本研究主要以非平衡態分子動力學模擬方法，探討奈米碳管的非局部效應及石墨烯的同調傳輸。於非局部效應，首先改變控溫層沿圓周方向的範圍及軸向長度，藉此探討其對非局度效應的影響，接著改變結構長度，探討其對非局度效應的影響，並探討非局部效應與異常型傳輸之間的關聯性。於同調傳輸，首先製作圓孔聲子晶體，改變其單位晶格尺寸觀察同調傳輸現象，並改變結構長度、系統溫度及製造缺陷，探討長度、溫度、缺陷效應對同調傳輸的影響，最後改變空孔的幾何形狀及排列方式，探討其對同調傳輸的影響。
於非局部效應，發現固定控溫層軸向的長度，改變其圓周方向覆蓋的面積，當面積越大非局部效應越小。另外固定控溫層的範圍，非局部效應將隨著結構長度增長有下降的趨勢，最終非局部效應趨近於0，但發現當非局部效應消失時系統依然屬於異常型傳輸。於同調傳輸，發現圓孔聲子晶體存在同調傳輸現象，且由縱向模態0-8THz的聲子貢獻，但當結構長度過短或過長時則無法觀察此現象。另外發現些微的缺陷對熱傳導係數與同調傳輸有劇烈的影響，最後發現不規則排列的聲子晶體也能抑制同調傳輸。

The purpose of the study was to explore the nonlocal effects in carbon nanotubes (CNTs) and the coherent transport in graphene by using non-equilibrium molecular dynamics simulation method.
In the study of nonlocal effect in CNT, the coverage area along the circumferential direction and axial length of the temperature control slab was varied to explore their effects on nonlocal effect. The effect of CNT length was also examined. The correlation between the nonlocal effect and anomalous transport was discussed. In the study of coherent transport in graphene, phononic crystal of circular holes were created, and the length of unit cell was varied to explore the phenomenon of coherent transport. The length and the defects of the structure, the temperature of the system were varied to explore their effects on the coherent transport. Then, the effect of the shape and the arrangement of the holes were also examined.
In the study of nonlocal effect in CNT, it was found that the larger the coverage area of the temperature control slab was, the smaller the nonlocal effect was. As the length of CNT increased, the nonlocal effect tend to decreased, and eventually the nonlocal effect disappeared, but anomalous transport still existed. In the study of coherent transport in graphene, it was found that coherent transport existed in phononic crystal of circular holes, which is caused by longitudinal mode phonons within 0-8THz frequency range. However, this phenomenon could not be observed if the length of the structure was too short or too long. In addition, a few defects would cause a dramatic impact on coherent transport made thermal conductivity drop seriously. Finally, it was found that phononic crystals of irregular arrangement could also suppress coherent transport.

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