本文利用分子動力學模擬方法與熱噪音的概念，藉由奈米碳管的熱擾動現象探討其楊氏係數；同時也利用分子動力學模擬方法探討奈米碳管的熱機行為：挫曲變形形態、挫曲應變、楊氏係數等問題，並提出尺度效應進一步分類奈米碳管的挫曲形態；同時也研究水在奈米碳管內部的動態行為，獲得水在奈米碳管內部的最佳幾何位置，以及探討水擴散的機制。
奈米結構具有熱噪音與量子噪音的現象，由於奈米碳管的自然頻率與系統溫度相較之下，僅考慮熱噪音的影響即可，因此可以藉由分子動力學方法測定奈米碳管懸臂梁端部振幅的熱擾動變異數，再以古典振動力學所獲得的解析形態逆解奈米碳管的楊氏係數。此外，藉由本文所提出的細長比概念，可以藉由應變能密度與壓縮應變的關係分類挫曲變形形態，並進一步確認奈米碳管在奈米尺度下的長柱挫曲、短柱挫曲、雙層效應、多層效應、溫度效應等的特徵，同時也利用加載/卸載的行為獲得奈米碳管的楊氏係數，其結果並與奈米碳管熱擾動時所獲得的楊氏係數吻合。藉由分子動力學模擬方法也可以獲得水奈米碳管內部的動態行為與運動機制，並得知奈米碳管的尺度與溫度效應對於水的動態行為之影響，同時也確定一顆水在奈米碳管內部的最佳幾何位置。

Using both the molecular dynamics simulation method and the concept of the thermal noise based on nanostructure`s characteristics, the Young`s modulus of a carbon nanotube is investigated under the thermal perturbation phenomenon circumstance. Using the molecular dynamics simulation method again, the thermo-mechanical behaviors, buckling patterns, the buckling strain, and the Young`s modulus of a carbon nanotube are also verified. Further, the buckling patterns of a carbon nanotube are classified by the scaling effects. Meanwhile, the dynamical behaviors of water molecules inside a carbon nanotube are also studies. The optimal geometric position of one water molecule inside a carbon nanotube is proposed. Moreover, the diffusive mechanism of water molecules filled in a carbon nanotube is investigated.
The both thermal and quantum noise of the nanostructure is natural. Only the thermal noise is able to influence the dynamic behavior of a carbon nanotube herein, owing to the comparison of natural frequency and system temperature. The transverse amplitude`s variance of a cantilever beam of a carbon nanotube`s free end is able to evaluated by the molecular dynamics method. The analytic Young`s modulus of a carbon nanotube is inversely obtained by the closed form of the formula related the Young`s modulus of the transverse amplitude`s variance of a carbon nanotube from the classical vibration mechanics. In addition using the concept of the slenderness ratio, the buckling patterns are classified via the relationship between strain energy density and buckling strain of a carbon nanotube. Further, the nanoscale long-column, short-column, double-layer, multi-layer and temperature effects of a carbon nanotube are confirmed. Meanwhile, the Young`s modulus of a carbon nanotube is evaluated via the loading/unloading behavior of a carbon nanotube. It agrees very much with the former study from the cantilever beam`s free vibration of a carbon nanotube. The both dynamic behaviors and motion mechanism of water molecules inside a carbon nanotube are also investigated by the molecular dynamics simulation method. The both scale and thermal influencing on water molecules filled with a carbon nanotube is proposed. The optimal geometric position of one water molecule inside a carbon nanotube is confirmed in the present study.

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