本論文是利用分子動力學模擬方法，進行了石墨烯與高分子聚合物形成奈米複合材料之熱傳導和電子傳遞等相關物理性質研究，並且區分兩個部分進行探討。
第一主題:在石蠟與氧化石墨烯的體系中，我們的模擬所獲得結果與實驗觀察結果是一致的，顯示石墨烯和氧化石墨烯作為添加劑，都能增加石蠟的熱傳導率，其中氧化石墨烯比石墨烯更有效率。研究結果表明，熱傳導性質是源自於石墨烯（氧化石墨烯）和石蠟的振動模式的重疊和匹配。另外藉由相關的物理性質，如熱容量和擴散常數等，也有助於預測石墨烯和石蠟形成奈米複合材料的熱傳導變化。這一系統的模擬方式，使我們能夠研究在實驗過程中難以觀察到的熱力學相關性質。
第二主題: 利用MD模擬方法，將氧化石墨烯(GO)分散於聚二甲基矽氧烷（PDMS）中形成奈米複合材料。從模擬數據得到氧化石墨烯的形貌改變，會影響整體系統的電子傳輸特性。經由計算其介電常數為PCG（404.983）> PNG（339.277）> PNSG（18.758）> PDMS（6.705）的遞減方式排列。這表明系統的導電性與GO在聚合物中的摺皺度有極度關聯性。此外，相關實驗數據結果，顯示了石墨烯的形態與電子傳遞之間的關聯性，對於未來以石墨烯作為高速傳輸電子元件設計具有重要的實際意義。

In this dissertation, we studied thermal conduction and electron transfer of graphene-related compounds mixed with polymer systems by molecular dynamics simulations. This work can be divided into two parts. .
I. In current study of the paraffin/graphene-oxide system, our simulation results agree with the experimental observation and show that both graphene and graphene-oxide additives could enhance the thermal conductivity of paraffin, while graphene-oxide performed more efficiently than graphene. Research results showed that the origin for the heat conduction is due to the overlap of vibration modes of graphene (graphene-oxide) and paraffin. Some related physical properties, such as heat capacity, diffusion constant, also help to predict the trend of heat conduction of graphene/paraffin system. Present simulation enables us to investigate thermal dynamics which is difficult to be observed by other experimental methods.
II. Atomistic MD simulations have been performed on a hybrid nanostructured system of dispersed graphene-oxide sheets in polydimethylsiloxane (PDMS) matrix. From the simulation the shapes of GO sheets were obtained and correlated to the electron transport properties of the system. The simulated dielectric constants are in the order PCG (404.983)> PNG (339.277) > PNSG (18.758) > PDMS (6.705).This indicates that the conductivity of the system is related to the wrinkles of GO sheets which due to the restriction of GO in the polymer matrix. In addition, these results highlight the coupling between morphology and electronic properties, which has important practical implications for the design of the large-scale high-speed graphene electronics.

論文審定書 i
論文公開授權書 ii
誌 謝 iii
摘 要 iv
Abstract v
Table of Contents vii
List of Figures x
List of Tables xiii
Chapter 1 Introduction 1
1.1 Motivation 1
1.1.1 Significance of Graphene 4
1.1.2 Significance of graphene oxide 7
1.1.3 Energy band structure of graphene 9
1.2 Objective 9
1.3 Thesis outline 10
Chapter 2 Computer Simulation Method 11
2.1 Molecular Dynamics Simulation 11
2.1.1 Molecular dynamics 11
2.1.2 Verlet Leap-frog Integration 12
2.1.3 Force Field 12
2.2 Temperature 14
2.3 Periodic boundary condition 15
2.4 Cutoff radius 16
2.5 MD Procedure 17
2.6 Non-Equilibrium Molecular Dynamics 18
Chapter 3. Calculating thermodynamic properties to graphene/ paraffin nanocompsite 21
3.1 Introduction 21
3.2 Simulated systems 22
3.3 Simulation method 23
3.4 Results and discussion 25
Chapter 4 Graphene Wrinkles Electronic Transport in Nanocomposites 43
4.1 Introduction 43
4.2 Simulated systems 44
4.3 Simulation method 45
4.4 Results and discussion 46
4.5 Summary 51
Chapter 5 Conclusion 65
References 67

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