本研究利用分子動力學 (Molecular Dynamics)模擬在奈米尺度下，對聚苯乙烯和cis-1,4順式聚丁二烯之嵌段聚合物(diblcok copolymer)的組成討論，從兩高分子聚合物本身考慮不同的因素，利用排列方式、溫度控制、濃度分佈等等來觀察聚合物之自聚合(self-assembly)現象，對於組成的結構做分析。
從實驗結果中，對於聚丁二烯以及聚苯乙烯的模擬皆有有所確立性，此外在於丁苯聚合物的探討中，可以發現少量的模擬粒子下，丁苯聚合物的聚合現象便可觀察出其端倪。利用物性的測量，可比較出不同比例下的丁苯聚合物，分子數目越多的聚合物，因為分層現象影響，使得分子聚集讓迴旋半徑變小。

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