chem. B 2012, 116, 2040 2047 [13] Mackerell A D, Wiorkiewiczkuczera J, Karplus M. An All-Atom Empirical Energy Function for the Simulation of Nucleic Acids [J]. J Am Chem Soc, 1995, 117(48): 11946~11975. [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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