臺灣博碩士論文加值系統

　本研究以分子動力學理論為基礎，建構石墨烯及三維柱狀結構石墨烯儲氫之模型，而氫分子間、碳原子與氫分子間的作用力皆是以Lennard-Jones勢能函數來描述，分析氫分子於不同環境條件下於石墨烯及三維柱狀結構石墨烯結構之吸附與釋放機制，前者主要探討不同壓力、溫度、層數及層間距狀態下，石墨烯吸附氫分子後的現象與重量百分比(wt%)，並以等速率升溫的方式改變系統溫度，探討氫釋放的變化，藉由重量百分比(wt%)分析及觀察氫分子釋放的過程，而後者除了變化系統壓力、溫度、間距效應外，也將針對結構中的奈米碳管幾何結構來作探討。模擬結果顯示出，石墨烯及三維柱狀結構石墨烯皆會隨著溫度的增加、壓力及層間距大小的減少，使儲氫量因此受到影響而有遞減的現象。三維柱狀結構石墨烯儲氫量會隨著碳管直徑的增大而稍微地增加。另外，在石墨烯釋放氫氣的部分，在相同升溫速率及系統條件下，氫分子的釋放量會隨著層間距大小的增大釋放越多。在一低溫、高壓及較大的層間距的系統中，可以達到最好的儲氫量。

The adsorption of hydrogen on graphenes and a three-dimensional pillared graphene structure under various environments is studied using molecular dynamics simulations. Lennard-Jones potential is used for hydrogen-carbon and hydrogen-hydrogen respectively. The effects of temperature, pressure, and the geometric structure of graphenes and pillared graphene are evaluated in terms of molecular trajectories, binding energy, binding force, and gravimetric hydrogen storage capacity (HSC). The simulation results show that the amount of the hydrogen adsorption decreases as the temperature increase and gap decrease. The gravimetric hydrogen storage capacity (HSC) is only slightly improved by increasing the CNT diameter. Relaxation of hydrogen along with gap increases. A low temperature, a high pressure, and a large gap between graphene sheets maximize the hydrogen storage capacity.

中文摘要 i
Abstract ii
致謝 iii
目錄 iv
表目錄 Vii
圖目錄 Viii
符號說明 xi
第一章 緒論 1
1.1 前言 1
1.2 石墨烯及儲氫技術介紹 3
1.2.1 石墨烯發展背景 3
1.2.2 儲氫技術 5
1.3 文獻回顧 5
1.3.1 分子動力學之文獻回顧 6
1.3.2 奈米碳管儲氫實驗及模擬之文獻回顧 7
1.3.2 石墨烯儲氫實驗及模擬之文獻回顧 8
1.4 研究動機與目的 9
1.5 本文架構 10
第二章 分子動力學理論 11
2.1 分子動力學基本理論與假設 11
2.2 正則系綜 12
2.3分子間作用力 12
2.4 勢能函數 13
2.5 初始條件設定 17
2.6 Rescaling方法 17
2.7 週期邊界條件 18
2.8 最小映像法則 20
2.9 系統壓力控制及統計 22
2.10儲氫量之判定與統計 22
2.11均方根位移與擴散係數 23
第三章 分子動力學數值模擬方法 24
3.1 物理模型 24
3.1.1 單層石墨烯儲氫模型 24
3.1.2 三維柱狀結構石墨烯儲氫模型 25
3.2 勢能函數之選用 27
3.2.1 H2-H2和C-H2間之作用勢能函數 27
3.3 運動方程式 28
3.3.1 Gear五階預測修正法 28
3.3.2 Verlet法 31
3.4 參數無因次化 31
3.5 截斷半徑法 33
3.5.1 Verlet鄰近表列法 34
3.5.2 Cell link鄰近表列法 36
3.5.3 Cell link表列法結合Verlet表列法 37
3.6 程式流程圖 37
第四章 模擬結果與討論 39
4.1 單層石墨烯儲氫模擬分析 39
4.1.1 單層石墨烯儲氫機制過程 39
4.1.2 壓力效應 39
4.1.3 溫度效應 42
4.1.4 層數效應 44
4.1.5 間距效應 46
4.1.6 氫氣釋放 48
4.2 三維柱狀結構石墨烯儲氫模擬分析 54
4.2.1 三維柱狀結構石墨烯儲氫機制過程 54
4.2.2 壓力效應 55
4.2.3 溫度效應 60
4.2.4 間距效應 62
4.2.5 管徑效應 64
第五章 結論與建議 66
5.1 結論 66
5.2 建議與未來展望 67
參考文獻 68
附錄A 73
簡歷 81

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