本文以分子動力學方法模擬流體介質與奈米碳管之交互作用。文中將奈米碳管與管內流體介質填充物整體視為均質懸臂樑系統，運用統計力學方法，透過奈米碳管自由振動時於自由端位移的標準差計算出該系統之楊氏模數，依此探討流體介質與溫度變化對系統機械性質之影響。研究中發現，含有填充物之奈米碳管其楊氏模數大於空心奈米碳管。在碳管的鍵長和鍵角之結構特徵分析上，發現鍵角在不同溫度作用下變化不大，然而當填充率達到100%以上時，鍵長將明顯增加，使奈米碳管呈現均勻膨脹現象。

This paper presents a study on the interactions between fluidic monomers and carbon nanotube by using molecular dynamics simulation. Herein the structure of the carbon nanotube associated with the stuffing fluidic monomers is regarded as a homogeneous cantilever beam system. The displacement standard deviation at the free end of the free-vibrating nanotube is used to estimate the mechanical property of the system by using statistical mechanics and the effects of the fluidic monomers and temperature variation are discussed in the study. It was found that the filled carbon nanotubes have higher Young’s modulus than the unfilled ones. Furthermore, the bond angle of carbon nanotubes varies slightly in different temperatures, but it increases significantly as the filling rate of the fluidic monomers in the nanotube reaches 100%, which results in a uniform volume expansion of the carbon nanotube.

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