近年來，在分子運動控制的領域，已經有了相當多的研究及成果，然而卻因為模型皆過於簡化，使得應用的層面大大地受到限制。基於Matlab在控制領域應用上的便利性，本論文的目的為在Matlab中建立一真實的分子運動模擬環境，期望將來能夠與分子控制作一結合。文中以分子動力學為基礎，來為分子運動系統建立模型。先是以計算氬(argon)之徑向分布函數(Radial Distribution Function, RDF)，來初步驗證程式的正確性。緊接著探討液態氬之表面張力性質，計算出氬液滴在不同系統參數下之表面張力值，並與文獻作一比較，以對建立的模擬環境作更進一步的驗證。

There has been a great deal of effort made on the control of molecular systems in recent years. However, their applications are greatly restricted because the models are all too simple. Owing to the convenience of applications of Matlab to control, the thesis is to establish a realistic simulation environment for the motion of molecules in Matlab which we can connect with molecular control in the future. In this thesis, we model molecular systems using molecular dynamics. To verify the designed program, we calculate the radial distribution function of argon first. Next, we discuss liquid argon droplets and calculate the values of surface tension under different system parameters. Finally, the results of calculation are compared with those in the literature to verify the model further.

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